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KIBDEF_clean

Eu(CO2)3(CH)2 crystallizes in the orthorhombic Fddd space group. The structure consists of thirty-two 02329_fluka molecules inside a Eu(CO2)3 framework. In the Eu(CO2)3 framework, Eu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Eu(1)-O(1) bond lengths are 2.37 Å. Both Eu(1)-O(2) bond lengths are 2.49 Å. Both Eu(1)-O(3) bond lengths are 2.45 Å. There are two inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(3) atoms. Both C(3)-O(3) bond lengths are 1.25 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted water-like geometry to one Eu(1) and one C(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(3) atom. Linkers: 4 [O]C(=O)/C=C/C([O])=O ,2 [O]C(=O)C([O])=O. Metal clusters: 4 [Eu]. The MOF has largest included sphere 4.32 A, density 2.01 g/cm3, surface area 2474.96 m2/g, accessible volume 0.23 cm3/g

UMEQAG_clean

Tb2C18H6(SO4)3 crystallizes in the monoclinic P2/c space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(5), one O(7), and two equivalent O(6) atoms. The Tb(1)-O(1) bond length is 2.29 Å. The Tb(1)-O(10) bond length is 2.36 Å. The Tb(1)-O(12) bond length is 2.40 Å. The Tb(1)-O(5) bond length is 2.31 Å. The Tb(1)-O(7) bond length is 2.35 Å. There is one shorter (2.35 Å) and one longer (2.70 Å) Tb(1)-O(6) bond length. In the second Tb site, Tb(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. The Tb(2)-O(11) bond length is 2.35 Å. The Tb(2)-O(2) bond length is 2.29 Å. The Tb(2)-O(3) bond length is 2.34 Å. The Tb(2)-O(4) bond length is 2.26 Å. The Tb(2)-O(8) bond length is 2.33 Å. The Tb(2)-O(9) bond length is 2.33 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(5) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(4) atom. The C(2)-C(5) bond length is 1.48 Å. The C(2)-O(2) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(18), and one S(1) atom. The C(3)-C(18) bond length is 1.37 Å. The C(3)-S(1) bond length is 1.72 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(9) atom. The C(4)-C(10) bond length is 1.48 Å. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(9) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(8), and one S(2) atom. The C(5)-C(8) bond length is 1.37 Å. The C(5)-S(2) bond length is 1.73 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(13), and one S(3) atom. The C(6)-C(12) bond length is 1.47 Å. The C(6)-C(13) bond length is 1.38 Å. The C(6)-S(3) bond length is 1.73 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(11) and one H(1) atom. The C(7)-C(11) bond length is 1.36 Å. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(5) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(7) atom. The C(9)-C(11) bond length is 1.49 Å. The C(9)-O(10) bond length is 1.27 Å. The C(9)-O(7) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(16), one C(4), and one S(3) atom. The C(10)-C(16) bond length is 1.38 Å. The C(10)-S(3) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(7), one C(9), and one S(2) atom. The C(11)-S(2) bond length is 1.72 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(6), one O(12), and one O(6) atom. The C(12)-O(12) bond length is 1.26 Å. The C(12)-O(6) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(13)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(17), one O(11), and one O(8) atom. The C(14)-C(17) bond length is 1.48 Å. The C(14)-O(11) bond length is 1.26 Å. The C(14)-O(8) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(17) and one H(4) atom. The C(15)-C(17) bond length is 1.37 Å. The C(15)-H(4) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(16)-H(5) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(15), and one S(1) atom. The C(17)-S(1) bond length is 1.72 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(18)-H(6) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(17) and one C(3) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(11) and one C(5) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(10) and one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Tb(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Tb(1) and one C(12) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Tb(2) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(9) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Tb(2) and one C(14) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Tb(1) and one C(12) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [Tb]. The MOF has largest included sphere 7.18 A, density 1.58 g/cm3, surface area 2695.77 m2/g, accessible volume 0.33 cm3/g

TARWEO_clean

CdH(C2N3)3 crystallizes in the monoclinic C2/c space group. Cd(1) is bonded in a rectangular see-saw-like geometry to one N(5), one N(7), one N(8), and one N(9) atom. The Cd(1)-N(5) bond length is 2.26 Å. The Cd(1)-N(7) bond length is 2.28 Å. The Cd(1)-N(8) bond length is 2.40 Å. The Cd(1)-N(9) bond length is 2.28 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(3) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(6) atom. The C(2)-N(1) bond length is 1.38 Å. The C(2)-N(2) bond length is 1.33 Å. The C(2)-N(6) bond length is 1.33 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(8) atom. The C(3)-N(2) bond length is 1.35 Å. The C(3)-N(3) bond length is 1.35 Å. The C(3)-N(8) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a linear geometry to one N(4) and one N(5) atom. The C(4)-N(4) bond length is 1.31 Å. The C(4)-N(5) bond length is 1.15 Å. In the fifth C site, C(5) is bonded in a linear geometry to one N(6) and one N(7) atom. The C(5)-N(6) bond length is 1.30 Å. The C(5)-N(7) bond length is 1.16 Å. In the sixth C site, C(6) is bonded in a linear geometry to one N(8) and one N(9) atom. The C(6)-N(8) bond length is 1.31 Å. The C(6)-N(9) bond length is 1.15 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(4) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(4) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(2) and one C(5) atom. In the seventh N site, N(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(5) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(6) atom. In the ninth N site, N(9) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(6) atom. H(1) is bonded in a single-bond geometry to one N(1) atom. Linkers: 4 N#C[N]C1=[N]=[C](=[N]=C(N1)[N]C#N)[N]C#N. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.90 A, density 1.76 g/cm3, surface area 3289.85 m2/g, accessible volume 0.27 cm3/g

SOKWAS_clean

UC6H2SO4 crystallizes in the orthorhombic Pbcn space group. U(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. The U(1)-O(1) bond length is 2.37 Å. The U(1)-O(2) bond length is 2.38 Å. The U(1)-O(3) bond length is 2.36 Å. The U(1)-O(4) bond length is 2.42 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-S(1) bond length is 1.73 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one S(1) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-S(1) bond length is 1.72 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.26 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. S(1) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one U(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(1) and one C(6) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [U]. The MOF has largest included sphere 6.01 A, density 1.90 g/cm3, surface area 2219.94 m2/g, accessible volume 0.29 cm3/g

WAYMEQ_SL

AlC8H5O5 crystallizes in the orthorhombic Imm2 space group. Al(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The Al(1)-O(3) bond length is 1.81 Å. The Al(1)-O(4) bond length is 1.81 Å. Both Al(1)-O(1) bond lengths are 1.90 Å. Both Al(1)-O(2) bond lengths are 1.92 Å. There are six inequivalent C sites. In the first C site, C(3) is bonded in a distorted trigonal planar geometry to one C(6) and two equivalent C(2) atoms. The C(3)-C(6) bond length is 1.48 Å. Both C(3)-C(2) bond lengths are 1.39 Å. In the second C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5) and two equivalent C(1) atoms. The C(4)-C(5) bond length is 1.49 Å. Both C(4)-C(1) bond lengths are 1.39 Å. In the third C site, C(5) is bonded in a water-like geometry to one C(4) and two equivalent O(1) atoms. Both C(5)-O(1) bond lengths are 1.31 Å. In the fourth C site, C(6) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(2) atoms. Both C(6)-O(2) bond lengths are 1.28 Å. In the fifth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-H(1) bond length is 1.14 Å. In the sixth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-H(2) bond length is 1.14 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. The H(3)-O(3) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. The H(4)-O(4) bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one H(3) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one H(4) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one C(5) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one C(6) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Al]. The MOF has largest included sphere 6.99 A, density 0.98 g/cm3, surface area 3843.78 m2/g, accessible volume 0.48 cm3/g

HOXGEH_clean

(CH)2Sn2C11H16O5 is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six 02329_fluka molecules and nine Sn2C11H16O5 clusters. In each Sn2C11H16O5 cluster, there are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one C(12), one C(13), one O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing SnC2O3 trigonal bipyramids. The Sn(1)-C(12) bond length is 2.10 Å. The Sn(1)-C(13) bond length is 2.10 Å. The Sn(1)-O(4) bond length is 2.24 Å. There is one shorter (2.03 Å) and one longer (2.16 Å) Sn(1)-O(5) bond length. In the second Sn site, Sn(2) is bonded to one C(10), one C(11), one O(1), one O(3), and one O(5) atom to form distorted corner-sharing SnC2O3 trigonal bipyramids. The Sn(2)-C(10) bond length is 2.10 Å. The Sn(2)-C(11) bond length is 2.10 Å. The Sn(2)-O(1) bond length is 2.17 Å. The Sn(2)-O(3) bond length is 2.30 Å. The Sn(2)-O(5) bond length is 2.02 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(3) and two equivalent H(1,2) atoms. The C(2)-C(3) bond length is 1.50 Å. Both C(2)-H(1,2) bond lengths are 0.99 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(6) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.50 Å. In the seventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.26 Å. The C(9)-O(4) bond length is 1.26 Å. In the eighth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one Sn(2), one H(7), one H(8), and one H(9) atom. The C(10)-H(7) bond length is 0.98 Å. The C(10)-H(8) bond length is 0.98 Å. The C(10)-H(9) bond length is 0.98 Å. In the ninth C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to one Sn(2), one H(10), one H(11), and one H(12) atom. The C(11)-H(10) bond length is 0.98 Å. The C(11)-H(11) bond length is 0.98 Å. The C(11)-H(12) bond length is 0.98 Å. In the tenth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one Sn(1), one H(13), one H(14), and one H(15) atom. The C(12)-H(13) bond length is 0.98 Å. The C(12)-H(14) bond length is 0.98 Å. The C(12)-H(15) bond length is 0.98 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one Sn(1); one H(16); and two equivalent H(17,18) atoms. The C(13)-H(16) bond length is 0.98 Å. Both C(13)-H(17,18) bond lengths are 0.98 Å. There are fourteen inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(17,18) is bonded in a single-bond geometry to one C(13) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Sn(2) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sn(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sn(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Sn(2) and two equivalent Sn(1) atoms. Linkers: 6 [O]C(=O)Cc1ccccc1C([O])=O. Metal clusters: 3 O=[C]O[Sn]1O[C]O[Sn]O1.O=[C]O[Sn]1O[C]O[Sn]O1. RCSR code: nbo. The MOF has largest included sphere 7.22 A, density 1.76 g/cm3, surface area 3445.57 m2/g, accessible volume 0.24 cm3/g

KALGAH_clean

Ni2C22N4H14O9(C4H3)4(CH)2 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 02329_fluka molecules and thirty-two isobutylene molecules inside a Ni2C22N4H14O9 framework. In the Ni2C22N4H14O9 framework, Ni(1) is bonded to one N(1), one N(2), one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing NiN2O4 octahedra. The corner-sharing octahedral tilt angles are 69°. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-N(2) bond length is 2.11 Å. The Ni(1)-O(1) bond length is 2.05 Å. The Ni(1)-O(2) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(5) bond length is 2.10 Å. There are eleven inequivalent C sites. In the first C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(16) bond length is 1.39 Å. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.51 Å. In the second C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(14) atom. The C(18)-C(13) bond length is 1.39 Å. The C(18)-H(14) bond length is 0.94 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(19)-C(13) bond length is 1.51 Å. The C(19)-O(1) bond length is 1.25 Å. The C(19)-O(2) bond length is 1.25 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.27 Å. The C(20)-O(4) bond length is 1.26 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.94 Å. In the sixth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.94 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(8) bond length is 0.94 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.94 Å. In the ninth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(19) atom. The C(13)-C(14) bond length is 1.39 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.94 Å. In the eleventh C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(13) atom. The C(16)-H(13) bond length is 0.94 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(11) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(18) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(20) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a water-like geometry to two equivalent Ni(1) atoms. Linkers: 4 [O]C(=O)c1cccc(C([O])=O)c1 ,2 c1cc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccncc2)ccn1. Metal clusters: 2 O=[C]O[Ni@]12O[C]O[Ni@](O[C]=O)(O[C]O1)O2. RCSR code: dia. The MOF has largest included sphere 6.33 A, density 0.94 g/cm3, surface area 4327.14 m2/g, accessible volume 0.54 cm3/g

ASIQEA_clean

CuC26H18(N2O)4 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CuC26H18(N2O)4 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Cu(1)-N(2) bond lengths are 2.02 Å. Both Cu(1)-N(3) bond lengths are 2.00 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one N(1) atom. The C(1)-C(4) bond length is 1.40 Å. The C(1)-C(8) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.42 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(1) atom. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.34 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(13), one C(8), and one C(9) atom. The C(3)-C(13) bond length is 1.50 Å. The C(3)-C(8) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one N(4) atom. The C(5)-N(4) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(6)-N(1) bond length is 1.35 Å. The C(6)-N(2) bond length is 1.32 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(4) atom. The C(7)-C(10) bond length is 1.35 Å. The C(7)-N(2) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one H(7) atom. The C(10)-N(1) bond length is 1.38 Å. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(8) atom. The C(11)-C(12) bond length is 1.34 Å. The C(11)-N(3) bond length is 1.37 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one C(11), one N(4), and one H(9) atom. The C(12)-N(4) bond length is 1.38 Å. The C(12)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.30 Å. The C(13)-O(2) bond length is 1.22 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(6), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(5) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(13) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(13) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=N[Cu][N][C][CH][N].[CH]=[N].[CH]C(=[CH])[N].[CH][C]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]/[C]=C(\[CH])[N].[C]/[C]=C(\[C])[N][C].[C]=N[Cu].[C]=N[Cu].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][CH].[C][CH].[C][C][N]/C=C\[N][CH].[C][N].[C][N].[C][N].[C][N].[C][N][C]=[C].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]/N=C/C=N/[Cu]N=[C].[C]=N[Cu].[C]=N[Cu][N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]N([Cu])/C=C\[N].[C][N].[C][N].[C][N]/[C]=C/[C]/C=C(\[C])[N].[C][N][C]/C=N/c1[c][c]cc([N][C])c1.[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]C(=O)c1cc(-n2ccnc2)cc(-n2ccnc2)c1.[O][C]=O.[O][C]=O ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=C[N].[CH]=N[Cu][N].[CH]=[CH].[CH]=[N].[CH]=[N].[CH]=[N].[CH][N][C][C][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]/C=C(\[CH])N=[CH].[C]=N[Cu].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C(=[CH])N=[CH].[C]C(=[C])[N].[C][CH].[C][C].[C][N].[C][N].[C][N].[C][N].[C][N]/C=C\[N].[C][N][C].[C][N]c1[c][c]cc([N])c1.[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]/[C]=[C]\[C]=C(/[C])[N][C].[C]=N[Cu].[C]=N[Cu].[C]=N[Cu].[C]=O.[C]=O.[C]=O.[C][C]C([O])=O.[C][N].[C][N].[C][N].[C][N]C(=[CH])/[C]=C(\[C]=[C]\C([O])=O)[N][C].[C][N]C([C])=[CH].[C][N][C][C][N].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]C(=O)c1cc(-n2ccnc2)cc(-n2ccnc2)c1.[O]C(=O)c1cc(-n2ccnc2)cc(-n2ccnc2)c1 ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=C[N].[CH]=[N].[CH]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]/[C]=[C]/[N].[C]=N[Cu].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C(=[CH])[N][C][C]N([C])[Cu].[C]N([CH][C][N]c1c[c]cc([N])c1)[Cu]/N=C/[CH][N].[C][C].[C][N].[C][N].[C][N]/C=C\[N].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O. Metal clusters: 2 [Cu]. The MOF has largest included sphere 8.84 A, density 0.90 g/cm3, surface area 4964.96 m2/g, accessible volume 0.74 cm3/g

TOTVUV_clean

Cd9C18H12(N15O8)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(13), one N(7), one N(9), one O(4), one O(6), and one O(7) atom to form corner-sharing CdN3O3 octahedra. The corner-sharing octahedral tilt angles range from 72-73°. The Cd(1)-N(13) bond length is 2.31 Å. The Cd(1)-N(7) bond length is 2.35 Å. The Cd(1)-N(9) bond length is 2.26 Å. The Cd(1)-O(4) bond length is 2.38 Å. The Cd(1)-O(6) bond length is 2.30 Å. The Cd(1)-O(7) bond length is 2.21 Å. In the second Cd site, Cd(2) is bonded in a rectangular see-saw-like geometry to one N(14), one N(15), one O(2), and one O(5) atom. The Cd(2)-N(14) bond length is 2.37 Å. The Cd(2)-N(15) bond length is 2.28 Å. The Cd(2)-O(2) bond length is 2.35 Å. The Cd(2)-O(5) bond length is 2.30 Å. In the third Cd site, Cd(3) is bonded to one N(1), one N(11), one N(9), one O(3), one O(6), and one O(8) atom to form corner-sharing CdN3O3 octahedra. The corner-sharing octahedral tilt angles range from 72-73°. The Cd(3)-N(1) bond length is 2.35 Å. The Cd(3)-N(11) bond length is 2.45 Å. The Cd(3)-N(9) bond length is 2.33 Å. The Cd(3)-O(3) bond length is 2.31 Å. The Cd(3)-O(6) bond length is 2.27 Å. The Cd(3)-O(8) bond length is 2.25 Å. In the fourth Cd site, Cd(4) is bonded in a 6-coordinate geometry to one N(10), one N(12), one O(1), one O(4), one O(5), and one O(6) atom. The Cd(4)-N(10) bond length is 2.30 Å. The Cd(4)-N(12) bond length is 2.24 Å. The Cd(4)-O(1) bond length is 2.58 Å. The Cd(4)-O(4) bond length is 2.44 Å. The Cd(4)-O(5) bond length is 2.30 Å. The Cd(4)-O(6) bond length is 2.22 Å. In the fifth Cd site, Cd(5) is bonded in an octahedral geometry to two equivalent N(6), two equivalent O(1), and two equivalent O(5) atoms. Both Cd(5)-N(6) bond lengths are 2.35 Å. Both Cd(5)-O(1) bond lengths are 2.28 Å. Both Cd(5)-O(5) bond lengths are 2.26 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(7), one N(10), and one N(14) atom. The C(1)-C(7) bond length is 1.49 Å. The C(1)-N(10) bond length is 1.32 Å. The C(1)-N(14) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(6), one N(11), and one N(12) atom. The C(2)-C(6) bond length is 1.49 Å. The C(2)-N(11) bond length is 1.33 Å. The C(2)-N(12) bond length is 1.35 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(5) and two equivalent H(5,6) atoms. The C(3)-C(5) bond length is 1.49 Å. Both C(3)-H(5,6) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(2) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one N(15) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-N(15) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one C(2) and two equivalent H(2,4) atoms. Both C(6)-H(2,4) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(1) and two equivalent H(1,3) atoms. Both C(7)-H(1,3) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(8) atom. The C(8)-O(4) bond length is 1.27 Å. The C(8)-O(8) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(7) atom. The C(9)-O(3) bond length is 1.26 Å. The C(9)-O(7) bond length is 1.24 Å. There are fifteen inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cd(3), one C(5), and one N(7) atom. The N(1)-N(7) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(12) and one N(13) atom. The N(2)-N(12) bond length is 1.34 Å. The N(2)-N(13) bond length is 1.31 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(15) and one N(7) atom. The N(3)-N(15) bond length is 1.35 Å. The N(3)-N(7) bond length is 1.30 Å. In the fourth N site, N(4) is bonded in a linear geometry to one N(5) and one N(9) atom. The N(4)-N(5) bond length is 1.12 Å. The N(4)-N(9) bond length is 1.18 Å. In the fifth N site, N(5) is bonded in a single-bond geometry to one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cd(5), one N(14), and one N(8) atom. The N(6)-N(14) bond length is 1.34 Å. The N(6)-N(8) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cd(1), one N(1), and one N(3) atom. In the eighth N site, N(8) is bonded in a water-like geometry to one N(10) and one N(6) atom. The N(8)-N(10) bond length is 1.34 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cd(1), one Cd(3), and one N(4) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cd(4), one C(1), and one N(8) atom. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cd(3), one C(2), and one N(13) atom. The N(11)-N(13) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cd(4), one C(2), and one N(2) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Cd(1), one N(11), and one N(2) atom. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Cd(2), one C(1), and one N(6) atom. In the fifteenth N site, N(15) is bonded in a 3-coordinate geometry to one Cd(2), one C(5), and one N(3) atom. There are three inequivalent H sites. In the first H site, H(1,3) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2,4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cd(4), one Cd(5), and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(4), and one C(8) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(4), and one Cd(5) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(3), and one Cd(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(8) atom. Linkers: 6 [O]C(=O)CC1=NN=N[N]1. Metal clusters: 9 [Cd]. The MOF has largest included sphere 3.89 A, density 2.64 g/cm3, surface area 2579.39 m2/g, accessible volume 0.09 cm3/g

KOMHIF_clean

Nd2Cd3H48(C6O5)6 crystallizes in the hexagonal P6/mcc space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. All Nd(1)-O(3) bond lengths are 2.51 Å. All Nd(1)-O(2) bond lengths are 2.44 Å. Cd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cd(1)-O(1) bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one H(1), one H(2), and one O(3) atom. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. The C(2)-O(3) bond length is 1.51 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one H(3), one H(4), and one O(3) atom. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.97 Å. The C(3)-O(3) bond length is 1.50 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a water-like geometry to one C(2) and one H(3) atom. The H(2)-H(3) bond length is 0.54 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. In the fourth H site, H(4) is bonded in a distorted bent 150 degrees geometry to one C(3) and one H(4) atom. The H(4)-H(4) bond length is 0.89 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent C(2), and two equivalent C(3) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(1) atom. Linkers: 4 [CH2]CC([O])=O.[CH2][CH2].[O].[O][C]=O ,8 [CH2][CH2].[CH2][CH2].[O].[O][C]=O.[O][C]=O. Metal clusters: 4 [Nd] ,6 [Cd]. The MOF has largest included sphere 6.96 A, density 2.11 g/cm3, surface area 2453.64 m2/g, accessible volume 0.19 cm3/g

POLBEX_clean

Ga8P8(O11F)3 crystallizes in the orthorhombic P2_12_12 space group. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(11), one O(12), one O(18), and one O(7) atom to form GaO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(1)-O(11) bond length is 1.83 Å. The Ga(1)-O(12) bond length is 1.86 Å. The Ga(1)-O(18) bond length is 1.85 Å. The Ga(1)-O(7) bond length is 1.86 Å. In the second Ga site, Ga(2) is bonded to one O(1), one O(23), one O(30), one O(33), and one O(9) atom to form distorted GaO5 trigonal bipyramids that share a cornercorner with one Ga(7)O5F octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. The Ga(2)-O(1) bond length is 1.78 Å. The Ga(2)-O(23) bond length is 2.40 Å. The Ga(2)-O(30) bond length is 1.80 Å. The Ga(2)-O(33) bond length is 1.98 Å. The Ga(2)-O(9) bond length is 1.81 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(24), one O(5), and one O(6) atom to form GaO4 trigonal pyramids that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(3)-O(10) bond length is 1.83 Å. The Ga(3)-O(24) bond length is 1.86 Å. The Ga(3)-O(5) bond length is 1.84 Å. The Ga(3)-O(6) bond length is 1.85 Å. In the fourth Ga site, Ga(4) is bonded to one O(15), one O(2), one O(21), one O(27), and one F(2) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(8)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Ga(4)-O(15) bond length is 1.92 Å. The Ga(4)-O(2) bond length is 1.83 Å. The Ga(4)-O(21) bond length is 1.86 Å. The Ga(4)-O(27) bond length is 1.84 Å. The Ga(4)-F(2) bond length is 2.05 Å. In the fifth Ga site, Ga(5) is bonded to one O(14), one O(19), one O(25), one O(8), and one F(3) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(8)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. The Ga(5)-O(14) bond length is 1.83 Å. The Ga(5)-O(19) bond length is 1.97 Å. The Ga(5)-O(25) bond length is 1.85 Å. The Ga(5)-O(8) bond length is 1.84 Å. The Ga(5)-F(3) bond length is 2.02 Å. In the sixth Ga site, Ga(6) is bonded to one O(16), one O(20), one O(3), one O(31), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(7)O5F octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The Ga(6)-O(16) bond length is 1.85 Å. The Ga(6)-O(20) bond length is 1.85 Å. The Ga(6)-O(3) bond length is 1.89 Å. The Ga(6)-O(31) bond length is 1.86 Å. The Ga(6)-F(1) bond length is 2.04 Å. In the seventh Ga site, Ga(7) is bonded to one O(17), one O(28), one O(32), one O(33), one O(4), and one F(1) atom to form GaO5F octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Ga(6)O4F trigonal bipyramid, and a cornercorner with one Ga(2)O5 trigonal bipyramid. The Ga(7)-O(17) bond length is 1.94 Å. The Ga(7)-O(28) bond length is 1.92 Å. The Ga(7)-O(32) bond length is 1.94 Å. The Ga(7)-O(33) bond length is 2.02 Å. The Ga(7)-O(4) bond length is 1.92 Å. The Ga(7)-F(1) bond length is 1.95 Å. In the eighth Ga site, Ga(8) is bonded to one O(13), one O(22), one O(26), one O(29), one F(2), and one F(3) atom to form GaO4F2 octahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Ga(4)O4F trigonal bipyramid, and a cornercorner with one Ga(5)O4F trigonal bipyramid. The Ga(8)-O(13) bond length is 1.90 Å. The Ga(8)-O(22) bond length is 1.95 Å. The Ga(8)-O(26) bond length is 1.93 Å. The Ga(8)-O(29) bond length is 1.93 Å. The Ga(8)-F(2) bond length is 1.97 Å. The Ga(8)-F(3) bond length is 2.00 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(7)O5F octahedra, a cornercorner with one Ga(4)O4F trigonal bipyramid, a cornercorner with one Ga(6)O4F trigonal bipyramid, and a cornercorner with one Ga(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(5)O4F trigonal bipyramid, a cornercorner with one Ga(1)O4 trigonal pyramid, and corners with two equivalent Ga(3)O4 trigonal pyramids. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(2)O5 trigonal bipyramid, a cornercorner with one Ga(3)O4 trigonal pyramid, and corners with two equivalent Ga(1)O4 trigonal pyramids. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Ga(8)O4F2 octahedra, a cornercorner with one Ga(4)O4F trigonal bipyramid, a cornercorner with one Ga(5)O4F trigonal bipyramid, and a cornercorner with one Ga(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. The P(4)-O(13) bond length is 1.53 Å. The P(4)-O(14) bond length is 1.54 Å. The P(4)-O(15) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.56 Å. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Ga(7)O5F octahedra, a cornercorner with one Ga(5)O4F trigonal bipyramid, a cornercorner with one Ga(6)O4F trigonal bipyramid, and a cornercorner with one Ga(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. The P(5)-O(17) bond length is 1.52 Å. The P(5)-O(18) bond length is 1.53 Å. The P(5)-O(19) bond length is 1.51 Å. The P(5)-O(20) bond length is 1.59 Å. In the sixth P site, P(6) is bonded to one O(21), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Ga(8)O4F2 octahedra, a cornercorner with one Ga(4)O4F trigonal bipyramid, a cornercorner with one Ga(2)O5 trigonal bipyramid, and a cornercorner with one Ga(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. The P(6)-O(21) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.51 Å. The P(6)-O(23) bond length is 1.58 Å. The P(6)-O(24) bond length is 1.53 Å. In the seventh P site, P(7) is bonded to one O(25), one O(26), one O(27), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one Ga(8)O4F2 octahedra, a cornercorner with one Ga(7)O5F octahedra, a cornercorner with one Ga(4)O4F trigonal bipyramid, and a cornercorner with one Ga(5)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-50°. The P(7)-O(25) bond length is 1.54 Å. The P(7)-O(26) bond length is 1.53 Å. The P(7)-O(27) bond length is 1.57 Å. The P(7)-O(28) bond length is 1.49 Å. In the eighth P site, P(8) is bonded to one O(29), one O(30), one O(31), and one O(32) atom to form PO4 tetrahedra that share a cornercorner with one Ga(8)O4F2 octahedra, a cornercorner with one Ga(7)O5F octahedra, a cornercorner with one Ga(6)O4F trigonal bipyramid, and a cornercorner with one Ga(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-50°. The P(8)-O(29) bond length is 1.52 Å. The P(8)-O(30) bond length is 1.54 Å. The P(8)-O(31) bond length is 1.53 Å. The P(8)-O(32) bond length is 1.52 Å. There are thirty-three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ga(6) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ga(7) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(5) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ga(8) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ga(5) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ga(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Ga(6) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Ga(7) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Ga(5) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Ga(6) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ga(8) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Ga(5) and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Ga(8) and one P(7) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one Ga(7) and one P(7) atom. In the twenty-ninth O site, O(29) is bonded in a bent 120 degrees geometry to one Ga(8) and one P(8) atom. In the thirtieth O site, O(30) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(8) atom. In the thirty-first O site, O(31) is bonded in a bent 120 degrees geometry to one Ga(6) and one P(8) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Ga(7) and one P(8) atom. In the thirty-third O site, O(33) is bonded in a bent 120 degrees geometry to one Ga(2) and one Ga(7) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(6) and one Ga(7) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ga(4) and one Ga(8) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Ga(5) and one Ga(8) atom. Linkers: 32 [O]P([O])([O])=O. Metal clusters: 32 [Ga]. The MOF has largest included sphere 8.55 A, density 1.99 g/cm3, surface area 1953.90 m2/g, accessible volume 0.22 cm3/g

QOWRAV11_clean

Cu(OOCC6H4COO)(C5H3)2 is Indium-derived structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of sixteen 1,3,5-triisopropenyl benzene molecules and twelve Cu(OOCC6H4COO) clusters. In each Cu(OOCC6H4COO) cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.93 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(2)-C(8) bond length is 1.49 Å. The C(2)-O(1) bond length is 1.24 Å. The C(2)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. The C(3)-C(8) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(6)-C(8) bond length is 1.38 Å. The C(6)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(2) atom. Linkers: 16 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pto. The MOF has largest included sphere 16.31 A, density 0.72 g/cm3, surface area 4355.58 m2/g, accessible volume 0.90 cm3/g

WIFGOJ_clean

CdC2N4H3Cl crystallizes in the tetragonal I-4 space group. There are six inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(10), one N(15), one N(6), one Cl(1), and one Cl(6) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 82-85°. The Cd(1)-N(1) bond length is 2.32 Å. The Cd(1)-N(10) bond length is 2.38 Å. The Cd(1)-N(15) bond length is 2.43 Å. The Cd(1)-N(6) bond length is 2.43 Å. The Cd(1)-Cl(1) bond length is 2.54 Å. The Cd(1)-Cl(6) bond length is 2.56 Å. In the second Cd site, Cd(2) is bonded to one N(24), one N(5), one N(8), one N(9), one Cl(1), and one Cl(2) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 84-85°. The Cd(2)-N(24) bond length is 2.39 Å. The Cd(2)-N(5) bond length is 2.36 Å. The Cd(2)-N(8) bond length is 2.38 Å. The Cd(2)-N(9) bond length is 2.38 Å. The Cd(2)-Cl(1) bond length is 2.62 Å. The Cd(2)-Cl(2) bond length is 2.57 Å. In the third Cd site, Cd(3) is bonded to one N(16), one N(2), one N(23), one N(7), one Cl(2), and one Cl(3) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 83-84°. The Cd(3)-N(16) bond length is 2.27 Å. The Cd(3)-N(2) bond length is 2.48 Å. The Cd(3)-N(23) bond length is 2.37 Å. The Cd(3)-N(7) bond length is 2.39 Å. The Cd(3)-Cl(2) bond length is 2.54 Å. The Cd(3)-Cl(3) bond length is 2.54 Å. In the fourth Cd site, Cd(4) is bonded to one N(13), one N(19), one N(22), one N(3), one Cl(3), and one Cl(4) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 83-84°. The Cd(4)-N(13) bond length is 2.28 Å. The Cd(4)-N(19) bond length is 2.38 Å. The Cd(4)-N(22) bond length is 2.48 Å. The Cd(4)-N(3) bond length is 2.38 Å. The Cd(4)-Cl(3) bond length is 2.54 Å. The Cd(4)-Cl(4) bond length is 2.54 Å. In the fifth Cd site, Cd(5) is bonded to one N(12), one N(17), one N(20), one N(4), one Cl(4), and one Cl(5) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 84-85°. The Cd(5)-N(12) bond length is 2.38 Å. The Cd(5)-N(17) bond length is 2.37 Å. The Cd(5)-N(20) bond length is 2.40 Å. The Cd(5)-N(4) bond length is 2.39 Å. The Cd(5)-Cl(4) bond length is 2.57 Å. The Cd(5)-Cl(5) bond length is 2.62 Å. In the sixth Cd site, Cd(6) is bonded to one N(11), one N(14), one N(18), one N(21), one Cl(5), and one Cl(6) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 82-85°. The Cd(6)-N(11) bond length is 2.38 Å. The Cd(6)-N(14) bond length is 2.44 Å. The Cd(6)-N(18) bond length is 2.44 Å. The Cd(6)-N(21) bond length is 2.31 Å. The Cd(6)-Cl(5) bond length is 2.54 Å. The Cd(6)-Cl(6) bond length is 2.56 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.44 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(4) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(1,2,3) atoms. All C(2)-H(1,2,3) bond lengths are 0.96 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(5), and one N(8) atom. The C(3)-C(4) bond length is 1.56 Å. The C(3)-N(5) bond length is 1.33 Å. The C(3)-N(8) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(3); one H(5); and two equivalent H(4,6) atoms. The C(4)-H(5) bond length is 0.96 Å. Both C(4)-H(4,6) bond lengths are 0.96 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(12), and one N(9) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-N(12) bond length is 1.34 Å. The C(5)-N(9) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(5); one H(8); and two equivalent H(7,9) atoms. The C(6)-H(8) bond length is 0.96 Å. Both C(6)-H(7,9) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(13), and one N(16) atom. The C(7)-C(8) bond length is 1.56 Å. The C(7)-N(13) bond length is 1.32 Å. The C(7)-N(16) bond length is 1.32 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(7); one H(11); and two equivalent H(10,12) atoms. The C(8)-H(11) bond length is 0.96 Å. Both C(8)-H(10,12) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one N(17), and one N(20) atom. The C(9)-C(10) bond length is 1.54 Å. The C(9)-N(17) bond length is 1.32 Å. The C(9)-N(20) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(9) and three equivalent H(13,14,15) atoms. All C(10)-H(13,14,15) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(21), and one N(24) atom. The C(11)-C(12) bond length is 1.46 Å. The C(11)-N(21) bond length is 1.39 Å. The C(11)-N(24) bond length is 1.32 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(11) and three equivalent H(16,17,18) atoms. All C(12)-H(16,17,18) bond lengths are 0.96 Å. There are twenty-four inequivalent N sites. In the first N site, N(24) is bonded in a 3-coordinate geometry to one Cd(2), one C(11), and one N(23) atom. The N(24)-N(23) bond length is 1.36 Å. In the second N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the third N site, N(2) is bonded in a trigonal planar geometry to one Cd(3), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.32 Å. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Cd(4), one N(2), and one N(4) atom. The N(3)-N(4) bond length is 1.35 Å. In the fifth N site, N(4) is bonded in a 3-coordinate geometry to one Cd(5), one C(1), and one N(3) atom. In the sixth N site, N(5) is bonded in a 3-coordinate geometry to one Cd(2), one C(3), and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the seventh N site, N(6) is bonded in a trigonal planar geometry to one Cd(1), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.31 Å. In the eighth N site, N(7) is bonded in a trigonal planar geometry to one Cd(3), one N(6), and one N(8) atom. The N(7)-N(8) bond length is 1.31 Å. In the ninth N site, N(8) is bonded in a 3-coordinate geometry to one Cd(2), one C(3), and one N(7) atom. In the tenth N site, N(9) is bonded in a 3-coordinate geometry to one Cd(2), one C(5), and one N(10) atom. The N(9)-N(10) bond length is 1.33 Å. In the eleventh N site, N(10) is bonded in a trigonal planar geometry to one Cd(1), one N(11), and one N(9) atom. The N(10)-N(11) bond length is 1.28 Å. In the twelfth N site, N(11) is bonded in a trigonal planar geometry to one Cd(6), one N(10), and one N(12) atom. The N(11)-N(12) bond length is 1.32 Å. In the thirteenth N site, N(12) is bonded in a 3-coordinate geometry to one Cd(5), one C(5), and one N(11) atom. In the fourteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Cd(4), one C(7), and one N(14) atom. The N(13)-N(14) bond length is 1.33 Å. In the fifteenth N site, N(14) is bonded in a trigonal planar geometry to one Cd(6), one N(13), and one N(15) atom. The N(14)-N(15) bond length is 1.28 Å. In the sixteenth N site, N(15) is bonded in a trigonal planar geometry to one Cd(1), one N(14), and one N(16) atom. The N(15)-N(16) bond length is 1.37 Å. In the seventeenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(7), and one N(15) atom. In the eighteenth N site, N(17) is bonded in a 3-coordinate geometry to one Cd(5), one C(9), and one N(18) atom. The N(17)-N(18) bond length is 1.32 Å. In the nineteenth N site, N(18) is bonded in a trigonal planar geometry to one Cd(6), one N(17), and one N(19) atom. The N(18)-N(19) bond length is 1.33 Å. In the twentieth N site, N(19) is bonded in a trigonal planar geometry to one Cd(4), one N(18), and one N(20) atom. The N(19)-N(20) bond length is 1.32 Å. In the twenty-first N site, N(20) is bonded in a 3-coordinate geometry to one Cd(5), one C(9), and one N(19) atom. In the twenty-second N site, N(21) is bonded in a 3-coordinate geometry to one Cd(6), one C(11), and one N(22) atom. The N(21)-N(22) bond length is 1.34 Å. In the twenty-third N site, N(22) is bonded in a trigonal planar geometry to one Cd(4), one N(21), and one N(23) atom. The N(22)-N(23) bond length is 1.35 Å. In the twenty-fourth N site, N(23) is bonded in a trigonal planar geometry to one Cd(3), one N(22), and one N(24) atom. There are nine inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4,6) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(7,9) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(10,12) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(13,14,15) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(16,17,18) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Cd(1) and one Cd(2) atom. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to one Cd(2) and one Cd(3) atom. In the third Cl site, Cl(3) is bonded in a water-like geometry to one Cd(3) and one Cd(4) atom. In the fourth Cl site, Cl(4) is bonded in an L-shaped geometry to one Cd(4) and one Cd(5) atom. In the fifth Cl site, Cl(5) is bonded in an L-shaped geometry to one Cd(5) and one Cd(6) atom. In the sixth Cl site, Cl(6) is bonded in a water-like geometry to one Cd(1) and one Cd(6) atom. Linkers: 17 CC1=NN=N[N]1 ,7 CC1=N[N]N=N1. Metal clusters: 24 [Cd]. The MOF has largest included sphere 9.99 A, density 1.99 g/cm3, surface area 2857.27 m2/g, accessible volume 0.19 cm3/g

PEVXAQ_clean

NiC15N7H12O3(CH)3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules and two NiC15N7H12O3 clusters. In each NiC15N7H12O3 cluster, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square pyramidal geometry to one N(1), one N(5), one N(9), one O(1), and one O(2) atom. The Ni(1)-N(1) bond length is 2.06 Å. The Ni(1)-N(5) bond length is 2.10 Å. The Ni(1)-N(9) bond length is 2.11 Å. The Ni(1)-O(1) bond length is 2.14 Å. The Ni(1)-O(2) bond length is 2.09 Å. In the second Ni site, Ni(2) is bonded in a square pyramidal geometry to one N(12), one N(4), one N(7), one O(4), and one O(5) atom. The Ni(2)-N(12) bond length is 2.11 Å. The Ni(2)-N(4) bond length is 2.05 Å. The Ni(2)-N(7) bond length is 2.14 Å. The Ni(2)-O(4) bond length is 2.10 Å. The Ni(2)-O(5) bond length is 2.15 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(3) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(6) bond length is 1.47 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(5) atom. The C(6)-N(2) bond length is 1.27 Å. The C(6)-H(5) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(3), and one H(6) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-N(3) bond length is 1.27 Å. The C(7)-H(6) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(8)-N(4) bond length is 1.34 Å. The C(8)-H(7) bond length is 0.95 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(9) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(7) atom. The C(11)-C(12) bond length is 1.37 Å. In the tenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. The C(16)-C(15) bond length is 1.38 Å. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(18) bond length is 1.47 Å. In the eleventh C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(18) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-H(18) bond length is 0.95 Å. In the twelfth C site, C(27) is bonded in a distorted single-bond geometry to one C(28) and one H(23) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(23) bond length is 0.95 Å. In the thirteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(10), and one H(25) atom. The C(30)-C(28) bond length is 1.47 Å. The C(30)-N(10) bond length is 1.26 Å. The C(30)-H(25) bond length is 0.95 Å. In the fourteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(11), and one H(26) atom. The C(31)-C(35) bond length is 1.46 Å. The C(31)-N(11) bond length is 1.25 Å. The C(31)-H(26) bond length is 0.95 Å. In the fifteenth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(27) atom. The C(32)-N(12) bond length is 1.34 Å. The C(32)-H(27) bond length is 0.95 Å. In the sixteenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(29) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-H(29) bond length is 0.95 Å. In the seventeenth C site, C(35) is bonded in a trigonal planar geometry to one C(31), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.40 Å. In the eighteenth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(12), and one H(30) atom. The C(36)-N(12) bond length is 1.33 Å. The C(36)-H(30) bond length is 0.95 Å. In the nineteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(4), and one H(10) atom. The C(12)-N(4) bond length is 1.35 Å. The C(12)-H(10) bond length is 0.95 Å. In the twentieth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(30) atom. The C(28)-C(29) bond length is 1.39 Å. In the twenty-first C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(11) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-H(11) bond length is 0.95 Å. In the twenty-second C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(13) atom. The C(15)-H(13) bond length is 0.95 Å. In the twenty-third C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(5), and one H(14) atom. The C(17)-N(5) bond length is 1.33 Å. The C(17)-H(14) bond length is 0.95 Å. In the twenty-fourth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(9), and one H(24) atom. The C(29)-N(9) bond length is 1.34 Å. The C(29)-H(24) bond length is 0.95 Å. In the twenty-fifth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(6), and one H(15) atom. The C(18)-N(6) bond length is 1.25 Å. The C(18)-H(15) bond length is 0.95 Å. In the twenty-sixth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(16) atom. The C(19)-N(7) bond length is 1.32 Å. The C(19)-H(16) bond length is 0.95 Å. In the twenty-seventh C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-C(24) bond length is 1.48 Å. In the twenty-eighth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(7), and one H(19) atom. The C(23)-N(7) bond length is 1.34 Å. The C(23)-H(19) bond length is 0.95 Å. In the twenty-ninth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(8), and one H(20) atom. The C(24)-N(8) bond length is 1.25 Å. The C(24)-H(20) bond length is 0.95 Å. In the thirtieth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(25)-N(9) bond length is 1.33 Å. The C(25)-H(21) bond length is 0.95 Å. There are fourteen inequivalent N sites. In the first N site, N(11) is bonded in a distorted single-bond geometry to one C(31) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Ni(1), one C(25), and one C(29) atom. In the third N site, N(10) is bonded in a distorted single-bond geometry to one C(30) atom. In the fourth N site, N(14) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The N(14)-O(4) bond length is 1.27 Å. The N(14)-O(5) bond length is 1.27 Å. The N(14)-O(6) bond length is 1.23 Å. In the fifth N site, N(12) is bonded in a trigonal planar geometry to one Ni(2), one C(32), and one C(36) atom. In the sixth N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the seventh N site, N(2) is bonded in a distorted water-like geometry to one C(6) and one N(3) atom. The N(2)-N(3) bond length is 1.40 Å. In the eighth N site, N(3) is bonded in a distorted water-like geometry to one C(7) and one N(2) atom. In the ninth N site, N(4) is bonded in a trigonal planar geometry to one Ni(2), one C(12), and one C(8) atom. In the tenth N site, N(13) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The N(13)-O(1) bond length is 1.28 Å. The N(13)-O(2) bond length is 1.27 Å. The N(13)-O(3) bond length is 1.22 Å. In the eleventh N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(13), and one C(17) atom. In the twelfth N site, N(6) is bonded in a distorted single-bond geometry to one C(18) atom. In the thirteenth N site, N(7) is bonded in a trigonal planar geometry to one Ni(2), one C(19), and one C(23) atom. In the fourteenth N site, N(8) is bonded in a distorted single-bond geometry to one C(24) and one N(8) atom. The N(8)-N(8) bond length is 1.40 Å. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(27) atom. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one C(29) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(31) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(32) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one C(34) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(36) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Ni(1) and one N(13) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Ni(1) and one N(13) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(13) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Ni(2) and one N(14) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Ni(2) and one N(14) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(14) atom. Linkers: 13 [CH]([N][N][CH]c1cccnc1)c1cccnc1. Metal clusters: 8 [O]N1O[Ni]O1. The MOF has largest included sphere 5.00 A, density 1.21 g/cm3, surface area 4883.70 m2/g, accessible volume 0.27 cm3/g

JODGEP_clean

Er2CuC12H2(NO3)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a pentagonal planar geometry to one N(2), one N(4), one O(3), one O(4), and one O(7) atom. The Er(1)-N(2) bond length is 2.49 Å. The Er(1)-N(4) bond length is 2.46 Å. The Er(1)-O(3) bond length is 2.31 Å. The Er(1)-O(4) bond length is 2.34 Å. The Er(1)-O(7) bond length is 2.29 Å. In the second Er site, Er(2) is bonded in a pentagonal planar geometry to one O(10), one O(11), one O(12), one O(8), and one O(9) atom. The Er(2)-O(10) bond length is 2.32 Å. The Er(2)-O(11) bond length is 2.34 Å. The Er(2)-O(12) bond length is 2.37 Å. The Er(2)-O(8) bond length is 2.22 Å. The Er(2)-O(9) bond length is 2.44 Å. Cu(1) is bonded in a square co-planar geometry to one N(1), one N(3), one O(1), and one O(5) atom. The Cu(1)-N(1) bond length is 1.89 Å. The Cu(1)-N(3) bond length is 1.91 Å. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 1.95 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one N(2) atom. The C(4)-N(2) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.46 Å. The C(6)-O(5) bond length is 1.30 Å. The C(6)-O(6) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(3) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(2) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(4) atom. The C(9)-C(10) bond length is 1.47 Å. The C(9)-N(4) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(11)-O(11) bond length is 1.24 Å. The C(11)-O(12) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to two equivalent O(9) atoms. Both C(12)-O(9) bond lengths are 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to two equivalent O(10) atoms. Both C(13)-O(10) bond lengths are 1.24 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Er(1), one C(4), and one N(1) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(1), one C(7), and one N(4) atom. The N(3)-N(4) bond length is 1.33 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Er(1), one C(9), and one N(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. There are twelve inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(5) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(5) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one Er(1) and one C(10) atom. In the sixth O site, O(8) is bonded in a bent 150 degrees geometry to one Er(2) and one C(10) atom. In the seventh O site, O(9) is bonded in a distorted single-bond geometry to one Er(2) and one C(12) atom. In the eighth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(13) atom. In the ninth O site, O(11) is bonded in a bent 120 degrees geometry to one Er(2) and one C(11) atom. In the tenth O site, O(12) is bonded in a bent 120 degrees geometry to one Er(2) and one C(11) atom. In the eleventh O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the twelfth O site, O(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 3 [O]C(=O)C1=NN=C(C([O])=O)[CH]1 ,3 [O]C(=O)[C]1C=C(C([O])=O)N=N1 ,3 [O]C(=O)C([O])=O ,2 [O]C(=O)C1=CC(C([O])=O)=N[N]1. Metal clusters: 8 [Er] ,4 [Cu]. The MOF has largest included sphere 4.14 A, density 2.16 g/cm3, surface area 2627.71 m2/g, accessible volume 0.20 cm3/g

ABIXOZ_clean

Mo12Co3(P2O13)4 crystallizes in the triclinic P-1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(12), one O(22), one O(26), one O(6), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(5)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 45°. The Mo(1)-O(12) bond length is 2.29 Å. The Mo(1)-O(22) bond length is 1.94 Å. The Mo(1)-O(26) bond length is 1.99 Å. The Mo(1)-O(6) bond length is 2.05 Å. The Mo(1)-O(9) bond length is 2.08 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(15), one O(16), one O(21), and one O(25) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(3)O5 square pyramid, and an edgeedge with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(2)-O(11) bond length is 2.32 Å. The Mo(2)-O(15) bond length is 2.05 Å. The Mo(2)-O(16) bond length is 2.07 Å. The Mo(2)-O(21) bond length is 1.95 Å. The Mo(2)-O(25) bond length is 1.98 Å. In the third Mo site, Mo(3) is bonded to one O(13), one O(19), one O(20), one O(21), and one O(25) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 45°. The Mo(3)-O(13) bond length is 2.08 Å. The Mo(3)-O(19) bond length is 2.11 Å. The Mo(3)-O(20) bond length is 2.24 Å. The Mo(3)-O(21) bond length is 1.94 Å. The Mo(3)-O(25) bond length is 1.97 Å. In the fourth Mo site, Mo(4) is bonded to one O(11), one O(16), one O(23), one O(24), and one O(7) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 45°. The Mo(4)-O(11) bond length is 2.31 Å. The Mo(4)-O(16) bond length is 2.10 Å. The Mo(4)-O(23) bond length is 1.95 Å. The Mo(4)-O(24) bond length is 1.98 Å. The Mo(4)-O(7) bond length is 2.05 Å. In the fifth Mo site, Mo(5) is bonded to one O(14), one O(19), one O(20), one O(22), and one O(26) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(5)-O(14) bond length is 2.08 Å. The Mo(5)-O(19) bond length is 2.12 Å. The Mo(5)-O(20) bond length is 2.23 Å. The Mo(5)-O(22) bond length is 1.95 Å. The Mo(5)-O(26) bond length is 1.98 Å. In the sixth Mo site, Mo(6) is bonded to one O(10), one O(12), one O(23), one O(24), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 44°. The Mo(6)-O(10) bond length is 2.04 Å. The Mo(6)-O(12) bond length is 2.29 Å. The Mo(6)-O(23) bond length is 1.95 Å. The Mo(6)-O(24) bond length is 1.98 Å. The Mo(6)-O(9) bond length is 2.10 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(18), one O(5), one O(8), and two equivalent O(17) atoms to form CoO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one Co(1)O5 square pyramid. The Co(1)-O(18) bond length is 2.05 Å. The Co(1)-O(5) bond length is 2.03 Å. The Co(1)-O(8) bond length is 2.05 Å. There is one shorter (2.20 Å) and one longer (2.21 Å) Co(1)-O(17) bond length. In the second Co site, Co(2) is bonded to two equivalent O(24), two equivalent O(25), and two equivalent O(26) atoms to form CoO6 octahedra that share corners with two equivalent Mo(1)O5 square pyramids, corners with two equivalent Mo(2)O5 square pyramids, corners with two equivalent Mo(3)O5 square pyramids, corners with two equivalent Mo(4)O5 square pyramids, corners with two equivalent Mo(5)O5 square pyramids, and corners with two equivalent Mo(6)O5 square pyramids. Both Co(2)-O(24) bond lengths are 2.12 Å. Both Co(2)-O(25) bond lengths are 2.17 Å. Both Co(2)-O(26) bond lengths are 2.15 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, and a cornercorner with one Co(1)O5 square pyramid. The P(1)-O(15) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, and a cornercorner with one Co(1)O5 square pyramid. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(1), one O(13), one O(14), and one O(18) atom to form PO4 tetrahedra that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Co(1)O5 square pyramid. The P(3)-O(1) bond length is 1.58 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(14) bond length is 1.53 Å. The P(3)-O(18) bond length is 1.49 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(20), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Mo(6)O5 square pyramid. The P(4)-O(11) bond length is 1.55 Å. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(20) bond length is 1.57 Å. The P(4)-O(4) bond length is 1.49 Å. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mo(4) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(6) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mo(6) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(4), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(6), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mo(5) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Mo(2) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a water-like geometry to two equivalent Co(1) atoms. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one Mo(3) and one Mo(5) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(5), and one P(4) atom. In the twenty-first O site, O(21) is bonded in an L-shaped geometry to one Mo(2) and one Mo(3) atom. In the twenty-second O site, O(22) is bonded in an L-shaped geometry to one Mo(1) and one Mo(5) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one Mo(4) and one Mo(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(6), and one Co(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Co(2) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(5), and one Co(2) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 3 [Co] ,12 [Mo]. The MOF has largest included sphere 6.23 A, density 1.92 g/cm3, surface area 1880.20 m2/g, accessible volume 0.28 cm3/g

FIQZEM_clean

CdH4(C5O2)2(CH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of eight 02329_fluka molecules inside a CdH4(C5O2)2 framework. In the CdH4(C5O2)2 framework, Cd(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted edge-sharing CdO6 octahedra. The Cd(1)-O(3) bond length is 2.24 Å. The Cd(1)-O(4) bond length is 2.27 Å. There is one shorter (2.36 Å) and one longer (2.57 Å) Cd(1)-O(1) bond length. There is one shorter (2.42 Å) and one longer (2.61 Å) Cd(1)-O(2) bond length. There are ten inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(2)-C(8) bond length is 1.43 Å. The C(2)-H(5) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(3)-C(6) bond length is 1.43 Å. The C(3)-H(2) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(4)-C(10) bond length is 1.51 Å. The C(4)-C(12) bond length is 1.37 Å. The C(4)-C(8) bond length is 1.42 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-C(7) bond length is 1.52 Å. The C(5)-C(9) bond length is 1.38 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(6)-C(8) bond length is 1.44 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.26 Å. The C(7)-O(4) bond length is 1.26 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. In the eighth C site, C(9) is bonded in a single-bond geometry to one C(5) and one H(6) atom. The C(9)-H(6) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.27 Å. The C(10)-O(2) bond length is 1.26 Å. In the tenth C site, C(12) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(12)-H(3) bond length is 0.95 Å. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(10) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(7) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 4 [Cd]. The MOF has largest included sphere 3.86 A, density 1.57 g/cm3, surface area 3427.92 m2/g, accessible volume 0.24 cm3/g

IKUTOZ_clean

DyC16NH7O6(CH)4 crystallizes in the triclinic P-1 space group. The structure consists of eight 02329_fluka molecules inside a DyC16NH7O6 framework. In the DyC16NH7O6 framework, Dy(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Dy(1)-O(1) bond length is 2.34 Å. The Dy(1)-O(2) bond length is 2.46 Å. The Dy(1)-O(3) bond length is 2.27 Å. The Dy(1)-O(4) bond length is 2.33 Å. The Dy(1)-O(5) bond length is 2.39 Å. The Dy(1)-O(6) bond length is 2.28 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(4) atom. The C(1)-C(4) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(4) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(5) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(5) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(6) atom. The C(3)-C(6) bond length is 1.50 Å. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(7) atom. The C(4)-C(19) bond length is 1.37 Å. The C(4)-C(7) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(8) atom. The C(5)-C(20) bond length is 1.40 Å. The C(5)-C(8) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(9) atom. The C(6)-C(12) bond length is 1.37 Å. The C(6)-C(9) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(4) atom. The C(7)-C(10) bond length is 1.41 Å. The C(7)-C(19) bond length is 1.43 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(20), and one C(5) atom. The C(8)-C(11) bond length is 1.46 Å. The C(8)-C(20) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one C(6), and one N(1) atom. The C(9)-C(12) bond length is 1.38 Å. The C(9)-N(1) bond length is 1.43 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(7) and one H(1) atom. The C(10)-H(1) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(8) and one H(2) atom. The C(11)-H(2) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one H(3) atom. The C(12)-H(3) bond length is 0.93 Å. In the thirteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(17)-C(19) bond length is 1.43 Å. The C(17)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(20) and one H(9) atom. The C(18)-C(20) bond length is 1.43 Å. The C(18)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(4), and one C(7) atom. In the sixteenth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(5), and one C(8) atom. N(1) is bonded in a trigonal planar geometry to one C(9), one H(10), and one H(11) atom. The N(1)-H(10) bond length is 0.86 Å. The N(1)-H(11) bond length is 0.86 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one N(1) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one N(1) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Dy(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Dy(1) and one C(3) atom. Linkers: 4 [O]C(=O)c1c2ccccc2c(C([O])=O)c2ccccc12 ,1 Nc1cc(C([O])=O)c(N)cc1C([O])=O. Metal clusters: 1 [C]1O[Dy]234(O1)O[C]O[Dy]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.61 A, density 1.17 g/cm3, surface area 3647.04 m2/g, accessible volume 0.48 cm3/g

WODREO_clean

Co2C32N4H18O11(CH)6 crystallizes in the monoclinic P2_1/c space group. The structure consists of twenty-four 02329_fluka molecules inside a Co2C32N4H18O11 framework. In the Co2C32N4H18O11 framework, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(3), one O(1), one O(10), one O(3), one O(4), and one O(8) atom to form distorted corner-sharing CoNO5 octahedra. The Co(1)-N(3) bond length is 2.15 Å. The Co(1)-O(1) bond length is 2.04 Å. The Co(1)-O(10) bond length is 2.17 Å. The Co(1)-O(3) bond length is 2.18 Å. The Co(1)-O(4) bond length is 2.17 Å. The Co(1)-O(8) bond length is 2.02 Å. In the second Co site, Co(2) is bonded to one N(4), one O(10), one O(2), one O(7), and one O(9) atom to form corner-sharing CoNO4 square pyramids. The corner-sharing octahedral tilt angles are 75°. The Co(2)-N(4) bond length is 2.13 Å. The Co(2)-O(10) bond length is 2.24 Å. The Co(2)-O(2) bond length is 2.03 Å. The Co(2)-O(7) bond length is 2.06 Å. The Co(2)-O(9) bond length is 2.12 Å. There are thirty-two inequivalent C sites. In the first C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(24) bond length is 1.38 Å. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(28) bond length is 1.49 Å. In the second C site, C(26) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(14) atom. The C(26)-C(21) bond length is 1.40 Å. The C(26)-H(14) bond length is 0.95 Å. In the third C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(7), and one O(8) atom. The C(27)-C(23) bond length is 1.51 Å. The C(27)-O(7) bond length is 1.24 Å. The C(27)-O(8) bond length is 1.25 Å. In the fourth C site, C(28) is bonded in a bent 120 degrees geometry to one C(25), one O(10), and one O(9) atom. The C(28)-O(10) bond length is 1.27 Å. The C(28)-O(9) bond length is 1.26 Å. In the fifth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(29)-N(3) bond length is 1.32 Å. The C(29)-H(15) bond length is 0.95 Å. In the sixth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(19) atom. The C(33)-N(3) bond length is 1.32 Å. The C(33)-H(19) bond length is 0.95 Å. In the seventh C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(20) atom. The C(34)-N(4) bond length is 1.36 Å. The C(34)-H(20) bond length is 0.95 Å. In the eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(24) atom. The C(38)-N(4) bond length is 1.28 Å. The C(38)-H(24) bond length is 0.95 Å. In the ninth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the tenth C site, C(2) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.26 Å. In the eleventh C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. In the twelfth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the thirteenth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.39 Å. In the fourteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(4) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(4) bond length is 0.95 Å. In the fifteenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(1) bond length is 1.42 Å. In the sixteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(5) atom. The C(8)-H(5) bond length is 0.95 Å. In the seventeenth C site, C(9) is bonded in a 4-coordinate geometry to one C(10), one N(1), one O(11), and one O(5) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-N(1) bond length is 1.35 Å. The C(9)-O(11) bond length is 1.31 Å. The C(9)-O(5) bond length is 1.28 Å. In the eighteenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(19), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(19) bond length is 1.34 Å. In the nineteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twentieth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(7) bond length is 0.95 Å. In the twenty-first C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(18) bond length is 1.42 Å. In the twenty-second C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(8) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(8) bond length is 0.95 Å. In the twenty-third C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.51 Å. In the twenty-fourth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(16)-H(9) bond length is 0.95 Å. In the twenty-fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-H(10) bond length is 0.95 Å. In the twenty-sixth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.42 Å. In the twenty-seventh C site, C(19) is bonded in a distorted single-bond geometry to one C(10), one C(18), and one H(11) atom. The C(19)-H(11) bond length is 0.95 Å. In the twenty-eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(2), and one O(6) atom. The C(20)-N(2) bond length is 1.34 Å. The C(20)-O(6) bond length is 1.22 Å. In the twenty-ninth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one C(26), and one N(2) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-N(2) bond length is 1.42 Å. In the thirtieth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(12) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(12) bond length is 0.95 Å. In the thirty-first C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.39 Å. In the thirty-second C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one C(25), and one H(13) atom. The C(24)-H(13) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(7), one C(9), and one H(1) atom. The N(1)-H(1) bond length is 0.88 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(20), one C(21), and one H(2) atom. The N(2)-H(2) bond length is 0.88 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(29), and one C(33) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(34), and one C(38) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(34) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. There are eleven inequivalent O sites. In the first O site, O(4) is bonded in an L-shaped geometry to one Co(1) and one C(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one C(9) and one O(11) atom. The O(5)-O(11) bond length is 0.98 Å. In the third O site, O(6) is bonded in a single-bond geometry to one C(20) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(1) and one C(27) atom. In the fifth O site, O(9) is bonded in an L-shaped geometry to one Co(2) and one C(28) atom. In the sixth O site, O(10) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(28) atom. In the seventh O site, O(11) is bonded in a 2-coordinate geometry to one C(9) and one O(5) atom. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(27) atom. In the ninth O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the tenth O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the eleventh O site, O(3) is bonded in a distorted L-shaped geometry to one Co(1) and one C(2) atom. Linkers: 4 [C]O[O].[NH]c1cc(C([O])=O)cc(C([O])=O)c1.[O]C(=O)c1cc(NC(=O)c2ccc3c[c]ccc3c2)cc(C([O])=O)c1. Metal clusters: 8 [Co]. The MOF has largest included sphere 5.44 A, density 1.12 g/cm3, surface area 4303.44 m2/g, accessible volume 0.44 cm3/g

VEWKUF_clean

Zn3H64(C53O8)2 crystallizes in the triclinic P1 space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(11), one O(14), one O(17), and one O(7) atom. The Zn(1)-O(11) bond length is 1.79 Å. The Zn(1)-O(14) bond length is 1.88 Å. The Zn(1)-O(17) bond length is 1.78 Å. The Zn(1)-O(7) bond length is 1.77 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(10), one O(19), one O(22), and one O(29) atom. The Zn(2)-O(10) bond length is 1.78 Å. The Zn(2)-O(19) bond length is 1.77 Å. The Zn(2)-O(22) bond length is 1.79 Å. The Zn(2)-O(29) bond length is 1.88 Å. In the third Zn site, Zn(3) is bonded in an octahedral geometry to one O(12), one O(18), one O(20), one O(21), one O(8), and one O(9) atom. The Zn(3)-O(12) bond length is 1.84 Å. The Zn(3)-O(18) bond length is 1.84 Å. The Zn(3)-O(20) bond length is 1.84 Å. The Zn(3)-O(21) bond length is 1.83 Å. The Zn(3)-O(8) bond length is 1.84 Å. The Zn(3)-O(9) bond length is 1.84 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one O(1), one O(23), one O(27), and one O(30) atom. The Zn(4)-O(1) bond length is 1.78 Å. The Zn(4)-O(23) bond length is 1.78 Å. The Zn(4)-O(27) bond length is 1.79 Å. The Zn(4)-O(30) bond length is 1.88 Å. In the fifth Zn site, Zn(5) is bonded in a tetrahedral geometry to one O(13), one O(26), one O(3), and one O(6) atom. The Zn(5)-O(13) bond length is 1.87 Å. The Zn(5)-O(26) bond length is 1.78 Å. The Zn(5)-O(3) bond length is 1.77 Å. The Zn(5)-O(6) bond length is 1.79 Å. In the sixth Zn site, Zn(6) is bonded in an octahedral geometry to one O(2), one O(24), one O(25), one O(28), one O(4), and one O(5) atom. The Zn(6)-O(2) bond length is 1.83 Å. The Zn(6)-O(24) bond length is 1.82 Å. The Zn(6)-O(25) bond length is 1.84 Å. The Zn(6)-O(28) bond length is 1.84 Å. The Zn(6)-O(4) bond length is 1.84 Å. The Zn(6)-O(5) bond length is 1.84 Å. There are two hundred and three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(10), and one O(9) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(10) bond length is 1.27 Å. The C(1)-O(9) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 1.08 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(2) bond length is 1.08 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(35,141); one C(4); and one C(6,112) atom. The C(5)-C(35,141) bond length is 1.49 Å. The C(5)-C(6,112) bond length is 1.41 Å. In the sixth C site, C(6,112) is bonded in a distorted single-bond geometry to one C(5) and one H(3,67) atom. The C(6,112)-H(3,67) bond length is 1.08 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 1.08 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.47 Å. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-C(14) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(5) bond length is 1.08 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(6) bond length is 1.08 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(72) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-C(72) bond length is 1.48 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(7) atom. The C(13)-H(7) bond length is 1.08 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 1.08 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(16), one O(1), and one O(2) atom. The C(15)-C(16) bond length is 1.48 Å. The C(15)-O(1) bond length is 1.27 Å. The C(15)-O(2) bond length is 1.28 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9,12) atom. The C(17)-H(9,12) bond length is 1.08 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10,11) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-H(10,11) bond length is 1.08 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(69) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(69) bond length is 1.49 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(10,11) atom. The C(20)-H(10,11) bond length is 1.08 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(9,12) atom. The C(21)-H(9,12) bond length is 1.08 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(11), and one O(12) atom. The C(22)-C(23) bond length is 1.48 Å. The C(22)-O(11) bond length is 1.27 Å. The C(22)-O(12) bond length is 1.28 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(28) bond length is 1.40 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one C(25), and one H(13) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-H(13) bond length is 1.08 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(14) atom. The C(25)-C(26) bond length is 1.41 Å. The C(25)-H(14) bond length is 1.08 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-C(29) bond length is 1.49 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(15) atom. The C(27)-H(15) bond length is 1.08 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(28)-H(16) bond length is 1.08 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(34) bond length is 1.40 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one H(17) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-H(17) bond length is 1.08 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30); one C(32); and one H(18,82) atom. The C(31)-C(32) bond length is 1.42 Å. The C(31)-H(18,82) bond length is 1.08 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(50) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-C(50) bond length is 1.56 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(34), and one H(19) atom. The C(33)-C(34) bond length is 1.40 Å. The C(33)-H(19) bond length is 1.08 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(29), one C(33), and one H(20) atom. The C(34)-H(20) bond length is 1.08 Å. In the thirty-fifth C site, C(35,141) is bonded in a trigonal planar geometry to one C(36), one C(40), and one C(5) atom. The C(35,141)-C(36) bond length is 1.40 Å. The C(35,141)-C(40) bond length is 1.40 Å. In the thirty-sixth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35,141); one C(37,143); and one H(21,85) atom. The C(36)-C(37,143) bond length is 1.39 Å. The C(36)-H(21,85) bond length is 1.08 Å. In the thirty-seventh C site, C(37,143) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(22) atom. The C(37,143)-C(38) bond length is 1.41 Å. The C(37,143)-H(22) bond length is 1.08 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(37,143); one C(39,145); and one C(75) atom. The C(38)-C(39,145) bond length is 1.41 Å. The C(38)-C(75) bond length is 1.55 Å. In the thirty-ninth C site, C(39,145) is bonded in a distorted single-bond geometry to one C(38); one C(40); and one H(23,87) atom. The C(39,145)-C(40) bond length is 1.40 Å. The C(39,145)-H(23,87) bond length is 1.08 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(35,141); one C(39,145); and one H(24,88) atom. The C(40)-H(24,88) bond length is 1.08 Å. In the forty-first C site, C(41,147) is bonded in a trigonal planar geometry to one C(42), one C(46), and one C(75) atom. The C(41,147)-C(42) bond length is 1.41 Å. The C(41,147)-C(46) bond length is 1.41 Å. The C(41,147)-C(75) bond length is 1.56 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(41,147); one C(43); and one H(25,89) atom. The C(42)-C(43) bond length is 1.40 Å. The C(42)-H(25,89) bond length is 1.08 Å. In the forty-third C site, C(43) is bonded in a distorted trigonal planar geometry to one C(42); one C(44); and one H(26,90) atom. The C(43)-C(44) bond length is 1.41 Å. The C(43)-H(26,90) bond length is 1.08 Å. In the forty-fourth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(99) atom. The C(44)-C(45) bond length is 1.40 Å. The C(44)-C(99) bond length is 1.50 Å. In the forty-fifth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(44), one C(46), and one H(27) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-H(27) bond length is 1.08 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(41,147); one C(45); and one H(28,92) atom. The C(46)-H(28,92) bond length is 1.08 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(48), one C(49), and one C(75) atom. The C(47)-C(48) bond length is 1.41 Å. The C(47)-C(49) bond length is 1.42 Å. The C(47)-C(75) bond length is 1.56 Å. In the forty-eighth C site, C(48) is bonded in a distorted single-bond geometry to one C(47), one C(73), and one H(29) atom. The C(48)-C(73) bond length is 1.39 Å. The C(48)-H(29) bond length is 1.08 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(47); one C(74); and one H(30,94) atom. The C(49)-C(74) bond length is 1.40 Å. The C(49)-H(30,94) bond length is 1.08 Å. In the fiftieth C site, C(50) is bonded in a tetrahedral geometry to one C(32), one C(51), one C(57), and one C(86) atom. The C(50)-C(51) bond length is 1.55 Å. The C(50)-C(57) bond length is 1.56 Å. The C(50)-C(86) bond length is 1.56 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(56) atom. The C(51)-C(52) bond length is 1.41 Å. The C(51)-C(56) bond length is 1.42 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51), one C(53), and one H(31) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-H(31) bond length is 1.08 Å. In the fifty-third C site, C(53) is bonded in a distorted trigonal planar geometry to one C(52), one C(54), and one H(32) atom. The C(53)-C(54) bond length is 1.40 Å. The C(53)-H(32) bond length is 1.08 Å. In the fifty-fourth C site, C(54) is bonded in a trigonal planar geometry to one C(53), one C(55), and one C(84) atom. The C(54)-C(55) bond length is 1.40 Å. The C(54)-C(84) bond length is 1.48 Å. In the fifty-fifth C site, C(55) is bonded in a distorted trigonal planar geometry to one C(54), one C(56), and one H(33) atom. The C(55)-C(56) bond length is 1.40 Å. The C(55)-H(33) bond length is 1.08 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(51), one C(55), and one H(34) atom. The C(56)-H(34) bond length is 1.08 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(50), one C(58), and one C(62) atom. The C(57)-C(58) bond length is 1.41 Å. The C(57)-C(62) bond length is 1.41 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(57), one C(59), and one H(35) atom. The C(58)-C(59) bond length is 1.40 Å. The C(58)-H(35) bond length is 1.08 Å. In the fifty-ninth C site, C(59) is bonded in a distorted trigonal planar geometry to one C(58), one C(60), and one H(36) atom. The C(59)-C(60) bond length is 1.41 Å. The C(59)-H(36) bond length is 1.08 Å. In the sixtieth C site, C(60) is bonded in a trigonal planar geometry to one C(59), one C(61), and one C(63) atom. The C(60)-C(61) bond length is 1.41 Å. The C(60)-C(63) bond length is 1.50 Å. In the sixty-first C site, C(61) is bonded in a distorted trigonal planar geometry to one C(60), one C(62), and one H(37) atom. The C(61)-C(62) bond length is 1.40 Å. The C(61)-H(37) bond length is 1.08 Å. In the sixty-second C site, C(62) is bonded in a distorted single-bond geometry to one C(57), one C(61), and one H(38) atom. The C(62)-H(38) bond length is 1.08 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(60), one C(64), and one C(68) atom. The C(63)-C(64) bond length is 1.41 Å. The C(63)-C(68) bond length is 1.41 Å. In the sixty-fourth C site, C(64) is bonded in a distorted single-bond geometry to one C(63), one C(65), and one H(39) atom. The C(64)-C(65) bond length is 1.40 Å. The C(64)-H(39) bond length is 1.08 Å. In the sixty-fifth C site, C(65) is bonded in a distorted trigonal planar geometry to one C(64), one C(66), and one H(40) atom. The C(65)-C(66) bond length is 1.41 Å. The C(65)-H(40) bond length is 1.08 Å. In the sixty-sixth C site, C(66) is bonded in a trigonal planar geometry to one C(105), one C(65), and one C(67) atom. The C(66)-C(105) bond length is 1.49 Å. The C(66)-C(67) bond length is 1.41 Å. In the sixty-seventh C site, C(67) is bonded in a distorted trigonal planar geometry to one C(66), one C(68), and one H(41) atom. The C(67)-C(68) bond length is 1.40 Å. The C(67)-H(41) bond length is 1.08 Å. In the sixty-eighth C site, C(68) is bonded in a distorted trigonal planar geometry to one C(63); one C(67); and one H(42,106) atom. The C(68)-H(42,106) bond length is 1.08 Å. In the sixty-ninth C site, C(69) is bonded in a trigonal planar geometry to one C(19), one C(70), and one C(71) atom. The C(69)-C(70) bond length is 1.41 Å. The C(69)-C(71) bond length is 1.40 Å. In the seventieth C site, C(70) is bonded in a distorted trigonal planar geometry to one C(69), one C(88), and one H(43) atom. The C(70)-C(88) bond length is 1.40 Å. The C(70)-H(43) bond length is 1.08 Å. In the seventy-first C site, C(71) is bonded in a distorted trigonal planar geometry to one C(69), one C(87), and one H(44) atom. The C(71)-C(87) bond length is 1.39 Å. The C(71)-H(44) bond length is 1.08 Å. In the seventy-second C site, C(72) is bonded in a trigonal planar geometry to one C(12), one C(73), and one C(74) atom. The C(72)-C(73) bond length is 1.40 Å. The C(72)-C(74) bond length is 1.40 Å. In the seventy-third C site, C(73) is bonded in a distorted trigonal planar geometry to one C(48), one C(72), and one H(45) atom. The C(73)-H(45) bond length is 1.08 Å. In the seventy-fourth C site, C(74) is bonded in a distorted trigonal planar geometry to one C(49); one C(72); and one H(46,110) atom. The C(74)-H(46,110) bond length is 1.08 Å. In the seventy-fifth C site, C(75) is bonded in a tetrahedral geometry to one C(38); one C(41,147); one C(47); and one C(76,182) atom. The C(75)-C(76,182) bond length is 1.56 Å. In the seventy-sixth C site, C(76,182) is bonded in a trigonal planar geometry to one C(75), one C(77), and one C(81) atom. The C(76,182)-C(77) bond length is 1.41 Å. The C(76,182)-C(81) bond length is 1.42 Å. In the seventy-seventh C site, C(77) is bonded in a distorted single-bond geometry to one C(76,182); one C(78); and one H(47,111) atom. The C(77)-C(78) bond length is 1.39 Å. The C(77)-H(47,111) bond length is 1.08 Å. In the seventy-eighth C site, C(78) is bonded in a distorted trigonal planar geometry to one C(77), one C(79), and one H(48) atom. The C(78)-C(79) bond length is 1.40 Å. The C(78)-H(48) bond length is 1.08 Å. In the seventy-ninth C site, C(79) is bonded in a trigonal planar geometry to one C(78), one C(80), and one C(82) atom. The C(79)-C(80) bond length is 1.40 Å. The C(79)-C(82) bond length is 1.49 Å. In the eightieth C site, C(80) is bonded in a distorted trigonal planar geometry to one C(79); one C(81); and one H(49,113) atom. The C(80)-C(81) bond length is 1.40 Å. The C(80)-H(49,113) bond length is 1.08 Å. In the eighty-first C site, C(81) is bonded in a distorted single-bond geometry to one C(76,182); one C(80); and one H(50,114) atom. The C(81)-H(50,114) bond length is 1.08 Å. In the eighty-second C site, C(82) is bonded in a trigonal planar geometry to one C(79), one C(83), and one C(98) atom. The C(82)-C(83) bond length is 1.41 Å. The C(82)-C(98) bond length is 1.41 Å. In the eighty-third C site, C(83) is bonded in a distorted trigonal planar geometry to one C(82), one C(95), and one H(51) atom. The C(83)-C(95) bond length is 1.40 Å. The C(83)-H(51) bond length is 1.08 Å. In the eighty-fourth C site, C(84) is bonded in a trigonal planar geometry to one C(54), one C(85), and one C(93) atom. The C(84)-C(85) bond length is 1.41 Å. The C(84)-C(93) bond length is 1.41 Å. In the eighty-fifth C site, C(85) is bonded in a distorted trigonal planar geometry to one C(84), one C(90), and one H(52) atom. The C(85)-C(90) bond length is 1.40 Å. The C(85)-H(52) bond length is 1.08 Å. In the eighty-sixth C site, C(86) is bonded in a trigonal planar geometry to one C(50), one C(87), and one C(88) atom. The C(86)-C(87) bond length is 1.41 Å. The C(86)-C(88) bond length is 1.41 Å. In the eighty-seventh C site, C(87) is bonded in a distorted single-bond geometry to one C(71), one C(86), and one H(53) atom. The C(87)-H(53) bond length is 1.08 Å. In the eighty-eighth C site, C(88) is bonded in a distorted single-bond geometry to one C(70), one C(86), and one H(54) atom. The C(88)-H(54) bond length is 1.08 Å. In the eighty-ninth C site, C(89) is bonded in a bent 120 degrees geometry to one C(91), one O(7), and one O(8) atom. The C(89)-C(91) bond length is 1.47 Å. The C(89)-O(7) bond length is 1.27 Å. The C(89)-O(8) bond length is 1.28 Å. In the ninetieth C site, C(90) is bonded in a distorted trigonal planar geometry to one C(85), one C(91), and one H(55) atom. The C(90)-C(91) bond length is 1.41 Å. The C(90)-H(55) bond length is 1.08 Å. In the ninety-first C site, C(91) is bonded in a trigonal planar geometry to one C(89), one C(90), and one C(92) atom. The C(91)-C(92) bond length is 1.40 Å. In the ninety-second C site, C(92) is bonded in a distorted single-bond geometry to one C(91) and one H(56) atom. The C(92)-H(56) bond length is 1.08 Å. In the ninety-third C site, C(93) is bonded in a distorted single-bond geometry to one C(84) and one H(57) atom. The C(93)-H(57) bond length is 1.08 Å. In the ninety-fourth C site, C(94) is bonded in a bent 120 degrees geometry to one C(96), one O(5), and one O(6) atom. The C(94)-C(96) bond length is 1.48 Å. The C(94)-O(5) bond length is 1.27 Å. The C(94)-O(6) bond length is 1.28 Å. In the ninety-fifth C site, C(95) is bonded in a distorted single-bond geometry to one C(83), one C(96), and one H(58) atom. The C(95)-C(96) bond length is 1.40 Å. The C(95)-H(58) bond length is 1.08 Å. In the ninety-sixth C site, C(96) is bonded in a trigonal planar geometry to one C(94), one C(95), and one C(97) atom. The C(96)-C(97) bond length is 1.40 Å. In the ninety-seventh C site, C(97) is bonded in a distorted single-bond geometry to one C(96) and one H(59,123) atom. The C(97)-H(59,123) bond length is 1.08 Å. In the ninety-eighth C site, C(98) is bonded in a distorted single-bond geometry to one C(82) and one H(60,121) atom. The C(98)-H(60,121) bond length is 1.08 Å. In the ninety-ninth C site, C(99) is bonded in a trigonal planar geometry to one C(100,206); one C(104,210); and one C(44) atom. The C(99)-C(100,206) bond length is 1.41 Å. The C(99)-C(104,210) bond length is 1.41 Å. In the one hundredth C site, C(100,206) is bonded in a distorted trigonal planar geometry to one C(101), one C(99), and one H(61) atom. The C(100,206)-C(101) bond length is 1.40 Å. The C(100,206)-H(61) bond length is 1.08 Å. In the one hundred and first C site, C(101) is bonded in a distorted single-bond geometry to one C(100,206); one C(102,208); and one H(62,126) atom. The C(101)-C(102,208) bond length is 1.41 Å. The C(101)-H(62,126) bond length is 1.08 Å. In the one hundred and second C site, C(102,208) is bonded in a trigonal planar geometry to one C(101), one C(103), and one C(106) atom. The C(102,208)-C(103) bond length is 1.41 Å. The C(102,208)-C(106) bond length is 1.49 Å. In the one hundred and third C site, C(103) is bonded in a distorted single-bond geometry to one C(102,208); one C(104,210); and one H(63,127) atom. The C(103)-C(104,210) bond length is 1.40 Å. The C(103)-H(63,127) bond length is 1.08 Å. In the one hundred and fourth C site, C(104,210) is bonded in a distorted trigonal planar geometry to one C(103), one C(99), and one H(64) atom. The C(104,210)-H(64) bond length is 1.08 Å. In the one hundred and fifth C site, C(105) is bonded in a distorted bent 120 degrees geometry to one C(66), one O(14), and one O(15) atom. The C(105)-O(14) bond length is 1.40 Å. The C(105)-O(15) bond length is 1.22 Å. In the one hundred and sixth C site, C(106) is bonded in a distorted bent 120 degrees geometry to one C(102,208); one O(13); and one O(16,32) atom. The C(106)-O(13) bond length is 1.39 Å. The C(106)-O(16,32) bond length is 1.22 Å. In the one hundred and seventh C site, C(107) is bonded in a distorted bent 120 degrees geometry to one C(108), one O(25), and one O(26) atom. The C(107)-C(108) bond length is 1.48 Å. The C(107)-O(25) bond length is 1.28 Å. The C(107)-O(26) bond length is 1.27 Å. In the one hundred and eighth C site, C(108) is bonded in a trigonal planar geometry to one C(107), one C(109), and one C(113) atom. The C(108)-C(109) bond length is 1.40 Å. The C(108)-C(113) bond length is 1.40 Å. In the one hundred and ninth C site, C(109) is bonded in a distorted trigonal planar geometry to one C(108), one C(110), and one H(65) atom. The C(109)-C(110) bond length is 1.39 Å. The C(109)-H(65) bond length is 1.08 Å. In the one hundred and tenth C site, C(110) is bonded in a distorted single-bond geometry to one C(109), one C(111), and one H(66) atom. The C(110)-C(111) bond length is 1.41 Å. The C(110)-H(66) bond length is 1.08 Å. In the one hundred and eleventh C site, C(111) is bonded in a trigonal planar geometry to one C(110); one C(35,141); and one C(6,112) atom. The C(111)-C(35,141) bond length is 1.49 Å. The C(111)-C(6,112) bond length is 1.41 Å. In the one hundred and twelfth C site, C(113) is bonded in a distorted single-bond geometry to one C(108) and one H(68) atom. The C(113)-H(68) bond length is 1.08 Å. In the one hundred and thirteenth C site, C(114) is bonded in a distorted bent 120 degrees geometry to one C(115), one O(19), and one O(20) atom. The C(114)-C(115) bond length is 1.47 Å. The C(114)-O(19) bond length is 1.27 Å. The C(114)-O(20) bond length is 1.28 Å. In the one hundred and fourteenth C site, C(115) is bonded in a trigonal planar geometry to one C(114), one C(116), and one C(120) atom. The C(115)-C(116) bond length is 1.41 Å. The C(115)-C(120) bond length is 1.40 Å. In the one hundred and fifteenth C site, C(116) is bonded in a distorted trigonal planar geometry to one C(115), one C(117), and one H(69) atom. The C(116)-C(117) bond length is 1.40 Å. The C(116)-H(69) bond length is 1.08 Å. In the one hundred and sixteenth C site, C(117) is bonded in a distorted trigonal planar geometry to one C(116), one C(118), and one H(70) atom. The C(117)-C(118) bond length is 1.41 Å. The C(117)-H(70) bond length is 1.08 Å. In the one hundred and seventeenth C site, C(118) is bonded in a trigonal planar geometry to one C(117), one C(119), and one C(178) atom. The C(118)-C(119) bond length is 1.41 Å. The C(118)-C(178) bond length is 1.48 Å. In the one hundred and eighteenth C site, C(119) is bonded in a distorted single-bond geometry to one C(118) and one H(71) atom. The C(119)-H(71) bond length is 1.08 Å. In the one hundred and nineteenth C site, C(120) is bonded in a distorted single-bond geometry to one C(115) and one H(72) atom. The C(120)-H(72) bond length is 1.08 Å. In the one hundred and twentieth C site, C(121) is bonded in a bent 120 degrees geometry to one C(122), one O(17), and one O(18) atom. The C(121)-C(122) bond length is 1.47 Å. The C(121)-O(17) bond length is 1.27 Å. The C(121)-O(18) bond length is 1.28 Å. In the one hundred and twenty-first C site, C(122) is bonded in a trigonal planar geometry to one C(121), one C(123), and one C(127) atom. The C(122)-C(123) bond length is 1.40 Å. The C(122)-C(127) bond length is 1.40 Å. In the one hundred and twenty-second C site, C(123) is bonded in a distorted single-bond geometry to one C(122) and one H(73) atom. The C(123)-H(73) bond length is 1.08 Å. In the one hundred and twenty-third C site, C(124) is bonded in a distorted single-bond geometry to one C(125) and one H(74) atom. The C(124)-C(125) bond length is 1.41 Å. The C(124)-H(74) bond length is 1.08 Å. In the one hundred and twenty-fourth C site, C(125) is bonded in a trigonal planar geometry to one C(124), one C(126), and one C(175) atom. The C(125)-C(126) bond length is 1.41 Å. The C(125)-C(175) bond length is 1.49 Å. In the one hundred and twenty-fifth C site, C(126) is bonded in a distorted single-bond geometry to one C(125) and one H(75) atom. The C(126)-H(75) bond length is 1.08 Å. In the one hundred and twenty-sixth C site, C(127) is bonded in a distorted single-bond geometry to one C(122) and one H(76) atom. The C(127)-H(76) bond length is 1.08 Å. In the one hundred and twenty-seventh C site, C(128) is bonded in a distorted bent 120 degrees geometry to one C(129), one O(27), and one O(28) atom. The C(128)-C(129) bond length is 1.48 Å. The C(128)-O(27) bond length is 1.27 Å. The C(128)-O(28) bond length is 1.28 Å. In the one hundred and twenty-eighth C site, C(129) is bonded in a trigonal planar geometry to one C(128), one C(130), and one C(134) atom. The C(129)-C(130) bond length is 1.40 Å. The C(129)-C(134) bond length is 1.40 Å. In the one hundred and twenty-ninth C site, C(130) is bonded in a distorted trigonal planar geometry to one C(129), one C(131), and one H(77) atom. The C(130)-C(131) bond length is 1.40 Å. The C(130)-H(77) bond length is 1.08 Å. In the one hundred and thirtieth C site, C(131) is bonded in a distorted trigonal planar geometry to one C(130), one C(132), and one H(78) atom. The C(131)-C(132) bond length is 1.41 Å. The C(131)-H(78) bond length is 1.08 Å. In the one hundred and thirty-first C site, C(132) is bonded in a trigonal planar geometry to one C(131), one C(133), and one C(135) atom. The C(132)-C(133) bond length is 1.40 Å. The C(132)-C(135) bond length is 1.49 Å. In the one hundred and thirty-second C site, C(133) is bonded in a distorted single-bond geometry to one C(132) and one H(79) atom. The C(133)-H(79) bond length is 1.08 Å. In the one hundred and thirty-third C site, C(134) is bonded in a distorted single-bond geometry to one C(129) and one H(80) atom. The C(134)-H(80) bond length is 1.08 Å. In the one hundred and thirty-fourth C site, C(135) is bonded in a trigonal planar geometry to one C(132), one C(136), and one C(140) atom. The C(135)-C(136) bond length is 1.40 Å. The C(135)-C(140) bond length is 1.40 Å. In the one hundred and thirty-fifth C site, C(136) is bonded in a distorted trigonal planar geometry to one C(135), one C(137), and one H(81) atom. The C(136)-C(137) bond length is 1.40 Å. The C(136)-H(81) bond length is 1.08 Å. In the one hundred and thirty-sixth C site, C(137) is bonded in a distorted single-bond geometry to one C(136); one C(138); and one H(18,82) atom. The C(137)-C(138) bond length is 1.42 Å. The C(137)-H(18,82) bond length is 1.08 Å. In the one hundred and thirty-seventh C site, C(138) is bonded in a trigonal planar geometry to one C(137), one C(139), and one C(156) atom. The C(138)-C(139) bond length is 1.41 Å. The C(138)-C(156) bond length is 1.56 Å. In the one hundred and thirty-eighth C site, C(139) is bonded in a distorted single-bond geometry to one C(138), one C(140), and one H(83) atom. The C(139)-C(140) bond length is 1.39 Å. The C(139)-H(83) bond length is 1.08 Å. In the one hundred and thirty-ninth C site, C(140) is bonded in a distorted trigonal planar geometry to one C(135), one C(139), and one H(84) atom. The C(140)-H(84) bond length is 1.08 Å. In the one hundred and fortieth C site, C(142) is bonded in a distorted trigonal planar geometry to one C(35,141); one C(37,143); and one H(21,85) atom. The C(142)-C(35,141) bond length is 1.40 Å. The C(142)-C(37,143) bond length is 1.39 Å. The C(142)-H(21,85) bond length is 1.08 Å. In the one hundred and forty-first C site, C(144) is bonded in a trigonal planar geometry to one C(181); one C(37,143); and one C(39,145) atom. The C(144)-C(181) bond length is 1.55 Å. The C(144)-C(37,143) bond length is 1.41 Å. The C(144)-C(39,145) bond length is 1.41 Å. In the one hundred and forty-second C site, C(146) is bonded in a distorted trigonal planar geometry to one C(35,141); one C(39,145); and one H(24,88) atom. The C(146)-C(35,141) bond length is 1.40 Å. The C(146)-C(39,145) bond length is 1.40 Å. The C(146)-H(24,88) bond length is 1.08 Å. In the one hundred and forty-third C site, C(148) is bonded in a distorted single-bond geometry to one C(149); one C(41,147); and one H(25,89) atom. The C(148)-C(149) bond length is 1.40 Å. The C(148)-C(41,147) bond length is 1.41 Å. The C(148)-H(25,89) bond length is 1.08 Å. In the one hundred and forty-fourth C site, C(149) is bonded in a distorted trigonal planar geometry to one C(148); one C(150); and one H(26,90) atom. The C(149)-C(150) bond length is 1.41 Å. The C(149)-H(26,90) bond length is 1.08 Å. In the one hundred and forty-fifth C site, C(150) is bonded in a trigonal planar geometry to one C(149), one C(151), and one C(205) atom. The C(150)-C(151) bond length is 1.40 Å. The C(150)-C(205) bond length is 1.50 Å. In the one hundred and forty-sixth C site, C(151) is bonded in a distorted trigonal planar geometry to one C(150), one C(152), and one H(91) atom. The C(151)-C(152) bond length is 1.39 Å. The C(151)-H(91) bond length is 1.08 Å. In the one hundred and forty-seventh C site, C(152) is bonded in a distorted single-bond geometry to one C(151); one C(41,147); and one H(28,92) atom. The C(152)-C(41,147) bond length is 1.41 Å. The C(152)-H(28,92) bond length is 1.08 Å. In the one hundred and forty-eighth C site, C(153) is bonded in a trigonal planar geometry to one C(154), one C(155), and one C(181) atom. The C(153)-C(154) bond length is 1.41 Å. The C(153)-C(155) bond length is 1.42 Å. The C(153)-C(181) bond length is 1.56 Å. In the one hundred and forty-ninth C site, C(154) is bonded in a distorted single-bond geometry to one C(153), one C(179), and one H(93) atom. The C(154)-C(179) bond length is 1.39 Å. The C(154)-H(93) bond length is 1.08 Å. In the one hundred and fiftieth C site, C(155) is bonded in a distorted single-bond geometry to one C(153); one C(180); and one H(30,94) atom. The C(155)-C(180) bond length is 1.40 Å. The C(155)-H(30,94) bond length is 1.08 Å. In the one hundred and fifty-first C site, C(156) is bonded in a tetrahedral geometry to one C(138), one C(157), one C(163), and one C(192) atom. The C(156)-C(157) bond length is 1.55 Å. The C(156)-C(163) bond length is 1.56 Å. The C(156)-C(192) bond length is 1.55 Å. In the one hundred and fifty-second C site, C(157) is bonded in a trigonal planar geometry to one C(156), one C(158), and one C(162) atom. The C(157)-C(158) bond length is 1.41 Å. The C(157)-C(162) bond length is 1.42 Å. In the one hundred and fifty-third C site, C(158) is bonded in a distorted single-bond geometry to one C(157), one C(159), and one H(95) atom. The C(158)-C(159) bond length is 1.39 Å. The C(158)-H(95) bond length is 1.08 Å. In the one hundred and fifty-fourth C site, C(159) is bonded in a distorted trigonal planar geometry to one C(158), one C(160), and one H(96) atom. The C(159)-C(160) bond length is 1.40 Å. The C(159)-H(96) bond length is 1.08 Å. In the one hundred and fifty-fifth C site, C(160) is bonded in a trigonal planar geometry to one C(159), one C(161), and one C(190) atom. The C(160)-C(161) bond length is 1.40 Å. The C(160)-C(190) bond length is 1.48 Å. In the one hundred and fifty-sixth C site, C(161) is bonded in a distorted trigonal planar geometry to one C(160), one C(162), and one H(97) atom. The C(161)-C(162) bond length is 1.40 Å. The C(161)-H(97) bond length is 1.08 Å. In the one hundred and fifty-seventh C site, C(162) is bonded in a distorted single-bond geometry to one C(157), one C(161), and one H(98) atom. The C(162)-H(98) bond length is 1.08 Å. In the one hundred and fifty-eighth C site, C(163) is bonded in a trigonal planar geometry to one C(156), one C(164), and one C(168) atom. The C(163)-C(164) bond length is 1.41 Å. The C(163)-C(168) bond length is 1.41 Å. In the one hundred and fifty-ninth C site, C(164) is bonded in a distorted single-bond geometry to one C(163), one C(165), and one H(99) atom. The C(164)-C(165) bond length is 1.40 Å. The C(164)-H(99) bond length is 1.08 Å. In the one hundred and sixtieth C site, C(165) is bonded in a distorted trigonal planar geometry to one C(164), one C(166), and one H(100) atom. The C(165)-C(166) bond length is 1.41 Å. The C(165)-H(100) bond length is 1.08 Å. In the one hundred and sixty-first C site, C(166) is bonded in a trigonal planar geometry to one C(165), one C(167), and one C(169) atom. The C(166)-C(167) bond length is 1.41 Å. The C(166)-C(169) bond length is 1.50 Å. In the one hundred and sixty-second C site, C(167) is bonded in a distorted trigonal planar geometry to one C(166), one C(168), and one H(101) atom. The C(167)-C(168) bond length is 1.40 Å. The C(167)-H(101) bond length is 1.08 Å. In the one hundred and sixty-third C site, C(168) is bonded in a distorted single-bond geometry to one C(163), one C(167), and one H(102) atom. The C(168)-H(102) bond length is 1.08 Å. In the one hundred and sixty-fourth C site, C(169) is bonded in a trigonal planar geometry to one C(166), one C(170), and one C(174) atom. The C(169)-C(170) bond length is 1.41 Å. The C(169)-C(174) bond length is 1.41 Å. In the one hundred and sixty-fifth C site, C(170) is bonded in a distorted single-bond geometry to one C(169), one C(171), and one H(103) atom. The C(170)-C(171) bond length is 1.40 Å. The C(170)-H(103) bond length is 1.08 Å. In the one hundred and sixty-sixth C site, C(171) is bonded in a distorted trigonal planar geometry to one C(170), one C(172), and one H(104) atom. The C(171)-C(172) bond length is 1.41 Å. The C(171)-H(104) bond length is 1.08 Å. In the one hundred and sixty-seventh C site, C(172) is bonded in a trigonal planar geometry to one C(171), one C(173), and one C(211) atom. The C(172)-C(173) bond length is 1.41 Å. The C(172)-C(211) bond length is 1.49 Å. In the one hundred and sixty-eighth C site, C(173) is bonded in a distorted trigonal planar geometry to one C(172), one C(174), and one H(105) atom. The C(173)-C(174) bond length is 1.40 Å. The C(173)-H(105) bond length is 1.08 Å. In the one hundred and sixty-ninth C site, C(174) is bonded in a distorted trigonal planar geometry to one C(169); one C(173); and one H(42,106) atom. The C(174)-H(42,106) bond length is 1.08 Å. In the one hundred and seventieth C site, C(175) is bonded in a trigonal planar geometry to one C(125), one C(176), and one C(177) atom. The C(175)-C(176) bond length is 1.41 Å. The C(175)-C(177) bond length is 1.41 Å. In the one hundred and seventy-first C site, C(176) is bonded in a distorted trigonal planar geometry to one C(175), one C(194), and one H(107) atom. The C(176)-C(194) bond length is 1.40 Å. The C(176)-H(107) bond length is 1.08 Å. In the one hundred and seventy-second C site, C(177) is bonded in a distorted trigonal planar geometry to one C(175), one C(193), and one H(108) atom. The C(177)-C(193) bond length is 1.39 Å. The C(177)-H(108) bond length is 1.08 Å. In the one hundred and seventy-third C site, C(178) is bonded in a trigonal planar geometry to one C(118), one C(179), and one C(180) atom. The C(178)-C(179) bond length is 1.40 Å. The C(178)-C(180) bond length is 1.40 Å. In the one hundred and seventy-fourth C site, C(179) is bonded in a distorted trigonal planar geometry to one C(154), one C(178), and one H(109) atom. The C(179)-H(109) bond length is 1.08 Å. In the one hundred and seventy-fifth C site, C(180) is bonded in a distorted trigonal planar geometry to one C(155); one C(178); and one H(46,110) atom. The C(180)-H(46,110) bond length is 1.08 Å. In the one hundred and seventy-sixth C site, C(181) is bonded in a tetrahedral geometry to one C(144); one C(153); one C(41,147); and one C(76,182) atom. The C(181)-C(41,147) bond length is 1.56 Å. The C(181)-C(76,182) bond length is 1.56 Å. In the one hundred and seventy-seventh C site, C(183) is bonded in a distorted single-bond geometry to one C(184); one C(76,182); and one H(47,111) atom. The C(183)-C(184) bond length is 1.39 Å. The C(183)-C(76,182) bond length is 1.41 Å. The C(183)-H(47,111) bond length is 1.08 Å. In the one hundred and seventy-eighth C site, C(184) is bonded in a distorted trigonal planar geometry to one C(183), one C(185), and one H(112) atom. The C(184)-C(185) bond length is 1.40 Å. The C(184)-H(112) bond length is 1.08 Å. In the one hundred and seventy-ninth C site, C(185) is bonded in a trigonal planar geometry to one C(184), one C(186), and one C(188) atom. The C(185)-C(186) bond length is 1.40 Å. The C(185)-C(188) bond length is 1.49 Å. In the one hundred and eightieth C site, C(186) is bonded in a distorted trigonal planar geometry to one C(185); one C(187); and one H(49,113) atom. The C(186)-C(187) bond length is 1.40 Å. The C(186)-H(49,113) bond length is 1.08 Å. In the one hundred and eighty-first C site, C(187) is bonded in a distorted single-bond geometry to one C(186); one C(76,182); and one H(50,114) atom. The C(187)-C(76,182) bond length is 1.42 Å. The C(187)-H(50,114) bond length is 1.08 Å. In the one hundred and eighty-second C site, C(188) is bonded in a trigonal planar geometry to one C(185), one C(189), and one C(204) atom. The C(188)-C(189) bond length is 1.41 Å. The C(188)-C(204) bond length is 1.41 Å. In the one hundred and eighty-third C site, C(189) is bonded in a distorted trigonal planar geometry to one C(188), one C(201), and one H(115) atom. The C(189)-C(201) bond length is 1.40 Å. The C(189)-H(115) bond length is 1.08 Å. In the one hundred and eighty-fourth C site, C(190) is bonded in a trigonal planar geometry to one C(160), one C(191), and one C(199) atom. The C(190)-C(191) bond length is 1.41 Å. The C(190)-C(199) bond length is 1.40 Å. In the one hundred and eighty-fifth C site, C(191) is bonded in a distorted trigonal planar geometry to one C(190), one C(196), and one H(116) atom. The C(191)-C(196) bond length is 1.40 Å. The C(191)-H(116) bond length is 1.08 Å. In the one hundred and eighty-sixth C site, C(192) is bonded in a trigonal planar geometry to one C(156), one C(193), and one C(194) atom. The C(192)-C(193) bond length is 1.49 Å. The C(192)-C(194) bond length is 1.41 Å. In the one hundred and eighty-seventh C site, C(193) is bonded in a distorted single-bond geometry to one C(177), one C(192), and one H(117) atom. The C(193)-H(117) bond length is 1.08 Å. In the one hundred and eighty-eighth C site, C(194) is bonded in a distorted single-bond geometry to one C(176), one C(192), and one H(118) atom. The C(194)-H(118) bond length is 1.08 Å. In the one hundred and eighty-ninth C site, C(195) is bonded in a bent 120 degrees geometry to one C(197), one O(23), and one O(24) atom. The C(195)-C(197) bond length is 1.47 Å. The C(195)-O(23) bond length is 1.27 Å. The C(195)-O(24) bond length is 1.28 Å. In the one hundred and ninetieth C site, C(196) is bonded in a distorted trigonal planar geometry to one C(191), one C(197), and one H(119) atom. The C(196)-C(197) bond length is 1.41 Å. The C(196)-H(119) bond length is 1.08 Å. In the one hundred and ninety-first C site, C(197) is bonded in a trigonal planar geometry to one C(195), one C(196), and one C(198) atom. The C(197)-C(198) bond length is 1.40 Å. In the one hundred and ninety-second C site, C(198) is bonded in a distorted single-bond geometry to one C(197) and one H(120) atom. The C(198)-H(120) bond length is 1.08 Å. In the one hundred and ninety-third C site, C(199) is bonded in a distorted single-bond geometry to one C(190) and one H(60,121) atom. The C(199)-H(60,121) bond length is 1.08 Å. In the one hundred and ninety-fourth C site, C(200) is bonded in a bent 120 degrees geometry to one C(202), one O(21), and one O(22) atom. The C(200)-C(202) bond length is 1.47 Å. The C(200)-O(21) bond length is 1.27 Å. The C(200)-O(22) bond length is 1.27 Å. In the one hundred and ninety-fifth C site, C(201) is bonded in a distorted single-bond geometry to one C(189), one C(202), and one H(122) atom. The C(201)-C(202) bond length is 1.40 Å. The C(201)-H(122) bond length is 1.08 Å. In the one hundred and ninety-sixth C site, C(202) is bonded in a trigonal planar geometry to one C(200), one C(201), and one C(203) atom. The C(202)-C(203) bond length is 1.40 Å. In the one hundred and ninety-seventh C site, C(203) is bonded in a distorted single-bond geometry to one C(202) and one H(59,123) atom. The C(203)-H(59,123) bond length is 1.08 Å. In the one hundred and ninety-eighth C site, C(204) is bonded in a distorted single-bond geometry to one C(188) and one H(124) atom. The C(204)-H(124) bond length is 1.08 Å. In the one hundred and ninety-ninth C site, C(205) is bonded in a trigonal planar geometry to one C(100,206); one C(104,210); and one C(150) atom. The C(205)-C(100,206) bond length is 1.41 Å. The C(205)-C(104,210) bond length is 1.41 Å. In the two hundredth C site, C(207) is bonded in a distorted single-bond geometry to one C(100,206); one C(102,208); and one H(62,126) atom. The C(207)-C(100,206) bond length is 1.40 Å. The C(207)-C(102,208) bond length is 1.41 Å. The C(207)-H(62,126) bond length is 1.08 Å. In the two hundred and first C site, C(209) is bonded in a distorted single-bond geometry to one C(102,208); one C(104,210); and one H(63,127) atom. The C(209)-C(102,208) bond length is 1.41 Å. The C(209)-C(104,210) bond length is 1.40 Å. The C(209)-H(63,127) bond length is 1.08 Å. In the two hundred and second C site, C(211) is bonded in a distorted bent 120 degrees geometry to one C(172), one O(30), and one O(31) atom. The C(211)-O(30) bond length is 1.40 Å. The C(211)-O(31) bond length is 1.22 Å. In the two hundred and third C site, C(212) is bonded in a distorted bent 120 degrees geometry to one C(102,208); one O(16,32); and one O(29) atom. The C(212)-C(102,208) bond length is 1.49 Å. The C(212)-O(16,32) bond length is 1.22 Å. The C(212)-O(29) bond length is 1.40 Å. There are one hundred and eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3,67) is bonded in a single-bond geometry to one C(6,112) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9,12) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10,11) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(18,82) is bonded in a single-bond geometry to one C(31) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(33) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(34) atom. In the nineteenth H site, H(21,85) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(22) is bonded in a single-bond geometry to one C(37,143) atom. In the twenty-first H site, H(23,87) is bonded in a single-bond geometry to one C(39,145) atom. In the twenty-second H site, H(24,88) is bonded in a single-bond geometry to one C(40) atom. In the twenty-third H site, H(25,89) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fourth H site, H(26,90) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fifth H site, H(27) is bonded in a single-bond geometry to one C(45) atom. In the twenty-sixth H site, H(28,92) is bonded in a single-bond geometry to one C(46) atom. In the twenty-seventh H site, H(29) is bonded in a single-bond geometry to one C(48) atom. In the twenty-eighth H site, H(30,94) is bonded in a single-bond geometry to one C(49) atom. In the twenty-ninth H site, H(31) is bonded in a single-bond geometry to one C(52) atom. In the thirtieth H site, H(32) is bonded in a single-bond geometry to one C(53) atom. In the thirty-first H site, H(33) is bonded in a single-bond geometry to one C(55) atom. In the thirty-second H site, H(34) is bonded in a single-bond geometry to one C(56) atom. In the thirty-third H site, H(35) is bonded in a single-bond geometry to one C(58) atom. In the thirty-fourth H site, H(36) is bonded in a single-bond geometry to one C(59) atom. In the thirty-fifth H site, H(37) is bonded in a single-bond geometry to one C(61) atom. In the thirty-sixth H site, H(38) is bonded in a single-bond geometry to one C(62) atom. In the thirty-seventh H site, H(39) is bonded in a single-bond geometry to one C(64) atom. In the thirty-eighth H site, H(40) is bonded in a single-bond geometry to one C(65) atom. In the thirty-ninth H site, H(41) is bonded in a single-bond geometry to one C(67) atom. In the fortieth H site, H(42,106) is bonded in a single-bond geometry to one C(68) atom. In the forty-first H site, H(43) is bonded in a single-bond geometry to one C(70) atom. In the forty-second H site, H(44) is bonded in a single-bond geometry to one C(71) atom. In the forty-third H site, H(45) is bonded in a single-bond geometry to one C(73) atom. In the forty-fourth H site, H(46,110) is bonded in a single-bond geometry to one C(74) atom. In the forty-fifth H site, H(47,111) is bonded in a single-bond geometry to one C(77) atom. In the forty-sixth H site, H(48) is bonded in a single-bond geometry to one C(78) atom. In the forty-seventh H site, H(49,113) is bonded in a single-bond geometry to one C(80) atom. In the forty-eighth H site, H(50,114) is bonded in a single-bond geometry to one C(81) atom. In the forty-ninth H site, H(51) is bonded in a single-bond geometry to one C(83) atom. In the fiftieth H site, H(52) is bonded in a single-bond geometry to one C(85) atom. In the fifty-first H site, H(53) is bonded in a single-bond geometry to one C(87) atom. In the fifty-second H site, H(54) is bonded in a single-bond geometry to one C(88) atom. In the fifty-third H site, H(55) is bonded in a single-bond geometry to one C(90) atom. In the fifty-fourth H site, H(56) is bonded in a single-bond geometry to one C(92) atom. In the fifty-fifth H site, H(57) is bonded in a single-bond geometry to one C(93) atom. In the fifty-sixth H site, H(58) is bonded in a single-bond geometry to one C(95) atom. In the fifty-seventh H site, H(59,123) is bonded in a single-bond geometry to one C(97) atom. In the fifty-eighth H site, H(60,121) is bonded in a single-bond geometry to one C(98) atom. In the fifty-ninth H site, H(61) is bonded in a single-bond geometry to one C(100,206) atom. In the sixtieth H site, H(62,126) is bonded in a single-bond geometry to one C(101) atom. In the sixty-first H site, H(63,127) is bonded in a single-bond geometry to one C(103) atom. In the sixty-second H site, H(64) is bonded in a single-bond geometry to one C(104,210) atom. In the sixty-third H site, H(65) is bonded in a single-bond geometry to one C(109) atom. In the sixty-fourth H site, H(66) is bonded in a single-bond geometry to one C(110) atom. In the sixty-fifth H site, H(68) is bonded in a single-bond geometry to one C(113) atom. In the sixty-sixth H site, H(69) is bonded in a single-bond geometry to one C(116) atom. In the sixty-seventh H site, H(70) is bonded in a single-bond geometry to one C(117) atom. In the sixty-eighth H site, H(71) is bonded in a single-bond geometry to one C(119) atom. In the sixty-ninth H site, H(72) is bonded in a single-bond geometry to one C(120) atom. In the seventieth H site, H(73) is bonded in a single-bond geometry to one C(123) atom. In the seventy-first H site, H(74) is bonded in a single-bond geometry to one C(124) atom. In the seventy-second H site, H(75) is bonded in a single-bond geometry to one C(126) atom. In the seventy-third H site, H(76) is bonded in a single-bond geometry to one C(127) atom. In the seventy-fourth H site, H(77) is bonded in a single-bond geometry to one C(130) atom. In the seventy-fifth H site, H(78) is bonded in a single-bond geometry to one C(131) atom. In the seventy-sixth H site, H(79) is bonded in a single-bond geometry to one C(133) atom. In the seventy-seventh H site, H(80) is bonded in a single-bond geometry to one C(134) atom. In the seventy-eighth H site, H(81) is bonded in a single-bond geometry to one C(136) atom. In the seventy-ninth H site, H(83) is bonded in a single-bond geometry to one C(139) atom. In the eightieth H site, H(84) is bonded in a single-bond geometry to one C(140) atom. In the eighty-first H site, H(86) is bonded in a single-bond geometry to one C(37,143) atom. The H(86)-C(37,143) bond length is 1.08 Å. In the eighty-second H site, H(91) is bonded in a single-bond geometry to one C(151) atom. In the eighty-third H site, H(93) is bonded in a single-bond geometry to one C(154) atom. In the eighty-fourth H site, H(95) is bonded in a single-bond geometry to one C(158) atom. In the eighty-fifth H site, H(96) is bonded in a single-bond geometry to one C(159) atom. In the eighty-sixth H site, H(97) is bonded in a single-bond geometry to one C(161) atom. In the eighty-seventh H site, H(98) is bonded in a single-bond geometry to one C(162) atom. In the eighty-eighth H site, H(99) is bonded in a single-bond geometry to one C(164) atom. In the eighty-ninth H site, H(100) is bonded in a single-bond geometry to one C(165) atom. In the ninetieth H site, H(101) is bonded in a single-bond geometry to one C(167) atom. In the ninety-first H site, H(102) is bonded in a single-bond geometry to one C(168) atom. In the ninety-second H site, H(103) is bonded in a single-bond geometry to one C(170) atom. In the ninety-third H site, H(104) is bonded in a single-bond geometry to one C(171) atom. In the ninety-fourth H site, H(105) is bonded in a single-bond geometry to one C(173) atom. In the ninety-fifth H site, H(107) is bonded in a single-bond geometry to one C(176) atom. In the ninety-sixth H site, H(108) is bonded in a single-bond geometry to one C(177) atom. In the ninety-seventh H site, H(109) is bonded in a single-bond geometry to one C(179) atom. In the ninety-eighth H site, H(112) is bonded in a single-bond geometry to one C(184) atom. In the ninety-ninth H site, H(115) is bonded in a single-bond geometry to one C(189) atom. In the one hundredth H site, H(116) is bonded in a single-bond geometry to one C(191) atom. In the one hundred and first H site, H(117) is bonded in a single-bond geometry to one C(193) atom. In the one hundred and second H site, H(118) is bonded in a single-bond geometry to one C(194) atom. In the one hundred and third H site, H(119) is bonded in a single-bond geometry to one C(196) atom. In the one hundred and fourth H site, H(120) is bonded in a single-bond geometry to one C(198) atom. In the one hundred and fifth H site, H(122) is bonded in a single-bond geometry to one C(201) atom. In the one hundred and sixth H site, H(124) is bonded in a single-bond geometry to one C(204) atom. In the one hundred and seventh H site, H(125) is bonded in a single-bond geometry to one C(100,206) atom. The H(125)-C(100,206) bond length is 1.08 Å. In the one hundred and eighth H site, H(128) is bonded in a single-bond geometry to one C(104,210) atom. The H(128)-C(104,210) bond length is 1.08 Å. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(15) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(15) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(94) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(94) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(89) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(89) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(22) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(22) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(106) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(105) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(105) atom. In the sixteenth O site, O(16,32) is bonded in a single-bond geometry to one C(106) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(121) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(121) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(114) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(114) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(200) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(200) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(195) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(195) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(107) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(107) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(128) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(128) atom. In the twenty-ninth O site, O(29) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(212) atom. In the thirtieth O site, O(30) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(211) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one C(211) atom. Linkers: 4 [O]C(=O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C([O])=O)cc4)cc3)(c3ccc(-c4ccc(C([O])=O)cc4)cc3)c3ccc(-c4ccc(C([O])=O)cc4)cc3)cc2)cc1. Metal clusters: 2 O=[C]O[Zn]12O[C]O[Zn]34(O[C]O1)(O[C]O2)O[C]O[Zn](O[C]=O)(O[C]O3)O[C]O4. The MOF has largest included sphere 11.97 A, density 0.47 g/cm3, surface area 4783.71 m2/g, accessible volume 1.57 cm3/g

AMIWID_clean

Eu2H3(C5O4)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. The Eu(1)-O(1) bond length is 2.45 Å. The Eu(1)-O(10) bond length is 2.46 Å. The Eu(1)-O(11) bond length is 2.28 Å. The Eu(1)-O(2) bond length is 2.52 Å. The Eu(1)-O(3) bond length is 2.27 Å. The Eu(1)-O(6) bond length is 2.36 Å. The Eu(1)-O(7) bond length is 2.44 Å. The Eu(1)-O(9) bond length is 2.48 Å. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. The Eu(2)-O(10) bond length is 2.50 Å. The Eu(2)-O(12) bond length is 2.33 Å. The Eu(2)-O(2) bond length is 2.45 Å. The Eu(2)-O(4) bond length is 2.36 Å. The Eu(2)-O(5) bond length is 2.46 Å. The Eu(2)-O(8) bond length is 2.35 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.51 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) atom. The C(3)-C(5) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.28 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(7), one C(8), and one C(9) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-C(8) bond length is 1.40 Å. The C(6)-C(9) bond length is 1.53 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(7) atom. The C(8)-C(10) bond length is 1.51 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(13), and one H(3) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(13) bond length is 1.36 Å. The C(11)-H(3) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(15) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(14) atom. The C(13)-C(14) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.28 Å. The C(14)-O(9) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(11), and one O(12) atom. The C(15)-O(11) bond length is 1.22 Å. The C(15)-O(12) bond length is 1.26 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), and one C(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Eu(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Eu(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(10) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Eu(1) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), and one C(14) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(15) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(15) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 8 [Eu]. The MOF has largest included sphere 4.86 A, density 2.19 g/cm3, surface area 2283.80 m2/g, accessible volume 0.21 cm3/g

AFENEE_clean

AgH28(C6N)4AgH8(C2N)4 is Indium-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of two AgH28(C6N)4 clusters and two AgH8(C2N)4 clusters. In each AgH28(C6N)4 cluster, Ag(1) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Ag(1)-N(2) bond lengths are 2.32 Å. Both Ag(1)-N(3) bond lengths are 2.34 Å. There are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.51 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-N(2) bond length is 1.27 Å. In the fifth C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(5,6,7) atoms. All C(7)-H(5,6,7) bond lengths are 0.98 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(8,9) atoms. The C(8)-N(2) bond length is 1.46 Å. Both C(8)-H(8,9) bond lengths are 0.99 Å. In the seventh C site, C(9) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(10,11) atoms. The C(9)-N(3) bond length is 1.47 Å. Both C(9)-H(10,11) bond lengths are 0.99 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(12), and one N(3) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-C(12) bond length is 1.51 Å. The C(10)-N(3) bond length is 1.27 Å. In the ninth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(10); one H(14); and two equivalent H(12,13) atoms. The C(11)-H(14) bond length is 0.98 Å. Both C(11)-H(12,13) bond lengths are 0.98 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-C(16) bond length is 1.38 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(15) atom. The C(13)-H(15) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(12) and one H(18) atom. The C(16)-H(18) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(6), and one C(8) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(10), and one C(9) atom. There are nine inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5,6,7) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(8,9) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(10,11) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(12,13) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(16) atom. In each AgH8(C2N)4 cluster, Ag(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(4) atoms. Both Ag(2)-N(1) bond lengths are 2.39 Å. Both Ag(2)-N(4) bond lengths are 2.38 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the third C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(14)-N(4) bond length is 1.34 Å. The C(14)-H(16) bond length is 0.95 Å. In the fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(15)-N(4) bond length is 1.33 Å. The C(15)-H(17) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(1), and one C(5) atom. In the second N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(14), and one C(15) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(16) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(15) atom. Linkers: 4 C/C(=N\CC/N=C(\C)c1ccncc1)c1ccncc1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 4.49 A, density 1.25 g/cm3, surface area 4646.67 m2/g, accessible volume 0.38 cm3/g

ACOGEF_clean

CdC8H8(N2I)2(C6N2H7O)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen C6N2H7O clusters and four CdC8H8(N2I)2 clusters. In eight of the C6N2H7O clusters, there are six inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(13) atom. The C(9)-C(8) bond length is 1.34 Å. The C(9)-H(13) bond length is 0.93 Å. In the second C site, C(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(3,4,7) atoms. The C(1)-N(1) bond length is 1.47 Å. Both C(1)-H(3,4,7) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(1); one H(3,4,7); and one H(8) atom. The C(3)-N(1) bond length is 1.46 Å. The C(3)-H(3,4,7) bond length is 0.97 Å. The C(3)-H(8) bond length is 0.97 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(3), and one O(1) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-N(3) bond length is 1.38 Å. The C(5)-O(1) bond length is 1.21 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(12) atom. The C(7)-C(8) bond length is 1.35 Å. The C(7)-H(12) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(3) atom. The C(8)-N(3) bond length is 1.39 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one H(1) atom. The N(3)-H(1) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(3,4,7) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(9) atom. O(1) is bonded in a single-bond geometry to one C(5) atom. In eight of the C6N2H7O clusters, there are six inequivalent C sites. In the first C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one N(5) atom. The C(14)-C(13) bond length is 1.38 Å. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(5) bond length is 1.39 Å. In the second C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(17) atom. The C(15)-H(17) bond length is 0.93 Å. In the third C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(16) atom. The C(13)-H(16) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6,9,10) atoms. The C(2)-N(2) bond length is 1.46 Å. Both C(2)-H(5,6,9,10) bond lengths are 0.97 Å. In the fifth C site, C(4) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6,9,10) atoms. The C(4)-N(2) bond length is 1.47 Å. Both C(4)-H(5,6,9,10) bond lengths are 0.97 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one N(2), one N(5), and one O(2) atom. The C(11)-N(2) bond length is 1.36 Å. The C(11)-N(5) bond length is 1.39 Å. The C(11)-O(2) bond length is 1.22 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a distorted trigonal planar geometry to one C(11), one C(14), and one H(2) atom. The N(5)-H(2) bond length is 0.86 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(4) atom. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(5) atom. In the second H site, H(5,6,9,10) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(16) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(15) atom. O(2) is bonded in a single-bond geometry to one C(11) atom. In each CdC8H8(N2I)2 cluster, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(4), two equivalent N(6), and two equivalent I(1) atoms. Both Cd(1)-N(4) bond lengths are 2.42 Å. Both Cd(1)-N(6) bond lengths are 2.32 Å. Both Cd(1)-I(1) bond lengths are 3.08 Å. There are four inequivalent C sites. In the first C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(15) atom. The C(12)-N(6) bond length is 1.33 Å. The C(12)-H(15) bond length is 0.93 Å. In the second C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(18) atom. The C(16)-N(6) bond length is 1.34 Å. The C(16)-H(18) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(11) atom. The C(6)-N(4) bond length is 1.30 Å. The C(6)-H(11) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(14) atom. The C(10)-N(4) bond length is 1.26 Å. The C(10)-H(14) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(6) is bonded in a trigonal planar geometry to one Cd(1), one C(12), and one C(16) atom. In the second N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(10), and one C(6) atom. There are four inequivalent H sites. In the first H site, H(11) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(18) is bonded in a single-bond geometry to one C(16) atom. I(1) is bonded in a single-bond geometry to one Cd(1) atom. Linkers: 2 O=C(Nc1c[c]ncc1)N1CCN(C(=O)Nc2c[c]ncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1 ,2 O=C(Nc1ccncc1)N1CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1. Metal clusters: 2 I[Cd]I. The MOF has largest included sphere 5.20 A, density 1.26 g/cm3, surface area 3958.58 m2/g, accessible volume 0.42 cm3/g

UKUPIB_clean

MnH6(C8O3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(8) atom. The Mn(1)-O(1) bond length is 2.15 Å. The Mn(1)-O(11) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 2.19 Å. The Mn(1)-O(4) bond length is 2.18 Å. The Mn(1)-O(6) bond length is 2.08 Å. The Mn(1)-O(8) bond length is 2.34 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(3), one O(4), and one O(8) atom. The Mn(2)-O(10) bond length is 2.20 Å. The Mn(2)-O(13) bond length is 2.33 Å. The Mn(2)-O(3) bond length is 2.07 Å. The Mn(2)-O(4) bond length is 2.27 Å. The Mn(2)-O(8) bond length is 2.19 Å. In the third Mn site, Mn(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(16), and one O(9) atom. The Mn(3)-O(1) bond length is 2.35 Å. The Mn(3)-O(12) bond length is 2.24 Å. The Mn(3)-O(16) bond length is 2.16 Å. The Mn(3)-O(9) bond length is 2.10 Å. In the fourth Mn site, Mn(4) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms. Both Mn(4)-O(10) bond lengths are 2.32 Å. Both Mn(4)-O(5) bond lengths are 2.18 Å. Both Mn(4)-O(7) bond lengths are 2.12 Å. There are fifty-six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(21), one C(22), and one C(5) atom. The C(1)-C(21) bond length is 1.37 Å. The C(1)-C(22) bond length is 1.44 Å. The C(1)-C(5) bond length is 1.42 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(23), one C(6), and one H(1) atom. The C(2)-C(23) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(17), one C(28), and one C(9) atom. The C(3)-C(17) bond length is 1.49 Å. The C(3)-C(28) bond length is 1.37 Å. The C(3)-C(9) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(15) atom. The C(4)-C(12) bond length is 1.35 Å. The C(4)-C(13) bond length is 1.51 Å. The C(4)-C(15) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(18) atom. The C(5)-C(15) bond length is 1.38 Å. The C(5)-C(18) bond length is 1.47 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(30), and one C(32) atom. The C(6)-C(30) bond length is 1.39 Å. The C(6)-C(32) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(12) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-O(1) bond length is 1.29 Å. The C(7)-O(12) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(47) atom. The C(8)-C(24) bond length is 1.42 Å. The C(8)-C(25) bond length is 1.49 Å. The C(8)-C(47) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(14), one C(3), and one H(2) atom. The C(9)-C(14) bond length is 1.42 Å. The C(9)-H(2) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(36), one C(44), and one C(7) atom. The C(10)-C(36) bond length is 1.39 Å. The C(10)-C(44) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(5), and one O(8) atom. The C(11)-C(35) bond length is 1.48 Å. The C(11)-O(5) bond length is 1.23 Å. The C(11)-O(8) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(21), one C(4), and one H(3) atom. The C(12)-C(21) bond length is 1.41 Å. The C(12)-H(3) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(10), and one O(2) atom. The C(13)-O(10) bond length is 1.30 Å. The C(13)-O(2) bond length is 1.19 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(9) atom. The C(14)-C(18) bond length is 1.47 Å. The C(14)-C(19) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(4) atom. The C(15)-H(4) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(24), one C(32), and one C(39) atom. The C(16)-C(24) bond length is 1.40 Å. The C(16)-C(32) bond length is 1.44 Å. The C(16)-C(39) bond length is 1.37 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(7) atom. The C(17)-O(3) bond length is 1.26 Å. The C(17)-O(7) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(14), one C(5), and one O(14) atom. The C(18)-O(14) bond length is 1.23 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(14), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-C(22) bond length is 1.51 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(5) atom. The C(20)-H(5) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(1), one C(12), and one H(6) atom. The C(21)-H(6) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(1), one C(19), and one O(15) atom. The C(22)-O(15) bond length is 1.25 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(2), one C(29), and one C(31) atom. The C(23)-C(29) bond length is 1.32 Å. The C(23)-C(31) bond length is 1.46 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(16), one C(8), and one H(7) atom. The C(24)-H(7) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(11), and one O(9) atom. The C(25)-O(11) bond length is 1.26 Å. The C(25)-O(9) bond length is 1.26 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(35), one C(40), and one H(8) atom. The C(26)-C(35) bond length is 1.38 Å. The C(26)-C(40) bond length is 1.43 Å. The C(26)-H(8) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(42), one C(46), and one C(50) atom. The C(27)-C(42) bond length is 1.39 Å. The C(27)-C(46) bond length is 1.43 Å. The C(27)-C(50) bond length is 1.50 Å. In the twenty-eighth C site, C(28) is bonded in a single-bond geometry to one C(3) and one H(9) atom. The C(28)-H(9) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a single-bond geometry to one C(23) and one H(10) atom. The C(29)-H(10) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(45), one C(53), and one C(6) atom. The C(30)-C(45) bond length is 1.47 Å. The C(30)-C(53) bond length is 1.42 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(13), and one O(4) atom. The C(31)-O(13) bond length is 1.24 Å. The C(31)-O(4) bond length is 1.29 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(16), one C(6), and one O(17) atom. The C(32)-O(17) bond length is 1.22 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(38), one C(41), and one C(46) atom. The C(33)-C(38) bond length is 1.51 Å. The C(33)-C(41) bond length is 1.41 Å. The C(33)-C(46) bond length is 1.37 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(11) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-H(11) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(11), one C(26), and one C(34) atom. In the thirty-sixth C site, C(36) is bonded in a single-bond geometry to one C(10) and one H(12) atom. The C(36)-H(12) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(40), one C(43), and one C(56) atom. The C(37)-C(40) bond length is 1.36 Å. The C(37)-C(43) bond length is 1.41 Å. The C(37)-C(56) bond length is 1.48 Å. In the thirty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(16), and one O(6) atom. The C(38)-O(16) bond length is 1.26 Å. The C(38)-O(6) bond length is 1.25 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(16), one C(45), and one C(49) atom. The C(39)-C(45) bond length is 1.47 Å. The C(39)-C(49) bond length is 1.39 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(26), one C(37), and one C(50) atom. The C(40)-C(50) bond length is 1.46 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(33) and one H(13) atom. The C(41)-H(13) bond length is 0.95 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(27), one C(54), and one C(56) atom. The C(42)-C(54) bond length is 1.36 Å. The C(42)-C(56) bond length is 1.47 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(37) and one H(14) atom. The C(43)-H(14) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(10), one C(51), and one H(15) atom. The C(44)-C(51) bond length is 1.37 Å. The C(44)-H(15) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(30), one C(39), and one O(18) atom. The C(45)-O(18) bond length is 1.24 Å. In the forty-sixth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(27), one C(33), and one H(16) atom. The C(46)-H(16) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(8) and one H(17) atom. The C(47)-H(17) bond length is 0.95 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one C(51), one C(52), and one C(55) atom. The C(48)-C(51) bond length is 1.41 Å. The C(48)-C(52) bond length is 1.37 Å. The C(48)-C(55) bond length is 1.48 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(39) and one H(18) atom. The C(49)-H(18) bond length is 0.95 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(27), one C(40), and one O(19) atom. The C(50)-O(19) bond length is 1.23 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(44), one C(48), and one C(55) atom. The C(51)-C(55) bond length is 1.46 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(48) and one H(19) atom. The C(52)-H(19) bond length is 0.95 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(30) and one H(20) atom. The C(53)-H(20) bond length is 0.95 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(42) and one H(21) atom. The C(54)-H(21) bond length is 0.95 Å. In the fifty-fifth C site, C(55) is bonded in a distorted single-bond geometry to one C(48), one C(51), and one O(20) atom. The C(55)-O(20) bond length is 1.25 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(37), one C(42), and one O(21) atom. The C(56)-O(21) bond length is 1.24 Å. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(34) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(36) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(41) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(43) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(44) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(46) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(47) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(49) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(52) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(53) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(54) atom. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one C(7) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(13) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(17) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(31) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(4) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(38) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one C(17) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(11) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(25) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(4), and one C(13) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(25) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Mn(3) and one C(7) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mn(2) and one C(31) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Mn(3) and one C(38) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(45) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one C(50) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one C(55) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one C(56) atom. Linkers: 1 [O]C(=O)c1ccc2c(c1)C(=O)c1ccc(C([O])=O)cc1C2=O ,6 [O]C(=O)c1ccc2c(c1)C(=O)c1cc(C([O])=O)ccc1C2=O. Metal clusters: 1 [C]1O[Mn]2(O[C]O[Mn]3(O1)O[C]O[Mn]14(O[C]O[Mn](O[C]O1)O[C]O4)O[C]O3)O[C]O[Mn]1(O[C]O2)O[C]O[Mn]23(O[C]O[Mn](O[C]O2)O[C]O3)O[C]O1. RCSR code: bcu. The MOF has largest included sphere 7.98 A, density 0.89 g/cm3, surface area 3972.27 m2/g, accessible volume 0.68 cm3/g

LEDWUN_clean

AgC11N4H15CH crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of four 02329_fluka molecules inside a AgC11N4H15 framework. In the AgC11N4H15 framework, Ag(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.31 Å. The Ag(1)-N(2) bond length is 2.35 Å. The Ag(1)-N(3) bond length is 2.34 Å. The Ag(1)-N(4) bond length is 2.33 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(5) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(1), and one H(7) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(7) bond length is 0.95 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(8) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(4) atom. The C(5)-C(10) bond length is 1.52 Å. In the fifth C site, C(6) is bonded in a 3-coordinate geometry to one C(7); one N(4); and two equivalent H(9,10) atoms. The C(6)-C(7) bond length is 1.52 Å. The C(6)-N(4) bond length is 1.48 Å. Both C(6)-H(9,10) bond lengths are 0.99 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.39 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(11) atom. The C(8)-H(11) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(11) and one H(12) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-H(12) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a 3-coordinate geometry to one C(5), one N(2), one H(13), and one H(14) atom. The C(10)-N(2) bond length is 1.47 Å. The C(10)-H(13) bond length is 0.99 Å. The C(10)-H(14) bond length is 0.99 Å. In the tenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(9), one N(3), and one H(15) atom. The C(11)-N(3) bond length is 1.33 Å. The C(11)-H(15) bond length is 0.95 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(7), one N(3), and one H(16) atom. The C(12)-N(3) bond length is 1.35 Å. The C(12)-H(16) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ag(1); one C(10); and two equivalent H(1,2) atoms. Both N(2)-H(1,2) bond lengths are 0.92 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(11), and one C(12) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Ag(1); one C(6); and two equivalent H(3,4) atoms. Both N(4)-H(3,4) bond lengths are 0.92 Å. There are twelve inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(9,10) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(12) atom. Linkers: 8 NCc1cccnc1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 4.69 A, density 1.25 g/cm3, surface area 4630.69 m2/g, accessible volume 0.37 cm3/g

NAXKOO_clean

AlC8N4O5 crystallizes in the orthorhombic Imma space group. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Al(1)-O(2) bond lengths are 1.85 Å. All Al(1)-O(1) bond lengths are 1.93 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one N(1) atom. The C(1)-C(1) bond length is 1.42 Å. The C(1)-C(2) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.41 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. The C(2)-C(3) bond length is 1.41 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. Both C(3)-O(1) bond lengths are 1.24 Å. N(1) is bonded in a distorted bent 150 degrees geometry to one C(1) and one N(1) atom. The N(1)-N(1) bond length is 1.74 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Al(1) atoms. Linkers: 1 [C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=[C]\[C]=N\N=[C]\[C].[C][C].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[N].[N].[N].[N].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,1 [C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][N].[N].[N].[N].[N].[N].[N].[N].[N][N].[O].[O].[O].[O].[O].[O][C]=O ,1 [C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=N/[N].[C]=O.[C]=O.[C]=O.[C]=O.[C][N].[C][N].[C][N].[C][N].[C][N][N].[C][N][N].[C][N][N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O] ,1 [C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[N].[N].[N].[N].[N][N]c1[c][c]c([N][N])[c][c]1.[O].[O].[O].[O].[O][C]=O. Metal clusters: 4 [Al]. RCSR code: lvt. The MOF has largest included sphere 7.15 A, density 1.18 g/cm3, surface area 3123.80 m2/g, accessible volume 0.48 cm3/g

DONKIC_clean

CoH6(C5O3)2CH3CH crystallizes in the trigonal P3_121 space group. The structure consists of twelve 02329_fluka molecules and twelve 02329_fluka molecules inside a CoH6(C5O3)2 framework. In the CoH6(C5O3)2 framework, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(5), and one O(9) atom. The Co(1)-O(11) bond length is 2.15 Å. The Co(1)-O(3) bond length is 2.05 Å. The Co(1)-O(5) bond length is 2.05 Å. The Co(1)-O(9) bond length is 2.13 Å. In the second Co site, Co(2) is bonded in a distorted T-shaped geometry to one O(11), one O(2), and one O(9) atom. The Co(2)-O(11) bond length is 2.12 Å. The Co(2)-O(2) bond length is 2.07 Å. The Co(2)-O(9) bond length is 2.09 Å. There are twenty inequivalent C sites. In the first C site, C(2) is bonded in a single-bond geometry to one C(19), one C(3), and one H(4) atom. The C(2)-C(19) bond length is 1.53 Å. The C(2)-C(3) bond length is 1.50 Å. The C(2)-H(4) bond length is 0.98 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.42 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(5) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(5) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(6) atom. The C(5)-C(13) bond length is 1.53 Å. The C(5)-C(6) bond length is 1.39 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one O(4) atom. The C(6)-O(4) bond length is 1.37 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one O(1) atom. The C(8)-O(1) bond length is 1.38 Å. In the seventh C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(10); two equivalent H(7,8); and one O(1) atom. The C(9)-C(10) bond length is 1.51 Å. Both C(9)-H(7,8) bond lengths are 0.97 Å. The C(9)-O(1) bond length is 1.42 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one O(2), and one O(3) atom. The C(10)-O(2) bond length is 1.26 Å. The C(10)-O(3) bond length is 1.25 Å. In the ninth C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(9,10) and one O(4) atom. Both C(11)-H(9,10) bond lengths are 0.97 Å. The C(11)-O(4) bond length is 1.42 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(12)-O(5) bond length is 1.26 Å. The C(12)-O(6) bond length is 1.24 Å. In the eleventh C site, C(13) is bonded in a single-bond geometry to one C(15), one C(5), and one H(11) atom. The C(13)-C(15) bond length is 1.54 Å. The C(13)-H(11) bond length is 0.98 Å. In the twelfth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(20) bond length is 1.39 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one O(7) atom. The C(16)-O(7) bond length is 1.40 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one O(10) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-O(10) bond length is 1.37 Å. In the fifteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(2), and one C(20) atom. The C(19)-C(20) bond length is 1.37 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one H(16) atom. The C(20)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a distorted trigonal non-coplanar geometry to one C(22); two equivalent H(17,18); and one O(7) atom. The C(21)-C(22) bond length is 1.53 Å. Both C(21)-H(17,18) bond lengths are 0.97 Å. The C(21)-O(7) bond length is 1.41 Å. In the eighteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one O(8), and one O(9) atom. The C(22)-O(8) bond length is 1.20 Å. The C(22)-O(9) bond length is 1.26 Å. In the nineteenth C site, C(23) is bonded in a distorted trigonal non-coplanar geometry to one C(24), one H(19), one H(20), and one O(10) atom. The C(23)-C(24) bond length is 1.50 Å. The C(23)-H(19) bond length is 0.97 Å. The C(23)-H(20) bond length is 0.97 Å. The C(23)-O(10) bond length is 1.41 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one O(11), and one O(12) atom. The C(24)-O(11) bond length is 1.28 Å. The C(24)-O(12) bond length is 1.22 Å. There are nine inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(7,8) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(9,10) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(17,18) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(20) is bonded in a single-bond geometry to one C(23) atom. There are twelve inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(12) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(12) atom. In the third O site, O(7) is bonded in a water-like geometry to one C(16) and one C(21) atom. In the fourth O site, O(8) is bonded in a single-bond geometry to one C(22) atom. In the fifth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(22) atom. In the sixth O site, O(10) is bonded in a bent 120 degrees geometry to one C(18) and one C(23) atom. In the seventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(24) atom. In the eighth O site, O(12) is bonded in a single-bond geometry to one C(24) atom. In the ninth O site, O(1) is bonded in a bent 120 degrees geometry to one C(8) and one C(9) atom. In the tenth O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(10) atom. In the eleventh O site, O(3) is bonded in a 2-coordinate geometry to one Co(1) and one C(10) atom. In the twelfth O site, O(4) is bonded in a bent 120 degrees geometry to one C(11) and one C(6) atom. Linkers: 3 C[C@H]1c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@@H](C)c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@@H](C)c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@@H](C)c2cc1c(OCC([O])=O)cc2OCC([O])=O. Metal clusters: 6 O=[C]O[Co]O[C]O[Co](O[C]=O)O[C]=O. RCSR code: anh. The MOF has largest included sphere 6.48 A, density 1.03 g/cm3, surface area 4273.63 m2/g, accessible volume 0.54 cm3/g

OPOCUS_clean

Ag6C34N16H54O3CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a Ag6C34N16H54O3 framework. In the Ag6C34N16H54O3 framework, there are six inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(11), and one N(5) atom. The Ag(1)-N(1) bond length is 2.35 Å. The Ag(1)-N(11) bond length is 2.44 Å. The Ag(1)-N(5) bond length is 2.33 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(13), one N(3), and one N(7) atom. The Ag(2)-N(13) bond length is 2.38 Å. The Ag(2)-N(3) bond length is 2.46 Å. The Ag(2)-N(7) bond length is 2.34 Å. In the third Ag site, Ag(3) is bonded in a distorted T-shaped geometry to one N(10), one N(15), and one O(2) atom. The Ag(3)-N(10) bond length is 2.35 Å. The Ag(3)-N(15) bond length is 2.29 Å. The Ag(3)-O(2) bond length is 2.38 Å. In the fourth Ag site, Ag(4) is bonded in a trigonal planar geometry to one N(12), one N(4), and one O(1) atom. The Ag(4)-N(12) bond length is 2.30 Å. The Ag(4)-N(4) bond length is 2.33 Å. The Ag(4)-O(1) bond length is 2.29 Å. In the fifth Ag site, Ag(5) is bonded in a bent 150 degrees geometry to one N(2) and one N(9) atom. The Ag(5)-N(2) bond length is 2.25 Å. The Ag(5)-N(9) bond length is 2.24 Å. In the sixth Ag site, Ag(6) is bonded in a 2-coordinate geometry to one N(14) and one N(8) atom. The Ag(6)-N(14) bond length is 2.29 Å. The Ag(6)-N(8) bond length is 2.31 Å. There are thirty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.56 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(3) atom. The C(2)-C(11) bond length is 1.44 Å. The C(2)-C(3) bond length is 1.32 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.43 Å. The C(6)-C(7) bond length is 1.38 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one O(3) atom. The C(8)-C(9) bond length is 1.41 Å. The C(8)-O(3) bond length is 1.36 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.42 Å. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(6) atom. In the eleventh C site, C(12) is bonded to one N(1); one N(2); and two equivalent H(7,8) atoms to form corner-sharing CH2N2 tetrahedra. The C(12)-N(1) bond length is 1.49 Å. The C(12)-N(2) bond length is 1.47 Å. Both C(12)-H(7,8) bond lengths are 0.97 Å. In the twelfth C site, C(13) is bonded to one N(2); one N(4); and two equivalent H(9,10) atoms to form corner-sharing CH2N2 tetrahedra. The C(13)-N(2) bond length is 1.48 Å. The C(13)-N(4) bond length is 1.48 Å. Both C(13)-H(9,10) bond lengths are 0.97 Å. In the thirteenth C site, C(14) is bonded to one N(3), one N(4), one H(11), and one H(12) atom to form corner-sharing CH2N2 tetrahedra. The C(14)-N(3) bond length is 1.48 Å. The C(14)-N(4) bond length is 1.47 Å. The C(14)-H(11) bond length is 0.97 Å. The C(14)-H(12) bond length is 0.97 Å. In the fourteenth C site, C(15) is bonded to one N(1); one N(3); and two equivalent H(13,14) atoms to form corner-sharing CH2N2 tetrahedra. The C(15)-N(1) bond length is 1.49 Å. The C(15)-N(3) bond length is 1.47 Å. Both C(15)-H(13,14) bond lengths are 0.97 Å. In the fifteenth C site, C(16) is bonded to one N(2), one N(3), one H(15), and one H(16) atom to form corner-sharing CH2N2 tetrahedra. The C(16)-N(2) bond length is 1.50 Å. The C(16)-N(3) bond length is 1.47 Å. The C(16)-H(15) bond length is 0.97 Å. The C(16)-H(16) bond length is 0.97 Å. In the sixteenth C site, C(17) is bonded to one N(1); one N(4); and two equivalent H(17,18) atoms to form corner-sharing CH2N2 tetrahedra. The C(17)-N(1) bond length is 1.49 Å. The C(17)-N(4) bond length is 1.48 Å. Both C(17)-H(17,18) bond lengths are 0.97 Å. In the seventeenth C site, C(18) is bonded to one N(5), one N(6), one H(19), and one H(20) atom to form corner-sharing CH2N2 tetrahedra. The C(18)-N(5) bond length is 1.49 Å. The C(18)-N(6) bond length is 1.46 Å. The C(18)-H(19) bond length is 0.97 Å. The C(18)-H(20) bond length is 0.97 Å. In the eighteenth C site, C(19) is bonded to one N(6); one N(7); and two equivalent H(21,22,30) atoms to form corner-sharing CH2N2 tetrahedra. The C(19)-N(6) bond length is 1.45 Å. The C(19)-N(7) bond length is 1.50 Å. Both C(19)-H(21,22,30) bond lengths are 0.97 Å. In the nineteenth C site, C(20) is bonded to one N(7), one N(8), one H(23), and one H(24) atom to form corner-sharing CH2N2 tetrahedra. The C(20)-N(7) bond length is 1.49 Å. The C(20)-N(8) bond length is 1.47 Å. The C(20)-H(23) bond length is 0.97 Å. The C(20)-H(24) bond length is 0.97 Å. In the twentieth C site, C(21) is bonded to one N(5), one N(8), one H(25), and one H(26) atom to form corner-sharing CH2N2 tetrahedra. The C(21)-N(5) bond length is 1.49 Å. The C(21)-N(8) bond length is 1.49 Å. The C(21)-H(25) bond length is 0.97 Å. The C(21)-H(26) bond length is 0.97 Å. In the twenty-first C site, C(22) is bonded to one N(5); one N(7); and two equivalent H(27,28) atoms to form corner-sharing CH2N2 tetrahedra. The C(22)-N(5) bond length is 1.48 Å. The C(22)-N(7) bond length is 1.48 Å. Both C(22)-H(27,28) bond lengths are 0.97 Å. In the twenty-second C site, C(23) is bonded to one N(6); one N(8); one H(21,22,30); and one H(29) atom to form corner-sharing CH2N2 tetrahedra. The C(23)-N(6) bond length is 1.46 Å. The C(23)-N(8) bond length is 1.50 Å. The C(23)-H(21,22,30) bond length is 0.97 Å. The C(23)-H(29) bond length is 0.97 Å. In the twenty-third C site, C(24) is bonded to one N(10), one N(9), one H(31), and one H(32) atom to form corner-sharing CH2N2 tetrahedra. The C(24)-N(10) bond length is 1.47 Å. The C(24)-N(9) bond length is 1.48 Å. The C(24)-H(31) bond length is 0.97 Å. The C(24)-H(32) bond length is 0.97 Å. In the twenty-fourth C site, C(25) is bonded to one N(12), one N(9), one H(33), and one H(34) atom to form corner-sharing CH2N2 tetrahedra. The C(25)-N(12) bond length is 1.48 Å. The C(25)-N(9) bond length is 1.48 Å. The C(25)-H(33) bond length is 0.97 Å. The C(25)-H(34) bond length is 0.97 Å. In the twenty-fifth C site, C(26) is bonded to one N(10), one N(11), one H(35), and one H(36) atom to form corner-sharing CH2N2 tetrahedra. The C(26)-N(10) bond length is 1.48 Å. The C(26)-N(11) bond length is 1.47 Å. The C(26)-H(35) bond length is 0.97 Å. The C(26)-H(36) bond length is 0.97 Å. In the twenty-sixth C site, C(27) is bonded to one N(11), one N(12), one H(37), and one H(38) atom to form corner-sharing CH2N2 tetrahedra. The C(27)-N(11) bond length is 1.48 Å. The C(27)-N(12) bond length is 1.48 Å. The C(27)-H(37) bond length is 0.97 Å. The C(27)-H(38) bond length is 0.97 Å. In the twenty-seventh C site, C(28) is bonded to one N(10); one N(12); and two equivalent H(39,40) atoms to form corner-sharing CH2N2 tetrahedra. The C(28)-N(10) bond length is 1.47 Å. The C(28)-N(12) bond length is 1.49 Å. Both C(28)-H(39,40) bond lengths are 0.97 Å. In the twenty-eighth C site, C(29) is bonded to one N(11), one N(9), one H(41), and one H(42) atom to form corner-sharing CH2N2 tetrahedra. The C(29)-N(11) bond length is 1.47 Å. The C(29)-N(9) bond length is 1.49 Å. The C(29)-H(41) bond length is 0.97 Å. The C(29)-H(42) bond length is 0.97 Å. In the twenty-ninth C site, C(30) is bonded to one N(13), one N(16), one H(43), and one H(44) atom to form corner-sharing CH2N2 tetrahedra. The C(30)-N(13) bond length is 1.49 Å. The C(30)-N(16) bond length is 1.45 Å. The C(30)-H(43) bond length is 0.97 Å. The C(30)-H(44) bond length is 0.97 Å. In the thirtieth C site, C(31) is bonded to one N(13); one N(14); and two equivalent H(45,46) atoms to form corner-sharing CH2N2 tetrahedra. The C(31)-N(13) bond length is 1.48 Å. The C(31)-N(14) bond length is 1.48 Å. Both C(31)-H(45,46) bond lengths are 0.97 Å. In the thirty-first C site, C(32) is bonded to one N(13); one N(15); and two equivalent H(47,48) atoms to form corner-sharing CH2N2 tetrahedra. The C(32)-N(13) bond length is 1.49 Å. The C(32)-N(15) bond length is 1.48 Å. Both C(32)-H(47,48) bond lengths are 0.97 Å. In the thirty-second C site, C(33) is bonded to one N(14); one N(16); and two equivalent H(49,50) atoms to form corner-sharing CH2N2 tetrahedra. The C(33)-N(14) bond length is 1.49 Å. The C(33)-N(16) bond length is 1.45 Å. Both C(33)-H(49,50) bond lengths are 0.97 Å. In the thirty-third C site, C(34) is bonded to one N(15); one N(16); and two equivalent H(51,52) atoms to form corner-sharing CH2N2 tetrahedra. The C(34)-N(15) bond length is 1.49 Å. The C(34)-N(16) bond length is 1.46 Å. Both C(34)-H(51,52) bond lengths are 0.97 Å. In the thirty-fourth C site, C(35) is bonded to one N(14), one N(15), one H(53), and one H(54) atom to form corner-sharing CH2N2 tetrahedra. The C(35)-N(14) bond length is 1.48 Å. The C(35)-N(15) bond length is 1.48 Å. The C(35)-H(53) bond length is 0.97 Å. The C(35)-H(54) bond length is 0.97 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded to one Ag(1), one C(12), one C(15), and one C(17) atom to form corner-sharing NAgC3 tetrahedra. In the second N site, N(2) is bonded to one Ag(5), one C(12), one C(13), and one C(16) atom to form corner-sharing NAgC3 tetrahedra. In the third N site, N(3) is bonded to one Ag(2), one C(14), one C(15), and one C(16) atom to form distorted corner-sharing NAgC3 tetrahedra. In the fourth N site, N(4) is bonded to one Ag(4), one C(13), one C(14), and one C(17) atom to form corner-sharing NAgC3 tetrahedra. In the fifth N site, N(5) is bonded to one Ag(1), one C(18), one C(21), and one C(22) atom to form corner-sharing NAgC3 tetrahedra. In the sixth N site, N(6) is bonded in a trigonal non-coplanar geometry to one C(18), one C(19), and one C(23) atom. In the seventh N site, N(7) is bonded to one Ag(2), one C(19), one C(20), and one C(22) atom to form corner-sharing NAgC3 tetrahedra. In the eighth N site, N(8) is bonded to one Ag(6), one C(20), one C(21), and one C(23) atom to form corner-sharing NAgC3 tetrahedra. In the ninth N site, N(9) is bonded to one Ag(5), one C(24), one C(25), and one C(29) atom to form corner-sharing NAgC3 tetrahedra. In the tenth N site, N(10) is bonded to one Ag(3), one C(24), one C(26), and one C(28) atom to form distorted corner-sharing NAgC3 tetrahedra. In the eleventh N site, N(11) is bonded to one Ag(1), one C(26), one C(27), and one C(29) atom to form distorted corner-sharing NAgC3 tetrahedra. In the twelfth N site, N(12) is bonded to one Ag(4), one C(25), one C(27), and one C(28) atom to form corner-sharing NAgC3 tetrahedra. In the thirteenth N site, N(13) is bonded to one Ag(2), one C(30), one C(31), and one C(32) atom to form distorted corner-sharing NAgC3 tetrahedra. In the fourteenth N site, N(14) is bonded to one Ag(6), one C(31), one C(33), and one C(35) atom to form corner-sharing NAgC3 tetrahedra. In the fifteenth N site, N(15) is bonded to one Ag(3), one C(32), one C(34), and one C(35) atom to form corner-sharing NAgC3 tetrahedra. In the sixteenth N site, N(16) is bonded in a trigonal non-coplanar geometry to one C(30), one C(33), and one C(34) atom. There are forty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(13,14) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(17,18) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(18) atom. In the sixteenth H site, H(21,22,30) is bonded in a single-bond geometry to one C(19) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(20) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(20) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(21) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(21) atom. In the twenty-first H site, H(27,28) is bonded in a single-bond geometry to one C(22) atom. In the twenty-second H site, H(29) is bonded in a single-bond geometry to one C(23) atom. In the twenty-third H site, H(31) is bonded in a single-bond geometry to one C(24) atom. In the twenty-fourth H site, H(32) is bonded in a single-bond geometry to one C(24) atom. In the twenty-fifth H site, H(33) is bonded in a single-bond geometry to one C(25) atom. In the twenty-sixth H site, H(34) is bonded in a single-bond geometry to one C(25) atom. In the twenty-seventh H site, H(35) is bonded in a single-bond geometry to one C(26) atom. In the twenty-eighth H site, H(36) is bonded in a single-bond geometry to one C(26) atom. In the twenty-ninth H site, H(37) is bonded in a single-bond geometry to one C(27) atom. In the thirtieth H site, H(38) is bonded in a single-bond geometry to one C(27) atom. In the thirty-first H site, H(39,40) is bonded in a single-bond geometry to one C(28) atom. In the thirty-second H site, H(41) is bonded in a single-bond geometry to one C(29) atom. In the thirty-third H site, H(42) is bonded in a single-bond geometry to one C(29) atom. In the thirty-fourth H site, H(43) is bonded in a single-bond geometry to one C(30) atom. In the thirty-fifth H site, H(44) is bonded in a single-bond geometry to one C(30) atom. In the thirty-sixth H site, H(45,46) is bonded in a single-bond geometry to one C(31) atom. In the thirty-seventh H site, H(47,48) is bonded in a single-bond geometry to one C(32) atom. In the thirty-eighth H site, H(49,50) is bonded in a single-bond geometry to one C(33) atom. In the thirty-ninth H site, H(51,52) is bonded in a single-bond geometry to one C(34) atom. In the fortieth H site, H(53) is bonded in a single-bond geometry to one C(35) atom. In the forty-first H site, H(54) is bonded in a single-bond geometry to one C(35) atom. In the forty-second H site, H(55) is bonded in a single-bond geometry to one O(3) atom. The H(55)-O(3) bond length is 0.82 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ag(4) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ag(3) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(8) and one H(55) atom. Linkers: 4 [CH]N(C[N]([Ag]1[N@]23C[N@@]4C[N@](C2)C[N@](C3)(C4)[Ag]([N@]23C[N@]4C[N@@](C3)C[N@@](C2)C4)[N@]23C[N@@]4C[N@](C2)C[N@](C3)(C4)[Ag]([N@@]23C[N@@]4([Ag]([N@@]56C[N@@]71C[N@](C[N@](C7)C6)C5)[N@]15C[N@]6C[N@@](C5)C[N@@](C1)C6)C[N@](C[N@](C4)C3)C2)[N@]12C[N@]3C[N@@](C2)C[N@@](C1)C3)([CH2])[CH2])[CH] ,2 C1[N@@]2C[N@]34C[N@]1C[N@](C2)(C3)[Ag]([N@]12C[N@@]3C[N@](C1)C[N@](C2)(C3)[Ag]([N@]12C[N@@]3([Ag]([N@@]56C[N@@]7([Ag]4[N@]48C[N@]9C[N@@](C8)C[N@@](C4)C9)C[N@](C[N@](C7)C6)C5)[N@]45C[N@]6C[N@@](C5)C[N@@](C4)C6)C[N@@](C2)C[N@](C3)C1)[N@]12C[N@]3C[N@@](C2)C[N@@](C1)C3)[N@]12C[N@]3C[N@@](C2)C[N@@](C1)C3. Metal clusters: 16 [Ag]. The MOF has largest included sphere 4.35 A, density 1.69 g/cm3, surface area 3212.91 m2/g, accessible volume 0.28 cm3/g

IWOKOW_clean

FeC63H65(N3S5)2(CH)3 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules inside a FeC63H65(N3S5)2 framework. In the FeC63H65(N3S5)2 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a pentagonal pyramidal geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(5) atoms. Both Fe(1)-N(1) bond lengths are 2.21 Å. Both Fe(1)-N(2) bond lengths are 2.28 Å. Both Fe(1)-N(5) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to two equivalent N(3), two equivalent N(4), and two equivalent N(6) atoms. Both Fe(2)-N(3) bond lengths are 2.27 Å. Both Fe(2)-N(4) bond lengths are 2.27 Å. Both Fe(2)-N(6) bond lengths are 2.11 Å. There are sixty-three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one S(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-S(1) bond length is 1.78 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(2) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-S(2) bond length is 1.76 Å. In the third C site, C(12) is bonded in a single-bond geometry to one C(8) and one H(8) atom. The C(12)-C(8) bond length is 1.37 Å. The C(12)-H(8) bond length is 0.95 Å. In the fourth C site, C(13) is bonded in a tetrahedral geometry to one C(14), one C(15), one C(16), and one C(5) atom. The C(13)-C(14) bond length is 1.45 Å. The C(13)-C(15) bond length is 1.52 Å. The C(13)-C(16) bond length is 1.46 Å. The C(13)-C(5) bond length is 1.55 Å. In the fifth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(13); one H(12,17); one H(13); and one H(14) atom. The C(15)-H(12,17) bond length is 0.98 Å. The C(15)-H(13) bond length is 0.98 Å. The C(15)-H(14) bond length is 0.98 Å. In the sixth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one S(5) atom. The C(19)-C(18) bond length is 1.41 Å. The C(19)-C(20) bond length is 1.40 Å. The C(19)-S(5) bond length is 1.77 Å. In the seventh C site, C(20) is bonded in a single-bond geometry to one C(19), one C(21), and one H(18) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-H(18) bond length is 0.95 Å. In the eighth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(29) atom. The C(21)-C(22) bond length is 1.35 Å. The C(21)-C(29) bond length is 1.53 Å. In the ninth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(23) atom. The C(26)-N(2) bond length is 1.39 Å. The C(26)-H(23) bond length is 0.95 Å. In the tenth C site, C(28) is bonded in a distorted single-bond geometry to one C(24) and one H(25) atom. The C(28)-C(24) bond length is 1.39 Å. The C(28)-H(25) bond length is 0.95 Å. In the eleventh C site, C(29) is bonded in a tetrahedral geometry to one C(21), one C(30), one C(31), and one C(32) atom. The C(29)-C(30) bond length is 1.55 Å. The C(29)-C(31) bond length is 1.46 Å. The C(29)-C(32) bond length is 1.56 Å. In the twelfth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26,34); one H(27); and one H(28,32,33) atom. The C(30)-H(26,34) bond length is 0.98 Å. The C(30)-H(27) bond length is 0.98 Å. The C(30)-H(28,32,33) bond length is 0.98 Å. In the thirteenth C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(29), one H(29), one H(30), and one H(31) atom. The C(31)-H(29) bond length is 0.98 Å. The C(31)-H(30) bond length is 0.98 Å. The C(31)-H(31) bond length is 0.98 Å. In the fourteenth C site, C(32) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26,34); and two equivalent H(28,32,33) atoms. The C(32)-H(26,34) bond length is 0.98 Å. Both C(32)-H(28,32,33) bond lengths are 0.98 Å. In the fifteenth C site, C(33) is bonded in a trigonal planar geometry to one C(34), one C(38), and one S(5) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(38) bond length is 1.41 Å. The C(33)-S(5) bond length is 1.81 Å. In the sixteenth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one S(6) atom. The C(34)-C(35) bond length is 1.42 Å. The C(34)-S(6) bond length is 1.79 Å. In the seventeenth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one S(7) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-S(7) bond length is 1.78 Å. In the eighteenth C site, C(36) is bonded in a single-bond geometry to one C(35), one C(37), and one H(35) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(35) bond length is 0.95 Å. In the nineteenth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(45) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(45) bond length is 1.54 Å. In the twentieth C site, C(38) is bonded in a distorted single-bond geometry to one C(33), one C(37), and one H(36) atom. The C(38)-H(36) bond length is 0.95 Å. In the twenty-first C site, C(39) is bonded in a water-like geometry to one C(40), one H(37), one H(38), and one S(6) atom. The C(39)-C(40) bond length is 1.53 Å. The C(39)-H(37) bond length is 0.99 Å. The C(39)-H(38) bond length is 0.99 Å. The C(39)-S(6) bond length is 1.80 Å. In the twenty-second C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(44) atom. The C(40)-C(41) bond length is 1.42 Å. The C(40)-C(44) bond length is 1.34 Å. In the twenty-third C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(40), one N(3), and one H(39) atom. The C(41)-N(3) bond length is 1.32 Å. The C(41)-H(39) bond length is 0.95 Å. In the twenty-fourth C site, C(42) is bonded in a distorted trigonal planar geometry to one C(43), one N(3), and one H(40) atom. The C(42)-C(43) bond length is 1.40 Å. The C(42)-N(3) bond length is 1.37 Å. The C(42)-H(40) bond length is 0.95 Å. In the twenty-fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(41) atom. The C(43)-H(41) bond length is 0.95 Å. In the twenty-sixth C site, C(44) is bonded in a distorted single-bond geometry to one C(40) and one H(42) atom. The C(44)-H(42) bond length is 0.95 Å. In the twenty-seventh C site, C(45) is bonded in a tetrahedral geometry to one C(37), one C(46), one C(47), and one C(48) atom. The C(45)-C(46) bond length is 1.52 Å. The C(45)-C(47) bond length is 1.56 Å. The C(45)-C(48) bond length is 1.47 Å. In the twenty-eighth C site, C(46) is bonded in a trigonal non-coplanar geometry to one C(45); one H(43,51); one H(44); and one H(45) atom. The C(46)-H(43,51) bond length is 0.98 Å. The C(46)-H(44) bond length is 0.98 Å. The C(46)-H(45) bond length is 0.98 Å. In the twenty-ninth C site, C(47) is bonded in a trigonal non-coplanar geometry to one C(45); one H(48,50); and two equivalent H(46,47) atoms. The C(47)-H(48,50) bond length is 0.98 Å. Both C(47)-H(46,47) bond lengths are 0.98 Å. In the thirtieth C site, C(48) is bonded in a trigonal non-coplanar geometry to one C(45); one H(43,51); one H(48,50); and one H(49) atom. The C(48)-H(43,51) bond length is 0.98 Å. The C(48)-H(48,50) bond length is 0.98 Å. The C(48)-H(49) bond length is 0.98 Å. In the thirty-first C site, C(49) is bonded in a trigonal planar geometry to one C(50), one C(54), and one S(7) atom. The C(49)-C(50) bond length is 1.40 Å. The C(49)-C(54) bond length is 1.39 Å. The C(49)-S(7) bond length is 1.79 Å. In the thirty-second C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one S(8) atom. The C(50)-C(51) bond length is 1.42 Å. The C(50)-S(8) bond length is 1.78 Å. In the thirty-third C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one S(1) atom. The C(51)-C(52) bond length is 1.38 Å. The C(51)-S(1) bond length is 1.79 Å. In the thirty-fourth C site, C(52) is bonded in a single-bond geometry to one C(51), one C(53), and one H(52) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-H(52) bond length is 0.95 Å. In the thirty-fifth C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(61) atom. The C(53)-C(54) bond length is 1.37 Å. The C(53)-C(61) bond length is 1.58 Å. In the thirty-sixth C site, C(54) is bonded in a distorted single-bond geometry to one C(49), one C(53), and one H(53) atom. The C(54)-H(53) bond length is 0.95 Å. In the thirty-seventh C site, C(55) is bonded in a water-like geometry to one C(56); two equivalent H(54,55); and one S(8) atom. The C(55)-C(56) bond length is 1.50 Å. Both C(55)-H(54,55) bond lengths are 0.99 Å. The C(55)-S(8) bond length is 1.83 Å. In the thirty-eighth C site, C(56) is bonded in a trigonal planar geometry to one C(55), one C(57), and one C(60) atom. The C(56)-C(57) bond length is 1.38 Å. The C(56)-C(60) bond length is 1.37 Å. In the thirty-ninth C site, C(57) is bonded in a distorted trigonal planar geometry to one C(56), one N(4), and one H(56) atom. The C(57)-N(4) bond length is 1.31 Å. The C(57)-H(56) bond length is 0.95 Å. In the fortieth C site, C(58) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(57) atom. The C(58)-N(4) bond length is 1.36 Å. The C(58)-H(57) bond length is 0.95 Å. In the forty-first C site, C(60) is bonded in a distorted single-bond geometry to one C(56) and one H(59) atom. The C(60)-H(59) bond length is 0.95 Å. In the forty-second C site, C(61) is bonded in a tetrahedral geometry to one C(53), one C(62), one C(63), and one C(64) atom. The C(61)-C(62) bond length is 1.54 Å. The C(61)-C(63) bond length is 1.56 Å. The C(61)-C(64) bond length is 1.55 Å. In the forty-third C site, C(62) is bonded in a trigonal non-coplanar geometry to one C(61); one H(61); and two equivalent H(60,62) atoms. The C(62)-H(61) bond length is 0.98 Å. Both C(62)-H(60,62) bond lengths are 0.98 Å. In the forty-fourth C site, C(63) is bonded in a trigonal non-coplanar geometry to one C(61), one H(63), one H(64), and one H(65) atom. The C(63)-H(63) bond length is 0.98 Å. The C(63)-H(64) bond length is 0.98 Å. The C(63)-H(65) bond length is 0.98 Å. In the forty-fifth C site, C(64) is bonded in a trigonal non-coplanar geometry to one C(61) and three equivalent H(66,67,68) atoms. All C(64)-H(66,67,68) bond lengths are 0.98 Å. In the forty-sixth C site, C(65) is bonded in a distorted single-bond geometry to one N(5) and one S(9) atom. The C(65)-N(5) bond length is 1.17 Å. The C(65)-S(9) bond length is 1.60 Å. In the forty-seventh C site, C(66) is bonded in a distorted single-bond geometry to one N(6) and one S(10) atom. The C(66)-N(6) bond length is 1.14 Å. The C(66)-S(10) bond length is 1.62 Å. In the forty-eighth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-S(3) bond length is 1.78 Å. In the forty-ninth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(1) bond length is 0.95 Å. In the fiftieth C site, C(5) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.38 Å. In the fifty-first C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the fifty-second C site, C(7) is bonded in a distorted water-like geometry to one C(8); two equivalent H(3,4); and one S(2) atom. The C(7)-C(8) bond length is 1.44 Å. Both C(7)-H(3,4) bond lengths are 0.99 Å. The C(7)-S(2) bond length is 1.89 Å. In the fifty-third C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.42 Å. In the fifty-fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(1), and one H(5) atom. The C(9)-N(1) bond length is 1.30 Å. The C(9)-H(5) bond length is 0.95 Å. In the fifty-fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.35 Å. The C(10)-H(6) bond length is 0.95 Å. In the fifty-sixth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(11); and two equivalent H(9,10) atoms. The C(14)-H(11) bond length is 0.98 Å. Both C(14)-H(9,10) bond lengths are 0.98 Å. In the fifty-seventh C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(13); one H(12,17); one H(15); and one H(16) atom. The C(16)-H(12,17) bond length is 0.98 Å. The C(16)-H(15) bond length is 0.98 Å. The C(16)-H(16) bond length is 0.98 Å. In the fifty-eighth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one S(3) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.42 Å. The C(17)-S(3) bond length is 1.78 Å. In the fifty-ninth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one S(4) atom. The C(18)-S(4) bond length is 1.78 Å. In the sixtieth C site, C(22) is bonded in a single-bond geometry to one C(17), one C(21), and one H(19) atom. The C(22)-H(19) bond length is 0.95 Å. In the sixty-first C site, C(23) is bonded in a distorted water-like geometry to one C(24); two equivalent H(20,21); and one S(4) atom. The C(23)-C(24) bond length is 1.57 Å. Both C(23)-H(20,21) bond lengths are 0.99 Å. The C(23)-S(4) bond length is 1.86 Å. In the sixty-second C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.39 Å. In the sixty-third C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(2), and one H(22) atom. The C(25)-N(2) bond length is 1.39 Å. The C(25)-H(22) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(25), and one C(26) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Fe(2), one C(41), and one C(42) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(2), one C(57), and one C(58) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(65) atom. In the sixth N site, N(6) is bonded in a distorted linear geometry to one Fe(2) and one C(66) atom. There are fifty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12,17) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(20,21) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(26,34) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(30) atom. In the twenty-second H site, H(28,32,33) is bonded in a single-bond geometry to one C(30) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(31) atom. In the twenty-sixth H site, H(35) is bonded in a single-bond geometry to one C(36) atom. In the twenty-seventh H site, H(36) is bonded in a single-bond geometry to one C(38) atom. In the twenty-eighth H site, H(37) is bonded in a single-bond geometry to one C(39) atom. In the twenty-ninth H site, H(38) is bonded in a single-bond geometry to one C(39) atom. In the thirtieth H site, H(39) is bonded in a single-bond geometry to one C(41) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(42) atom. In the thirty-second H site, H(41) is bonded in a single-bond geometry to one C(43) atom. In the thirty-third H site, H(42) is bonded in a single-bond geometry to one C(44) atom. In the thirty-fourth H site, H(43,51) is bonded in a single-bond geometry to one C(46) atom. In the thirty-fifth H site, H(44) is bonded in a single-bond geometry to one C(46) atom. In the thirty-sixth H site, H(45) is bonded in a single-bond geometry to one C(46) atom. In the thirty-seventh H site, H(46,47) is bonded in a single-bond geometry to one C(47) atom. In the thirty-eighth H site, H(48,50) is bonded in a single-bond geometry to one C(47) atom. In the thirty-ninth H site, H(49) is bonded in a single-bond geometry to one C(48) atom. In the fortieth H site, H(52) is bonded in a single-bond geometry to one C(52) atom. In the forty-first H site, H(53) is bonded in a single-bond geometry to one C(54) atom. In the forty-second H site, H(54,55) is bonded in a single-bond geometry to one C(55) atom. In the forty-third H site, H(56) is bonded in a single-bond geometry to one C(57) atom. In the forty-fourth H site, H(57) is bonded in a single-bond geometry to one C(58) atom. In the forty-fifth H site, H(59) is bonded in a single-bond geometry to one C(60) atom. In the forty-sixth H site, H(60,62) is bonded in a single-bond geometry to one C(62) atom. In the forty-seventh H site, H(61) is bonded in a single-bond geometry to one C(62) atom. In the forty-eighth H site, H(63) is bonded in a single-bond geometry to one C(63) atom. In the forty-ninth H site, H(64) is bonded in a single-bond geometry to one C(63) atom. In the fiftieth H site, H(65) is bonded in a single-bond geometry to one C(63) atom. In the fifty-first H site, H(66,67,68) is bonded in a single-bond geometry to one C(64) atom. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(51) atom. In the second S site, S(2) is bonded in a water-like geometry to one C(2) and one C(7) atom. In the third S site, S(3) is bonded in a water-like geometry to one C(17) and one C(3) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one C(18) and one C(23) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one C(19) and one C(33) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one C(34) and one C(39) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one C(35) and one C(49) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one C(50) and one C(55) atom. In the ninth S site, S(9) is bonded in a single-bond geometry to one C(65) atom. In the tenth S site, S(10) is bonded in a single-bond geometry to one C(66) atom. Linkers: 8 CC(C)(C)c1cc2c(SCc3cccnc3)c(c1)Sc1cc(C(C)(C)C)cc(c1SCc1cccnc1)Sc1cc(C(C)(C)C)cc(c1SCc1cccnc1)Sc1cc(C(C)(C)C)cc(c1SCc1cccnc1)S2. Metal clusters: 8 [Fe]. The MOF has largest included sphere 5.75 A, density 1.16 g/cm3, surface area 5194.43 m2/g, accessible volume 0.30 cm3/g

HUJGEA_clean

Cu2C23H11O9 crystallizes in the tetragonal P4_2/nnm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Cu(1)-O(3) bond lengths are 1.96 Å. Both Cu(1)-O(4) bond lengths are 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.94 Å. Both Cu(2)-O(2) bond lengths are 1.98 Å. There are thirteen inequivalent C sites. In the first C site, C(11) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(10) atoms. The C(11)-C(11) bond length is 1.48 Å. Both C(11)-C(10) bond lengths are 1.40 Å. In the second C site, C(12) is bonded in a distorted single-bond geometry to two equivalent C(9) and one O(5) atom. Both C(12)-C(9) bond lengths are 1.38 Å. The C(12)-O(5) bond length is 1.40 Å. In the third C site, C(13) is bonded in a tetrahedral geometry to one H(6), two equivalent H(5), and one O(5) atom. The C(13)-H(6) bond length is 0.98 Å. Both C(13)-H(5) bond lengths are 0.98 Å. The C(13)-O(5) bond length is 1.42 Å. In the fourth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the seventh C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.50 Å. In the eighth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.95 Å. In the ninth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.49 Å. In the tenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the eleventh C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. In the twelfth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(4) atom. The C(9)-C(10) bond length is 1.37 Å. In the thirteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-H(4) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(13) atom. Linkers: 6 COc1c(-c2cc(C([O])=O)cc(C([O])=O)c2)cc(-c2cc(-c3cc(C([O])=O)cc(C([O])=O)c3)c(OC)c(-c3cc(C([O])=O)cc(C([O])=O)c3)c2)cc1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: urj. The MOF has largest included sphere 12.54 A, density 0.82 g/cm3, surface area 3792.74 m2/g, accessible volume 0.80 cm3/g

RUPTED_clean

Cu3C10H6I2(NO)4 crystallizes in the orthorhombic Pbcn space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(3), one I(1), and two equivalent I(2) atoms. The Cu(1)-N(3) bond length is 2.09 Å. The Cu(1)-I(1) bond length is 2.65 Å. Both Cu(1)-I(2) bond lengths are 2.66 Å. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one N(1), one I(2), and two equivalent I(1) atoms. The Cu(2)-N(1) bond length is 2.08 Å. The Cu(2)-I(2) bond length is 2.70 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Cu(2)-I(1) bond length. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one N(2), one N(4), one O(1), and one O(4) atom. The Cu(3)-N(2) bond length is 1.99 Å. The Cu(3)-N(4) bond length is 1.98 Å. The Cu(3)-O(1) bond length is 1.94 Å. The Cu(3)-O(4) bond length is 1.96 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.21 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(3) atom. The C(5)-N(2) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-O(3) bond length is 1.21 Å. The C(6)-O(4) bond length is 1.29 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(4) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-N(4) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(3), and one H(4) atom. The C(8)-N(3) bond length is 1.33 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(3) bond length is 1.35 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(4), and one H(6) atom. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(3), one C(2), and one C(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(3), one C(10), and one C(7) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(6) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(6) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 16 [O]C(=O)c1cnccn1. Metal clusters: 24 [Cu]. The MOF has largest included sphere 4.59 A, density 2.43 g/cm3, surface area 2627.61 m2/g, accessible volume 0.20 cm3/g

XOTXUB_clean

MnC16H14(NO)4(CH2)4(CH)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, sixteen 02329_fluka molecules, and four MnC16H14(NO)4 clusters. In each MnC16H14(NO)4 cluster, Mn(1) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), one O(2), and one O(3) atom. The Mn(1)-N(2) bond length is 2.26 Å. The Mn(1)-N(3) bond length is 2.25 Å. The Mn(1)-O(2) bond length is 2.19 Å. The Mn(1)-O(3) bond length is 2.20 Å. There are sixteen inequivalent C sites. In the first C site, C(20) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(9) atom. The C(20)-C(2) bond length is 1.36 Å. The C(20)-C(5) bond length is 1.37 Å. The C(20)-C(9) bond length is 1.49 Å. In the second C site, C(22) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(5) atom. The C(22)-N(1) bond length is 1.34 Å. The C(22)-N(3) bond length is 1.31 Å. The C(22)-H(5) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(20) and one H(20) atom. The C(2)-H(20) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(3)-O(3) bond length is 1.28 Å. The C(3)-O(4) bond length is 1.24 Å. In the fifth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.27 Å. In the sixth C site, C(5) is bonded in a distorted single-bond geometry to one C(20) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the seventh C site, C(6) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one H(23) atom. The C(6)-C(16) bond length is 1.35 Å. The C(6)-N(3) bond length is 1.37 Å. The C(6)-H(23) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(13) and one H(16) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-H(16) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(20), one N(1), one H(17), and one H(7) atom. The C(9)-N(1) bond length is 1.46 Å. The C(9)-H(17) bond length is 0.97 Å. The C(9)-H(7) bond length is 0.97 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(13); one N(4); and two equivalent H(1,8) atoms. The C(10)-C(13) bond length is 1.52 Å. The C(10)-N(4) bond length is 1.46 Å. Both C(10)-H(1,8) bond lengths are 0.97 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(8) atom. The C(13)-C(19) bond length is 1.37 Å. In the twelfth C site, C(14) is bonded in a 3-coordinate geometry to one C(18), one N(4), and one H(4) atom. The C(14)-C(18) bond length is 1.36 Å. The C(14)-N(4) bond length is 1.37 Å. The C(14)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(6), one N(1), and one H(22) atom. The C(16)-N(1) bond length is 1.37 Å. The C(16)-H(22) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one N(2), one N(4), and one H(9) atom. The C(17)-N(2) bond length is 1.32 Å. The C(17)-N(4) bond length is 1.34 Å. The C(17)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(14), one N(2), and one H(3) atom. The C(18)-N(2) bond length is 1.38 Å. The C(18)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(13) and one H(15) atom. The C(19)-H(15) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(16), one C(22), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mn(1), one C(17), and one C(18) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(22), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(17) atom. There are thirteen inequivalent H sites. In the first H site, H(1,8) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(2) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(3) atom. Linkers: 9 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1 ,2 [N]=C[N]Cc1ccc(Cn2ccnc2)cc1 ,4 [O]C(=O)[C@H]1CC[C@@H](C([O])=O)CC1. Metal clusters: 4 O=[C]O[Mn]O[C]=O. The MOF has largest included sphere 4.28 A, density 1.22 g/cm3, surface area 5468.78 m2/g, accessible volume 0.32 cm3/g

PIGHIX01_clean

Cu3C37H21(N3O4)2(CH)11 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-four 02329_fluka molecules and four Cu3C37H21(N3O4)2 clusters. In each Cu3C37H21(N3O4)2 cluster, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), one O(2), one O(3), one O(5), and one O(7) atom. The Cu(2)-N(3) bond length is 2.00 Å. The Cu(2)-N(4) bond length is 2.01 Å. The Cu(2)-O(2) bond length is 1.93 Å. The Cu(2)-O(3) bond length is 2.64 Å. The Cu(2)-O(5) bond length is 1.94 Å. The Cu(2)-O(7) bond length is 2.59 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one N(5), one N(6), one O(6), and one O(7) atom. The Cu(3)-N(5) bond length is 2.02 Å. The Cu(3)-N(6) bond length is 2.00 Å. The Cu(3)-O(6) bond length is 1.93 Å. The Cu(3)-O(7) bond length is 1.95 Å. There are thirty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.94 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(5) atom. The C(4)-C(11) bond length is 1.44 Å. The C(4)-C(3) bond length is 1.40 Å. The C(4)-C(5) bond length is 1.41 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-N(1) bond length is 1.37 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-N(2) bond length is 1.36 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.42 Å. The C(7)-C(8) bond length is 1.40 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.94 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(6) atom. The C(10)-N(2) bond length is 1.32 Å. The C(10)-H(6) bond length is 0.94 Å. In the ninth C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-H(3) bond length is 0.94 Å. In the tenth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.94 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-H(11) bond length is 0.94 Å. In the twelfth C site, C(11) is bonded in a distorted single-bond geometry to one C(4) and one H(7) atom. The C(11)-H(7) bond length is 0.94 Å. In the thirteenth C site, C(12) is bonded in a single-bond geometry to one C(7) and one H(8) atom. The C(12)-H(8) bond length is 0.94 Å. In the fourteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(13)-N(3) bond length is 1.32 Å. The C(13)-H(9) bond length is 0.94 Å. In the fifteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one N(3) atom. The C(17)-C(16) bond length is 1.41 Å. The C(17)-C(18) bond length is 1.43 Å. The C(17)-N(3) bond length is 1.36 Å. In the sixteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(4) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-N(4) bond length is 1.36 Å. In the seventeenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(14) atom. The C(22)-N(4) bond length is 1.33 Å. The C(22)-H(14) bond length is 0.94 Å. In the eighteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(24) bond length is 1.44 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(20)-H(12) bond length is 0.94 Å. In the twentieth C site, C(23) is bonded in a distorted single-bond geometry to one C(16) and one H(15) atom. The C(23)-C(16) bond length is 1.43 Å. The C(23)-H(15) bond length is 0.94 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(19) and one H(16) atom. The C(24)-H(16) bond length is 0.94 Å. In the twenty-second C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(5), and one H(17) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-N(5) bond length is 1.32 Å. The C(25)-H(17) bond length is 0.94 Å. In the twenty-third C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(18) atom. The C(26)-H(18) bond length is 0.94 Å. In the twenty-fourth C site, C(27) is bonded in a single-bond geometry to one C(28) and one H(19) atom. The C(27)-C(28) bond length is 1.40 Å. The C(27)-H(19) bond length is 0.94 Å. In the twenty-fifth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(35) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(35) bond length is 1.43 Å. In the twenty-sixth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one C(30), and one N(5) atom. The C(29)-C(30) bond length is 1.43 Å. The C(29)-N(5) bond length is 1.35 Å. In the twenty-seventh C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one N(6) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-N(6) bond length is 1.36 Å. In the twenty-eighth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(37)-O(1) bond length is 1.25 Å. The C(37)-O(2) bond length is 1.26 Å. In the twenty-ninth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(36) bond length is 1.43 Å. In the thirtieth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(20) atom. The C(32)-H(20) bond length is 0.94 Å. In the thirty-first C site, C(40) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(40)-O(3) bond length is 1.29 Å. The C(40)-O(4) bond length is 1.24 Å. In the thirty-second C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(22) atom. The C(34)-N(6) bond length is 1.32 Å. The C(34)-H(22) bond length is 0.94 Å. In the thirty-third C site, C(35) is bonded in a single-bond geometry to one C(28) and one H(23) atom. The C(35)-H(23) bond length is 0.94 Å. In the thirty-fourth C site, C(36) is bonded in a distorted single-bond geometry to one C(31) and one H(24) atom. The C(36)-H(24) bond length is 0.94 Å. In the thirty-fifth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(43)-O(5) bond length is 1.26 Å. The C(43)-O(6) bond length is 1.26 Å. In the thirty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(46)-O(7) bond length is 1.28 Å. The C(46)-O(8) bond length is 1.24 Å. In the thirty-seventh C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(23) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(13), and one C(17) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(18), and one C(22) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(25), and one C(29) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(3), one C(30), and one C(34) atom. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the eighth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the twelfth H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the thirteenth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventeenth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the eighteenth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the nineteenth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the twentieth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the twenty-first H site, H(14) is bonded in a single-bond geometry to one C(22) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(37) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(37) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Cu(2), and one C(40) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(40) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(43) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(3) and one C(43) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(2), one Cu(3), and one C(46) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(46) atom. Linkers: 1 [O]C(=O)/C=C/C=C/[C]=O ,7 [O]C(=O)/C=C/C=C/C([O])=O ,2 c1cnc2c(c1)ccc1cccnc12. Metal clusters: 4 O=[C]O[Cu]O[C]O[Cu]O[C]O[Cu]O[C]=O. RCSR code: dia. The MOF has largest included sphere 4.26 A, density 1.27 g/cm3, surface area 4395.53 m2/g, accessible volume 0.35 cm3/g

EWASIG_clean

EuH7(C2O)8 crystallizes in the triclinic P-1 space group. Eu(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Eu(1)-O(1) bond length is 2.57 Å. The Eu(1)-O(2) bond length is 2.40 Å. The Eu(1)-O(3) bond length is 2.37 Å. The Eu(1)-O(4) bond length is 2.32 Å. The Eu(1)-O(5) bond length is 2.31 Å. The Eu(1)-O(6) bond length is 2.39 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(7) atom. The C(1)-C(1) bond length is 1.49 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(12), and one H(2) atom. The C(2)-C(12) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(3)-C(5) bond length is 1.51 Å. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(12), one O(3), and one O(4) atom. The C(4)-C(12) bond length is 1.50 Å. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(8), and one C(9) atom. The C(5)-C(8) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(3) atom. The C(6)-C(12) bond length is 1.39 Å. The C(6)-C(15) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(1), one C(15), and one H(4) atom. The C(7)-C(15) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(14), one C(5), and one H(5) atom. The C(8)-C(14) bond length is 1.39 Å. The C(8)-H(5) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(13), one C(5), and one H(6) atom. The C(9)-C(13) bond length is 1.40 Å. The C(9)-H(6) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(10)-C(14) bond length is 1.50 Å. The C(10)-O(5) bond length is 1.26 Å. The C(10)-O(6) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(13), one C(14), and one H(7) atom. The C(11)-C(13) bond length is 1.40 Å. The C(11)-C(14) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(9) atom. The C(13)-C(13) bond length is 1.48 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(6), and one C(7) atom. The C(15)-C(16) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.32 Å. The C(16)-O(8) bond length is 1.21 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. The H(1)-O(7) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Eu(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(16) and one H(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(16) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1 ,1 [O]C(=O)c1cc(C(=O)O)cc(-c2cc(C([O])=O)cc(C(=O)O)c2)c1. Metal clusters: 1 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: fsc. The MOF has largest included sphere 6.46 A, density 1.00 g/cm3, surface area 3305.18 m2/g, accessible volume 0.62 cm3/g

NAPZUB_clean

CdC9H6O4 crystallizes in the orthorhombic Pna2_1 space group. Cd(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted corner-sharing CdO5 square pyramids. The Cd(1)-O(1) bond length is 2.22 Å. The Cd(1)-O(2) bond length is 2.19 Å. The Cd(1)-O(3) bond length is 2.23 Å. There is one shorter (2.32 Å) and one longer (2.54 Å) Cd(1)-O(4) bond length. There are nine inequivalent C sites. In the first C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(2) bond length is 0.93 Å. In the second C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.50 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-C(2) bond length is 1.40 Å. The C(7)-H(3) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(4,5,6) atoms. All C(8)-H(4,5,6) bond lengths are 0.96 Å. In the fifth C site, C(9) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(9)-C(4) bond length is 1.49 Å. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.26 Å. In the sixth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.29 Å. In the seventh C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. In the eighth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the ninth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4,5,6) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(9) atom. In the fourth O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(9) atom. Linkers: 4 Cc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Cd]. RCSR code: pts. The MOF has largest included sphere 4.37 A, density 1.55 g/cm3, surface area 3629.99 m2/g, accessible volume 0.35 cm3/g

AKOHEO_clean

Mo12Fe3P8(HO26)2 crystallizes in the monoclinic P2_1/c space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(14), one O(15), one O(2), one O(4), and one O(8) atom to form distorted MoO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(1)-O(14) bond length is 2.29 Å. The Mo(1)-O(15) bond length is 2.11 Å. The Mo(1)-O(2) bond length is 1.94 Å. The Mo(1)-O(4) bond length is 1.98 Å. The Mo(1)-O(8) bond length is 2.03 Å. In the second Mo site, Mo(2) is bonded to one O(12), one O(14), one O(15), one O(3), and one O(5) atom to form distorted MoO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(2)-O(12) bond length is 2.08 Å. The Mo(2)-O(14) bond length is 2.23 Å. The Mo(2)-O(15) bond length is 2.13 Å. The Mo(2)-O(3) bond length is 1.97 Å. The Mo(2)-O(5) bond length is 1.93 Å. In the third Mo site, Mo(3) is bonded to one O(11), one O(2), one O(23), one O(4), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(3)-O(11) bond length is 2.27 Å. The Mo(3)-O(2) bond length is 1.93 Å. The Mo(3)-O(23) bond length is 2.06 Å. The Mo(3)-O(4) bond length is 1.97 Å. The Mo(3)-O(9) bond length is 2.11 Å. In the fourth Mo site, Mo(4) is bonded to one O(11), one O(16), one O(22), one O(7), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(3)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 45°. The Mo(4)-O(11) bond length is 2.28 Å. The Mo(4)-O(16) bond length is 1.94 Å. The Mo(4)-O(22) bond length is 2.07 Å. The Mo(4)-O(7) bond length is 1.97 Å. The Mo(4)-O(9) bond length is 2.12 Å. In the fifth Mo site, Mo(5) is bonded to one O(13), one O(16), one O(19), one O(6), and one O(7) atom to form distorted MoO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(4)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(5)-O(13) bond length is 2.30 Å. The Mo(5)-O(16) bond length is 1.94 Å. The Mo(5)-O(19) bond length is 2.12 Å. The Mo(5)-O(6) bond length is 2.03 Å. The Mo(5)-O(7) bond length is 1.99 Å. In the sixth Mo site, Mo(6) is bonded to one O(13), one O(18), one O(19), one O(3), and one O(5) atom to form distorted MoO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(6)-O(13) bond length is 2.30 Å. The Mo(6)-O(18) bond length is 2.04 Å. The Mo(6)-O(19) bond length is 2.09 Å. The Mo(6)-O(3) bond length is 1.98 Å. The Mo(6)-O(5) bond length is 1.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(20), one O(21), one O(25), and one O(26) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.18 Å. The Fe(1)-O(10) bond length is 2.32 Å. The Fe(1)-O(20) bond length is 2.15 Å. The Fe(1)-O(21) bond length is 2.07 Å. The Fe(1)-O(25) bond length is 2.13 Å. The Fe(1)-O(26) bond length is 2.23 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O5 square pyramids, corners with two equivalent Mo(2)O5 square pyramids, corners with two equivalent Mo(3)O5 square pyramids, corners with two equivalent Mo(4)O5 square pyramids, corners with two equivalent Mo(5)O5 square pyramids, and corners with two equivalent Mo(6)O5 square pyramids. Both Fe(2)-O(3) bond lengths are 2.21 Å. Both Fe(2)-O(4) bond lengths are 2.16 Å. Both Fe(2)-O(7) bond lengths are 2.20 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(17), one O(18), one O(20), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 52°. The P(1)-O(17) bond length is 1.54 Å. The P(1)-O(18) bond length is 1.55 Å. The P(1)-O(20) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(22), one O(23), one O(24), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Mo(3)O5 square pyramid, and a cornercorner with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 39°. The P(2)-O(22) bond length is 1.53 Å. The P(2)-O(23) bond length is 1.55 Å. The P(2)-O(24) bond length is 1.58 Å. The P(2)-O(25) bond length is 1.49 Å. In the third P site, P(3) is bonded to one O(1), one O(11), one O(13), and one O(14) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The P(3)-O(1) bond length is 1.51 Å. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(14) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(21), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Mo(1)O5 square pyramid, and a cornercorner with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 34°. The P(4)-O(10) bond length is 1.57 Å. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(21) bond length is 1.49 Å. The P(4)-O(8) bond length is 1.54 Å. H(1) is bonded in a single-bond geometry to one O(26) atom. The H(1)-O(26) bond length is 0.82 Å. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mo(1) and one Mo(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(6), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Fe(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mo(2) and one Mo(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(5) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(5), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mo(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(5), one Mo(6), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one Mo(4) and one Mo(5) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Mo(6) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mo(5) and one Mo(6) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Mo(4) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Mo(3) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a water-like geometry to one Fe(1) and one H(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 6 [Fe] ,24 [Mo]. The MOF has largest included sphere 5.56 A, density 2.38 g/cm3, surface area 1742.66 m2/g, accessible volume 0.17 cm3/g

FORPOS_clean

Ce2C13H5(NO4)2CH crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Ce2C13H5(NO4)2 framework. In the Ce2C13H5(NO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(3), one O(6), and one O(8) atom. The Ce(1)-N(1) bond length is 2.62 Å. The Ce(1)-O(1) bond length is 2.49 Å. The Ce(1)-O(3) bond length is 2.49 Å. The Ce(1)-O(6) bond length is 2.57 Å. The Ce(1)-O(8) bond length is 2.48 Å. In the second Ce site, Ce(2) is bonded in a 5-coordinate geometry to one N(2), one O(2), one O(4), one O(5), and one O(7) atom. The Ce(2)-N(2) bond length is 2.65 Å. The Ce(2)-O(2) bond length is 2.43 Å. The Ce(2)-O(4) bond length is 2.48 Å. The Ce(2)-O(5) bond length is 2.56 Å. The Ce(2)-O(7) bond length is 2.53 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-N(1) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.46 Å. The C(6)-N(1) bond length is 1.33 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.28 Å. The C(7)-O(4) bond length is 1.24 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(8)-C(9) bond length is 1.47 Å. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.26 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-N(2) bond length is 1.35 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(5) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(6) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(6) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one N(2) atom. The C(13)-N(2) bond length is 1.30 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(14)-O(7) bond length is 1.25 Å. The C(14)-O(8) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ce(1), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ce(2), one C(13), and one C(9) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ce(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ce(2) and one C(1) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(2) and one C(14) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Ce(1) and one C(14) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Ce(1) and one C(7) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Ce(2) and one C(7) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to one Ce(2) and one C(8) atom. In the eighth O site, O(6) is bonded in a distorted single-bond geometry to one Ce(1) and one C(8) atom. Linkers: 16 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 16 [Ce]. The MOF has largest included sphere 9.45 A, density 1.04 g/cm3, surface area 3179.99 m2/g, accessible volume 0.65 cm3/g

OBAFOP_clean

TbCu4C18H12I4(NO2)3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Tb(1)-O(1) bond length is 2.29 Å. The Tb(1)-O(2) bond length is 2.37 Å. The Tb(1)-O(3) bond length is 2.33 Å. The Tb(1)-O(4) bond length is 2.35 Å. The Tb(1)-O(5) bond length is 2.68 Å. The Tb(1)-O(6) bond length is 2.42 Å. The Tb(1)-O(7) bond length is 2.41 Å. In the second Tb site, Tb(2) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(12), one O(14), one O(16), one O(17), and one O(18) atom. The Tb(2)-O(10) bond length is 2.35 Å. The Tb(2)-O(12) bond length is 2.34 Å. The Tb(2)-O(14) bond length is 2.38 Å. The Tb(2)-O(16) bond length is 2.40 Å. The Tb(2)-O(17) bond length is 2.30 Å. The Tb(2)-O(18) bond length is 2.34 Å. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(15), one O(5), one O(7), one O(8), and one O(9) atom. The Tb(3)-O(11) bond length is 2.37 Å. The Tb(3)-O(13) bond length is 2.34 Å. The Tb(3)-O(15) bond length is 2.27 Å. The Tb(3)-O(5) bond length is 2.45 Å. The Tb(3)-O(7) bond length is 2.75 Å. The Tb(3)-O(8) bond length is 2.41 Å. The Tb(3)-O(9) bond length is 2.34 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), one I(2), and one I(4) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-I(1) bond length is 2.69 Å. The Cu(1)-I(2) bond length is 2.72 Å. The Cu(1)-I(4) bond length is 2.73 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(5), one I(1), one I(3), and one I(4) atom. The Cu(2)-N(5) bond length is 2.00 Å. The Cu(2)-I(1) bond length is 2.60 Å. The Cu(2)-I(3) bond length is 2.67 Å. The Cu(2)-I(4) bond length is 2.78 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one N(9), one I(1), one I(2), and one I(3) atom. The Cu(3)-N(9) bond length is 2.01 Å. The Cu(3)-I(1) bond length is 2.73 Å. The Cu(3)-I(2) bond length is 2.70 Å. The Cu(3)-I(3) bond length is 2.74 Å. In the fourth Cu site, Cu(4) is bonded to one I(2), one I(3), one I(4), and one I(5) atom to form distorted corner-sharing CuI4 tetrahedra. The Cu(4)-I(2) bond length is 2.73 Å. The Cu(4)-I(3) bond length is 2.63 Å. The Cu(4)-I(4) bond length is 2.67 Å. The Cu(4)-I(5) bond length is 2.64 Å. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one N(3), one I(5), one I(6), and one I(8) atom. The Cu(5)-N(3) bond length is 2.02 Å. The Cu(5)-I(5) bond length is 2.68 Å. The Cu(5)-I(6) bond length is 2.78 Å. The Cu(5)-I(8) bond length is 2.69 Å. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one N(8), one I(5), one I(6), and one I(7) atom. The Cu(6)-N(8) bond length is 2.01 Å. The Cu(6)-I(5) bond length is 2.73 Å. The Cu(6)-I(6) bond length is 2.62 Å. The Cu(6)-I(7) bond length is 2.79 Å. In the seventh Cu site, Cu(7) is bonded in a distorted single-bond geometry to one N(2), one I(6), one I(7), and one I(8) atom. The Cu(7)-N(2) bond length is 2.02 Å. The Cu(7)-I(6) bond length is 2.64 Å. The Cu(7)-I(7) bond length is 2.77 Å. The Cu(7)-I(8) bond length is 2.69 Å. In the eighth Cu site, Cu(8) is bonded to one I(5), one I(7), one I(8), and one I(9) atom to form distorted corner-sharing CuI4 tetrahedra. The Cu(8)-I(5) bond length is 2.73 Å. The Cu(8)-I(7) bond length is 2.61 Å. The Cu(8)-I(8) bond length is 2.61 Å. The Cu(8)-I(9) bond length is 2.70 Å. In the ninth Cu site, Cu(9) is bonded in a distorted single-bond geometry to one N(6), one I(10), one I(12), and one I(9) atom. The Cu(9)-N(6) bond length is 2.03 Å. The Cu(9)-I(10) bond length is 2.66 Å. The Cu(9)-I(12) bond length is 2.74 Å. The Cu(9)-I(9) bond length is 2.72 Å. In the tenth Cu site, Cu(10) is bonded in a distorted single-bond geometry to one N(4), one I(10), one I(11), and one I(9) atom. The Cu(10)-N(4) bond length is 2.03 Å. The Cu(10)-I(10) bond length is 2.73 Å. The Cu(10)-I(11) bond length is 2.72 Å. The Cu(10)-I(9) bond length is 2.68 Å. In the eleventh Cu site, Cu(11) is bonded in a distorted single-bond geometry to one N(7), one I(10), one I(11), and one I(12) atom. The Cu(11)-N(7) bond length is 2.05 Å. The Cu(11)-I(10) bond length is 2.64 Å. The Cu(11)-I(11) bond length is 2.68 Å. The Cu(11)-I(12) bond length is 2.75 Å. In the twelfth Cu site, Cu(12) is bonded to one I(11), one I(12), one I(2), and one I(9) atom to form distorted corner-sharing CuI4 tetrahedra. The Cu(12)-I(11) bond length is 2.63 Å. The Cu(12)-I(12) bond length is 2.63 Å. The Cu(12)-I(2) bond length is 2.71 Å. The Cu(12)-I(9) bond length is 2.74 Å. There are fifty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(5) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(6) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(11)-N(2) bond length is 1.35 Å. The C(11)-H(8) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one H(9) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13), one C(15), and one H(10) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.51 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(11) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(11) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one H(12) atom. The C(17)-N(3) bond length is 1.35 Å. The C(17)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.28 Å. The C(18)-O(6) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(4), and one H(13) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(4) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(14) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(24) bond length is 1.51 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(15) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(15) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one N(4), and one H(16) atom. The C(23)-N(4) bond length is 1.35 Å. The C(23)-H(16) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(7), and one O(8) atom. The C(24)-O(7) bond length is 1.28 Å. The C(24)-O(8) bond length is 1.24 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(5), and one H(17) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-N(5) bond length is 1.34 Å. The C(25)-H(17) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(18) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-H(18) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(30) bond length is 1.51 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(19) atom. The C(28)-H(19) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20) atom. The C(29)-N(5) bond length is 1.36 Å. The C(29)-H(20) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(10), and one O(9) atom. The C(30)-O(10) bond length is 1.25 Å. The C(30)-O(9) bond length is 1.27 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(32), one N(6), and one H(21) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-N(6) bond length is 1.35 Å. The C(31)-H(21) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31), one C(33), and one H(22) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-H(22) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(36) bond length is 1.51 Å. In the thirty-fourth C site, C(34) is bonded in a single-bond geometry to one C(33), one C(35), and one H(23) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(23) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a 3-coordinate geometry to one C(34), one N(6), and one H(24) atom. The C(35)-N(6) bond length is 1.35 Å. The C(35)-H(24) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(11), and one O(12) atom. The C(36)-O(11) bond length is 1.25 Å. The C(36)-O(12) bond length is 1.26 Å. In the thirty-seventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(25) atom. The C(37)-N(7) bond length is 1.36 Å. The C(37)-H(25) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(26) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-H(26) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(42) bond length is 1.51 Å. In the fortieth C site, C(40) is bonded in a single-bond geometry to one C(39), one C(41), and one H(27) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(27) bond length is 0.95 Å. In the forty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(40), one N(7), and one H(28) atom. The C(41)-N(7) bond length is 1.34 Å. The C(41)-H(28) bond length is 0.95 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(13), and one O(14) atom. The C(42)-O(13) bond length is 1.27 Å. The C(42)-O(14) bond length is 1.25 Å. In the forty-third C site, C(43) is bonded in a 3-coordinate geometry to one C(44), one N(8), and one H(29) atom. The C(43)-C(44) bond length is 1.37 Å. The C(43)-N(8) bond length is 1.34 Å. The C(43)-H(29) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one H(30) atom. The C(44)-C(45) bond length is 1.38 Å. The C(44)-H(30) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-C(48) bond length is 1.51 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(31) atom. The C(46)-H(31) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(32) atom. The C(47)-N(8) bond length is 1.35 Å. The C(47)-H(32) bond length is 0.95 Å. In the forty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(15), and one O(16) atom. The C(48)-O(15) bond length is 1.27 Å. The C(48)-O(16) bond length is 1.24 Å. In the forty-ninth C site, C(49) is bonded in a distorted trigonal planar geometry to one C(50), one N(9), and one H(33) atom. The C(49)-C(50) bond length is 1.39 Å. The C(49)-N(9) bond length is 1.34 Å. The C(49)-H(33) bond length is 0.95 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(49), one C(51), and one H(34) atom. The C(50)-C(51) bond length is 1.38 Å. The C(50)-H(34) bond length is 0.95 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(54) atom. The C(51)-C(52) bond length is 1.38 Å. The C(51)-C(54) bond length is 1.52 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51), one C(53), and one H(35) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-H(35) bond length is 0.95 Å. In the fifty-third C site, C(53) is bonded in a distorted trigonal planar geometry to one C(52), one N(9), and one H(36) atom. The C(53)-N(9) bond length is 1.34 Å. The C(53)-H(36) bond length is 0.95 Å. In the fifty-fourth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(17), and one O(18) atom. The C(54)-O(17) bond length is 1.25 Å. The C(54)-O(18) bond length is 1.26 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(7), one C(11), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(5), one C(13), and one C(17) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(10), one C(19), and one C(23) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(2), one C(25), and one C(29) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(9), one C(31), and one C(35) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(11), one C(37), and one C(41) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(6), one C(43), and one C(47) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(3), one C(49), and one C(53) atom. There are thirty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(29) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(34) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(35) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(37) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(38) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(40) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(41) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(43) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(44) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(46) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(47) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(49) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(50) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(52) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(53) atom. There are eighteen inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(30) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(30) atom. In the third O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Tb(3) and one C(36) atom. In the fourth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(36) atom. In the fifth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(42) atom. In the sixth O site, O(14) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(42) atom. In the seventh O site, O(15) is bonded in a distorted linear geometry to one Tb(3) and one C(48) atom. In the eighth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Tb(2) and one C(48) atom. In the ninth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(54) atom. In the tenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(54) atom. In the eleventh O site, O(1) is bonded in a distorted linear geometry to one Tb(1) and one C(6) atom. In the twelfth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(6) atom. In the thirteenth O site, O(3) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(12) atom. In the fourteenth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(12) atom. In the fifteenth O site, O(5) is bonded in a distorted single-bond geometry to one Tb(1), one Tb(3), and one C(18) atom. In the sixteenth O site, O(6) is bonded in a distorted single-bond geometry to one Tb(1) and one C(18) atom. In the seventeenth O site, O(7) is bonded in a distorted single-bond geometry to one Tb(1), one Tb(3), and one C(24) atom. In the eighteenth O site, O(8) is bonded in a distorted single-bond geometry to one Tb(3) and one C(24) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(12), one Cu(3), and one Cu(4) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fifth I site, I(5) is bonded in a 4-coordinate geometry to one Cu(4), one Cu(5), one Cu(6), and one Cu(8) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Cu(5), one Cu(6), and one Cu(7) atom. In the seventh I site, I(7) is bonded in a 3-coordinate geometry to one Cu(6), one Cu(7), and one Cu(8) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Cu(5), one Cu(7), and one Cu(8) atom. In the ninth I site, I(9) is bonded in a 4-coordinate geometry to one Cu(10), one Cu(12), one Cu(8), and one Cu(9) atom. In the tenth I site, I(10) is bonded in a 3-coordinate geometry to one Cu(10), one Cu(11), and one Cu(9) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Cu(10), one Cu(11), and one Cu(12) atom. In the twelfth I site, I(12) is bonded in a 3-coordinate geometry to one Cu(11), one Cu(12), and one Cu(9) atom. Linkers: 36 [O]C(=O)c1ccncc1. Metal clusters: 12 [Tb] ,48 [Cu]. The MOF has largest included sphere 5.01 A, density 2.42 g/cm3, surface area 2256.66 m2/g, accessible volume 0.18 cm3/g

NORBUT_clean

BaZnH16(CO)10 crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Both Ba(1)-O(3) bond lengths are 2.91 Å. Both Ba(1)-O(4) bond lengths are 2.82 Å. There are two shorter (2.85 Å) and two longer (2.89 Å) Ba(1)-O(5) bond lengths. Zn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 2.01 Å. Both Zn(1)-O(3) bond lengths are 2.04 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.54 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.55 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a tetrahedral geometry to one C(4), one C(5), and two equivalent C(1) atoms. The C(3)-C(4) bond length is 1.52 Å. The C(3)-C(5) bond length is 1.54 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(3), one H(7), and two equivalent H(3) atoms. The C(4)-H(7) bond length is 0.96 Å. Both C(4)-H(3) bond lengths are 0.96 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(3), one H(8), and two equivalent H(4) atoms. The C(5)-H(8) bond length is 0.96 Å. Both C(5)-H(4) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a tetrahedral geometry to one C(7), one C(8), and two equivalent C(2) atoms. The C(6)-C(7) bond length is 1.52 Å. The C(6)-C(8) bond length is 1.54 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6); one H(9,10); and two equivalent H(5,6) atoms. The C(7)-H(9,10) bond length is 0.96 Å. Both C(7)-H(5,6) bond lengths are 0.96 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(6); one H(9,10); and two equivalent H(5,6) atoms. The C(8)-H(9,10) bond length is 0.96 Å. Both C(8)-H(5,6) bond lengths are 0.96 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.84 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(7) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Zn(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. Linkers: 18 CC(C)(C([O])=O)C([O])=O. Metal clusters: 18 [Ba] ,18 [Zn]. The MOF has largest included sphere 5.11 A, density 1.76 g/cm3, surface area 3598.30 m2/g, accessible volume 0.22 cm3/g

IGEXOH_clean

Zn(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.92 Å. The Zn(1)-O(2) bond length is 1.91 Å. The Zn(1)-O(3) bond length is 1.93 Å. The Zn(1)-O(4) bond length is 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.50 Å. The P(1)-O(8) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-O(1) bond length is 1.49 Å. The P(2)-O(3) bond length is 1.48 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(1) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 4 [Zn]. The MOF has largest included sphere 5.21 A, density 1.26 g/cm3, surface area 3565.67 m2/g, accessible volume 0.47 cm3/g

ATUZEW_clean

CuC15H3O8 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(4) bond lengths are 1.95 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(8) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(4) atom. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(1), one C(9), and one H(1) atom. The C(3)-C(9) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 5-coordinate geometry to one C(4), one C(6), one C(7), and two equivalent C(5) atoms. The C(4)-C(4) bond length is 1.80 Å. The C(4)-C(6) bond length is 1.66 Å. The C(4)-C(7) bond length is 1.39 Å. There is one shorter (1.38 Å) and one longer (1.60 Å) C(4)-C(5) bond length. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(7) and two equivalent C(4) atoms. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(6)-O(2) bond length is 1.24 Å. The C(6)-O(3) bond length is 1.01 Å. In the seventh C site, C(7) is bonded in a 5-coordinate geometry to one C(9), two equivalent C(4), and two equivalent C(5) atoms. The C(7)-C(9) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(3) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(6) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 9 [O]C(=O)[C@]12C34C15C31[C@@]5(C([O])=O)C35C6(C32[C@]46C([O])=O)[C@]15C([O])=O.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.56 A, density 0.97 g/cm3, surface area 3560.11 m2/g, accessible volume 0.67 cm3/g

ECODIK_clean

Cu2C12N2H8O5 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Cu2C12N2H8O5 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a see-saw-like geometry to one N(2), one O(1), one O(3), and one O(5) atom. The Cu(1)-N(2) bond length is 1.99 Å. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 2.21 Å. The Cu(1)-O(5) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded to one N(1), one O(2), one O(4), and two equivalent O(5) atoms to form edge-sharing CuNO4 square pyramids. The Cu(2)-N(1) bond length is 1.99 Å. The Cu(2)-O(2) bond length is 2.26 Å. The Cu(2)-O(4) bond length is 1.91 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Cu(2)-O(5) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.31 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.29 Å. The C(6)-O(2) bond length is 1.22 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.32 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6,7) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(6,7) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(6,7) atom. The C(10)-H(6,7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.23 Å. The C(12)-O(4) bond length is 1.28 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(7) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. Linkers: 8 [O]C(=O)c1ccncc1. Metal clusters: 2 [C]1O[Cu]2O[C]O[Cu](O1)O2.[C]1O[Cu]2O[C]O[Cu](O1)O2. The MOF has largest included sphere 4.80 A, density 1.20 g/cm3, surface area 3720.91 m2/g, accessible volume 0.42 cm3/g

IGAGUU_clean

(Cr3C24H12O13)3(Cu3C6N6H12Cl7)2(CH)24(C3NH4)6 is Indium-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, twelve 1-methylethenylamine molecules, six Cr3C24H12O13 clusters, and four Cu3C6N6H12Cl7 clusters. In each Cr3C24H12O13 cluster, there are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4) and four equivalent O(1) atoms to form corner-sharing CrO5 square pyramids. The Cr(1)-O(4) bond length is 1.85 Å. All Cr(1)-O(1) bond lengths are 1.84 Å. In the second Cr site, Cr(2) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. The Cr(2)-O(4) bond length is 1.90 Å. Both Cr(2)-O(2) bond lengths are 1.93 Å. Both Cr(2)-O(3) bond lengths are 1.85 Å. There are seven inequivalent C sites. In the first C site, C(10) is bonded in a distorted bent 150 degrees geometry to one C(11) and two equivalent O(3) atoms. The C(10)-C(11) bond length is 1.50 Å. Both C(10)-O(3) bond lengths are 1.29 Å. In the second C site, C(11) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. Both C(11)-C(9) bond lengths are 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(6) bond length is 1.38 Å. The C(3)-C(7) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(6)-H(6) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.24 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(9)-H(8) bond length is 0.95 Å. There are three inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(9) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cr(2) and one C(10) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cr(1) and two equivalent Cr(2) atoms. In each Cu3C6N6H12Cl7 cluster, Cu(1) is bonded to two equivalent N(1), one Cl(2), and two equivalent Cl(1) atoms to form distorted corner-sharing CuN2Cl3 trigonal bipyramids. Both Cu(1)-N(1) bond lengths are 2.07 Å. The Cu(1)-Cl(2) bond length is 2.49 Å. Both Cu(1)-Cl(1) bond lengths are 2.29 Å. C(1) is bonded in a single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.47 Å. N(1) is bonded in a distorted water-like geometry to one Cu(1), one C(1), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 0.92 Å. The N(1)-H(2) bond length is 0.92 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a trigonal planar geometry to three equivalent Cu(1) atoms. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Cu(1) atom. Linkers: 24 Nc1ccc(C([O])=O)cc1. Metal clusters: 18 [Cr] ,12 [Cu]. The MOF has largest included sphere 16.25 A, density 0.63 g/cm3, surface area 4146.91 m2/g, accessible volume 1.20 cm3/g

EBEGID_clean

Mo5MnC10H8(N5O6)2(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Mo5MnC10H8(N5O6)2 framework. In the Mo5MnC10H8(N5O6)2 framework, there are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(3), one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Mo(1)-N(3) bond length is 2.35 Å. The Mo(1)-O(1) bond length is 1.76 Å. The Mo(1)-O(2) bond length is 1.74 Å. The Mo(1)-O(4) bond length is 2.03 Å. There is one shorter (1.75 Å) and one longer (2.23 Å) Mo(1)-O(3) bond length. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(4), one O(4), one O(6), and two equivalent O(5) atoms. The Mo(2)-N(4) bond length is 2.40 Å. The Mo(2)-O(4) bond length is 1.83 Å. The Mo(2)-O(6) bond length is 2.01 Å. There is one shorter (1.78 Å) and one longer (2.13 Å) Mo(2)-O(5) bond length. In the third Mo site, Mo(3) is bonded in a water-like geometry to two equivalent O(6) atoms. Both Mo(3)-O(6) bond lengths are 1.81 Å. Mn(1) is bonded in an octahedral geometry to two equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. Both Mn(1)-N(2) bond lengths are 2.31 Å. Both Mn(1)-O(1) bond lengths are 2.14 Å. Both Mn(1)-O(2) bond lengths are 2.18 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(5) bond length is 1.37 Å. The C(1)-C(6) bond length is 1.47 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(2) atom. The C(2)-N(1) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(1) and one H(5) atom. The C(5)-H(5) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one N(5) atom. The C(6)-N(2) bond length is 1.33 Å. The C(6)-N(5) bond length is 1.35 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(1), one C(6), and one N(3) atom. The N(2)-N(3) bond length is 1.35 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mo(1), one N(2), and one N(4) atom. The N(3)-N(4) bond length is 1.31 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Mo(2), one N(3), and one N(5) atom. The N(4)-N(5) bond length is 1.32 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one C(6), one N(4), and one H(1) atom. The N(5)-H(1) bond length is 0.86 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Mo(2) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. Linkers: 8 c1cncc(-c2nnn[nH]2)c1. Metal clusters: 4 [Mn] ,20 [Mo]. The MOF has largest included sphere 4.46 A, density 2.58 g/cm3, surface area 2246.24 m2/g, accessible volume 0.10 cm3/g

NAFRUI_clean

Ga3(PO4)4 crystallizes in the cubic I-43m space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent O(2) atoms to form GaO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Ga(1)-O(2) bond lengths are 1.85 Å. In the second Ga site, Ga(2) is bonded to four equivalent O(1) atoms to form GaO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Ga(2)-O(1) bond lengths are 1.87 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra and corners with two equivalent Ga(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.48 Å. Both P(1)-O(1) bond lengths are 1.53 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 18 [Ga]. RCSR code: nju. The MOF has largest included sphere 10.69 A, density 1.23 g/cm3, surface area 2691.51 m2/g, accessible volume 0.57 cm3/g

GAYPED_clean

Co15C156H60(N3O13)4 crystallizes in the tetragonal P4/mbm space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted corner-sharing CoO5 tetrahedra. The Co(1)-O(1) bond length is 1.83 Å. The Co(1)-O(2) bond length is 2.46 Å. The Co(1)-O(3) bond length is 1.91 Å. The Co(1)-O(6) bond length is 1.96 Å. The Co(1)-O(7) bond length is 1.97 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Co(2)-N(1) bond lengths are 1.91 Å. Both Co(2)-N(2) bond lengths are 1.91 Å. In the third Co site, Co(3) is bonded to one O(7), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO5 square pyramids. The Co(3)-O(7) bond length is 2.08 Å. Both Co(3)-O(4) bond lengths are 2.01 Å. Both Co(3)-O(5) bond lengths are 2.03 Å. In the fourth Co site, Co(4) is bonded in a rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(4) atoms. Both Co(4)-N(3) bond lengths are 1.95 Å. Both Co(4)-N(4) bond lengths are 2.00 Å. There are twenty-three inequivalent C sites. In the first C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one N(2) atom. The C(18)-C(17) bond length is 1.43 Å. The C(18)-C(19) bond length is 1.38 Å. The C(18)-N(2) bond length is 1.43 Å. In the second C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(22) bond length is 1.47 Å. In the third C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one N(1) atom. The C(20)-C(21) bond length is 1.46 Å. The C(20)-N(1) bond length is 1.44 Å. In the fourth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(8) atom. The C(21)-H(8) bond length is 0.95 Å. In the fifth C site, C(22) is bonded in a trigonal planar geometry to one C(19) and two equivalent C(1) atoms. Both C(22)-C(1) bond lengths are 1.37 Å. In the sixth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(22), and one H(1) atom. The C(1)-C(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the seventh C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(23), and one C(3) atom. The C(2)-C(23) bond length is 1.37 Å. The C(2)-C(3) bond length is 1.52 Å. In the eighth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.29 Å. The C(3)-O(2) bond length is 1.19 Å. In the ninth C site, C(4) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-O(3) bond length is 1.21 Å. The C(4)-O(4) bond length is 1.28 Å. In the tenth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.34 Å. In the eleventh C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.95 Å. In the twelfth C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.38 Å. In the thirteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(3) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-H(3) bond length is 0.95 Å. In the fourteenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.45 Å. In the fifteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(4) atom. The C(10)-H(4) bond length is 0.95 Å. In the sixteenth C site, C(11) is bonded in a bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.21 Å. The C(11)-O(6) bond length is 1.23 Å. In the seventeenth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(9) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(15) bond length is 1.37 Å. In the eighteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one N(3) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-N(3) bond length is 1.42 Å. In the nineteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(14)-H(5) bond length is 0.95 Å. In the twentieth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one N(4) atom. The C(15)-C(16) bond length is 1.42 Å. The C(15)-N(4) bond length is 1.38 Å. In the twenty-first C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(6) atom. The C(16)-H(6) bond length is 0.95 Å. In the twenty-second C site, C(23) is bonded in a distorted trigonal planar geometry to two equivalent C(2) and one H(9) atom. The C(23)-H(9) bond length is 0.95 Å. In the twenty-third C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(7) atom. The C(17)-H(7) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent C(20) atoms. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent C(18) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(4) and two equivalent C(13) atoms. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent C(15) atoms. There are nine inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(23) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(8) is bonded in a single-bond geometry to one C(21) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(1) is bonded in a water-like geometry to one Co(1) and one C(3) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Co(1) and one C(3) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(3) and one C(4) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one C(11) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(11) atom. Linkers: 6 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Co@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2cc(cc(c2)C(=O)[O])C(=O)[O])cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])c1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O]. Metal clusters: 8 [O][C]O[Co@]12O[C]O[Co]3(O[C]O[Co@](O[C][O])(O[C]O3)O1)O[C]O2. RCSR code: msq. The MOF has largest included sphere 9.58 A, density 0.90 g/cm3, surface area 3542.71 m2/g, accessible volume 0.69 cm3/g

ZAZNUL_clean

AlPO4 crystallizes in the cubic Fm-3c space group. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form distorted AlO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Al(1)-O(3) bond length is 1.74 Å. The Al(1)-O(5) bond length is 1.76 Å. The Al(1)-O(6) bond length is 1.74 Å. The Al(1)-O(7) bond length is 1.66 Å. In the second Al site, Al(2) is bonded to one O(10), one O(4), one O(8), and one O(9) atom to form AlO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Al(2)-O(10) bond length is 1.76 Å. The Al(2)-O(4) bond length is 1.74 Å. The Al(2)-O(8) bond length is 1.71 Å. The Al(2)-O(9) bond length is 1.79 Å. In the third Al site, Al(3) is bonded to one O(1), one O(11), one O(12), and one O(2) atom to form distorted AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(3)-O(1) bond length is 1.74 Å. The Al(3)-O(11) bond length is 1.77 Å. The Al(3)-O(12) bond length is 1.64 Å. The Al(3)-O(2) bond length is 1.61 Å. In the fourth Al site, Al(4) is bonded to one O(15), one O(16), and two equivalent O(13) atoms to form AlO4 tetrahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with two equivalent P(4)O4 tetrahedra. The Al(4)-O(15) bond length is 1.62 Å. The Al(4)-O(16) bond length is 1.77 Å. Both Al(4)-O(13) bond lengths are 1.82 Å. In the fifth Al site, Al(5) is bonded in a trigonal planar geometry to one O(17) and two equivalent O(14) atoms. The Al(5)-O(17) bond length is 1.74 Å. Both Al(5)-O(14) bond lengths are 1.79 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Al(3)O4 tetrahedra, a cornercorner with one Al(1)O4 trigonal pyramid, and a cornercorner with one Al(2)O4 trigonal pyramid. The P(1)-O(1) bond length is 1.64 Å. The P(1)-O(2) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.65 Å. The P(1)-O(4) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(11), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4 tetrahedra and corners with three equivalent Al(1)O4 trigonal pyramids. The P(2)-O(11) bond length is 1.61 Å. The P(2)-O(5) bond length is 1.70 Å. The P(2)-O(6) bond length is 1.47 Å. The P(2)-O(7) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(12), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4 tetrahedra, a cornercorner with one Al(4)O4 tetrahedra, and a cornercorner with one Al(2)O4 trigonal pyramid. The P(3)-O(12) bond length is 1.69 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(14) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.59 Å. In the fourth P site, P(4) is bonded to one O(15), one O(16), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Al(4)O4 tetrahedra and corners with two equivalent Al(2)O4 trigonal pyramids. The P(4)-O(15) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.60 Å. Both P(4)-O(8) bond lengths are 1.69 Å. In the fifth P site, P(5) is bonded to one O(17), one O(18), and two equivalent O(10) atoms to form PO4 tetrahedra that share corners with two equivalent Al(2)O4 trigonal pyramids. The P(5)-O(17) bond length is 1.62 Å. The P(5)-O(18) bond length is 1.59 Å. Both P(5)-O(10) bond lengths are 1.61 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Al(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Al(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Al(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(2) and one P(5) atom. In the eleventh O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the twelfth O site, O(13) is bonded in a bent 150 degrees geometry to one Al(4) and one P(3) atom. In the thirteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Al(5) and one P(3) atom. In the fourteenth O site, O(15) is bonded in a linear geometry to one Al(4) and one P(4) atom. In the fifteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Al(4) and one P(4) atom. In the sixteenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Al(5) and one P(5) atom. In the seventeenth O site, O(18) is bonded in a single-bond geometry to one P(5) atom. In the eighteenth O site, O(11) is bonded in a bent 120 degrees geometry to one Al(3) and one P(2) atom. Linkers: 768 [O]P([O])([O])=O. Metal clusters: 768 [Al]. The MOF has largest included sphere 14.33 A, density 1.15 g/cm3, surface area 2788.91 m2/g, accessible volume 0.51 cm3/g

ABUWOJ_clean

Zn2C12H7O7 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Zn2C12H7O7 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(1) atoms. The Zn(1)-O(2) bond length is 2.12 Å. The Zn(1)-O(4) bond length is 2.10 Å. There is one shorter (2.08 Å) and one longer (2.11 Å) Zn(1)-O(1) bond length. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Zn(2)-O(1) bond length is 1.95 Å. The Zn(2)-O(3) bond length is 1.97 Å. The Zn(2)-O(5) bond length is 1.99 Å. The Zn(2)-O(6) bond length is 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.23 Å. The C(8)-O(5) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10), one O(6), and one O(7) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-O(6) bond length is 1.24 Å. The C(9)-O(7) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.93 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Zn(2), two equivalent Zn(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Zn(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(9) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 O=[C]O[Zn]1(O)O[C]O[Zn]O[C]O1.O=[C]O[Zn]1(O)O[C]O[Zn]O[C]O1. RCSR code: pcu. The MOF has largest included sphere 5.08 A, density 1.16 g/cm3, surface area 3821.23 m2/g, accessible volume 0.55 cm3/g

NOLQUA_clean

MnC44H40(NO)6(C4H5)4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four isobutylene molecules and one MnC44H40(NO)6 cluster. In the MnC44H40(NO)6 cluster, Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mn(1)-O(1) bond lengths are 2.17 Å. Both Mn(1)-O(2) bond lengths are 2.19 Å. Both Mn(1)-O(3) bond lengths are 2.18 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(1) atom. The C(1)-N(1) bond length is 1.37 Å. The C(1)-O(1) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(3) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one H(4), one H(5), and one H(6) atom. The C(6)-H(4) bond length is 0.96 Å. The C(6)-H(5) bond length is 1.26 Å. The C(6)-H(6) bond length is 0.96 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(8); one N(1); and two equivalent H(7,8) atoms. The C(7)-C(8) bond length is 1.51 Å. The C(7)-N(1) bond length is 1.49 Å. Both C(7)-H(7,8) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(10) atom. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(2) atom. The C(11)-N(2) bond length is 1.37 Å. The C(11)-O(2) bond length is 1.27 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(15)-N(2) bond length is 1.36 Å. The C(15)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(17) is bonded in a 3-coordinate geometry to one C(18), one N(2), one H(17), and one H(18) atom. The C(17)-C(18) bond length is 1.53 Å. The C(17)-N(2) bond length is 1.48 Å. The C(17)-H(17) bond length is 0.97 Å. The C(17)-H(18) bond length is 0.97 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(20) bond length is 1.36 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(19) atom. The C(19)-H(19) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(18) and one H(20) atom. The C(20)-H(20) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(3) and one O(3) atom. The C(21)-N(3) bond length is 1.38 Å. The C(21)-O(3) bond length is 1.25 Å. In the eighteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(23) atom. The C(25)-N(3) bond length is 1.40 Å. The C(25)-H(23) bond length is 0.93 Å. In the nineteenth C site, C(27) is bonded in a 3-coordinate geometry to one C(28); one N(3); and two equivalent H(27,28) atoms. The C(27)-C(28) bond length is 1.51 Å. The C(27)-N(3) bond length is 1.45 Å. Both C(27)-H(27,28) bond lengths are 0.97 Å. In the twentieth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(30) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(30) bond length is 1.37 Å. In the twenty-first C site, C(29) is bonded in a single-bond geometry to one C(28) and one H(29) atom. The C(29)-H(29) bond length is 0.93 Å. In the twenty-second C site, C(30) is bonded in a single-bond geometry to one C(28) and one H(30) atom. The C(30)-H(30) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(17) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(27) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(27,28) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(29) is bonded in a single-bond geometry to one C(29) atom. In the eighteenth H site, H(30) is bonded in a single-bond geometry to one C(30) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(11) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(21) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(1) atom. Linkers: 3 Cc1ccn(Cc2ccc(Cn3ccc(C)cc3=O)cc2)c(=O)c1 ,1 [CH2]c1ccn(Cc2ccc(Cn3ccc([CH2])cc3=O)cc2)c(=O)c1. Metal clusters: 1 [O][Mn]([O])([O])([O])([O])[O]. RCSR code: pcu. The MOF has largest included sphere 4.42 A, density 1.16 g/cm3, surface area 5783.85 m2/g, accessible volume 0.29 cm3/g

TOHQEO_clean

Co2C27N3H16O8(CH)4(C3H2)4C7NH4 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules; eight 2,3-dimethyl-1,3-butadiene molecules; four schembl5425382 molecules; and four Co2C27N3H16O8 clusters. In each Co2C27N3H16O8 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a trigonal bipyramidal geometry to one N(2), one O(2), one O(4), one O(6), and one O(8) atom. The Co(1)-N(2) bond length is 2.06 Å. The Co(1)-O(2) bond length is 2.05 Å. The Co(1)-O(4) bond length is 2.05 Å. The Co(1)-O(6) bond length is 2.01 Å. The Co(1)-O(8) bond length is 2.04 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one N(1), one O(1), one O(3), one O(5), and one O(7) atom. The Co(2)-N(1) bond length is 2.06 Å. The Co(2)-O(1) bond length is 2.01 Å. The Co(2)-O(3) bond length is 2.03 Å. The Co(2)-O(5) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.03 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(3) bond length is 1.26 Å. The C(1)-O(4) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(16)-N(1) bond length is 1.31 Å. The C(16)-H(10) bond length is 0.93 Å. In the sixth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(11) atom. The C(17)-N(1) bond length is 1.31 Å. The C(17)-H(11) bond length is 0.93 Å. In the seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(14) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(14) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(25) bond length is 1.48 Å. In the ninth C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(23)-H(15) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a bent 120 degrees geometry to one C(22), one O(1), and one O(2) atom. The C(25)-O(1) bond length is 1.26 Å. The C(25)-O(2) bond length is 1.26 Å. In the eleventh C site, C(26) is bonded in a bent 120 degrees geometry to one C(27), one O(5), and one O(6) atom. The C(26)-C(27) bond length is 1.49 Å. The C(26)-O(5) bond length is 1.26 Å. The C(26)-O(6) bond length is 1.27 Å. In the twelfth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-C(32) bond length is 1.39 Å. In the thirteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(17) atom. The C(28)-H(17) bond length is 0.93 Å. In the fourteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(27) and one H(20) atom. The C(32)-H(20) bond length is 0.93 Å. In the fifteenth C site, C(30) is bonded in a distorted single-bond geometry to one N(4) atom. The C(30)-N(4) bond length is 1.42 Å. In the sixteenth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(34), one C(38), and one N(4) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(38) bond length is 1.39 Å. The C(33)-N(4) bond length is 1.43 Å. In the seventeenth C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(21,24) atom. The C(34)-H(21,24) bond length is 0.93 Å. In the eighteenth C site, C(38) is bonded in a distorted single-bond geometry to one C(33) and one H(21,24) atom. The C(38)-H(21,24) bond length is 0.93 Å. In the nineteenth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(26) atom. The C(41)-N(2) bond length is 1.33 Å. The C(41)-H(26) bond length is 0.93 Å. In the twentieth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(28) atom. The C(43)-N(2) bond length is 1.33 Å. The C(43)-H(28) bond length is 0.93 Å. In the twenty-first C site, C(44) is bonded in a distorted trigonal planar geometry to one C(45), one C(49), and one N(4) atom. The C(44)-C(45) bond length is 1.38 Å. The C(44)-C(49) bond length is 1.38 Å. The C(44)-N(4) bond length is 1.42 Å. In the twenty-second C site, C(45) is bonded in a single-bond geometry to one C(44) and one H(29) atom. The C(45)-H(29) bond length is 0.93 Å. In the twenty-third C site, C(46) is bonded in a distorted single-bond geometry to one C(47) and one H(30) atom. The C(46)-C(47) bond length is 1.38 Å. The C(46)-H(30) bond length is 0.93 Å. In the twenty-fourth C site, C(47) is bonded in a trigonal planar geometry to one C(46), one C(48), and one C(50) atom. The C(47)-C(48) bond length is 1.38 Å. The C(47)-C(50) bond length is 1.48 Å. In the twenty-fifth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47), one C(49), and one H(31) atom. The C(48)-C(49) bond length is 1.37 Å. The C(48)-H(31) bond length is 0.93 Å. In the twenty-sixth C site, C(49) is bonded in a distorted single-bond geometry to one C(44), one C(48), and one H(32) atom. The C(49)-H(32) bond length is 0.93 Å. In the twenty-seventh C site, C(50) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(7), and one O(8) atom. The C(50)-O(7) bond length is 1.26 Å. The C(50)-O(8) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(16), and one C(17) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(41), and one C(43) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(30), one C(33), and one C(44) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the ninth H site, H(21,24) is bonded in a single-bond geometry to one C(34) atom. In the tenth H site, H(26) is bonded in a single-bond geometry to one C(41) atom. In the eleventh H site, H(28) is bonded in a single-bond geometry to one C(43) atom. In the twelfth H site, H(29) is bonded in a single-bond geometry to one C(45) atom. In the thirteenth H site, H(30) is bonded in a single-bond geometry to one C(46) atom. In the fourteenth H site, H(31) is bonded in a single-bond geometry to one C(48) atom. In the fifteenth H site, H(32) is bonded in a single-bond geometry to one C(49) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one C(25) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(25) atom. In the third O site, O(3) is bonded in a water-like geometry to one Co(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(26) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(26) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(50) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(1) and one C(50) atom. Linkers: 8 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(-c3ccncc3)cc2)cc1. Metal clusters: 4 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 5.89 A, density 0.98 g/cm3, surface area 4483.46 m2/g, accessible volume 0.58 cm3/g

XAXBEF_clean

MgH3(CO2)3 crystallizes in the orthorhombic Pnna space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mg(1)-O(1) bond lengths are 2.08 Å. Both Mg(1)-O(2) bond lengths are 2.10 Å. Both Mg(1)-O(3) bond lengths are 2.07 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(3) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(1) bond lengths are 1.24 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(1) atom. Linkers: 12 [O]C=O. Metal clusters: 4 [Mg]. RCSR code: pcu. The MOF has largest included sphere 4.31 A, density 1.21 g/cm3, surface area 4736.20 m2/g, accessible volume 0.32 cm3/g

VAHTOQ_clean

Sr2C68H32O8Cl(CH)16 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixty-four 02329_fluka molecules inside a Sr2C68H32O8Cl framework. In the Sr2C68H32O8Cl framework, there are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(8), and one Cl(1) atom. The Sr(1)-O(3) bond length is 2.45 Å. The Sr(1)-O(4) bond length is 2.53 Å. The Sr(1)-O(5) bond length is 2.65 Å. The Sr(1)-O(6) bond length is 2.55 Å. The Sr(1)-O(8) bond length is 2.49 Å. The Sr(1)-Cl(1) bond length is 2.86 Å. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(8), and one Cl(1) atom. The Sr(2)-O(1) bond length is 2.58 Å. The Sr(2)-O(5) bond length is 2.52 Å. The Sr(2)-O(8) bond length is 2.69 Å. The Sr(2)-Cl(1) bond length is 2.89 Å. There are sixty-eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(83) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(83) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(8) atom. The C(7)-C(12) bond length is 1.42 Å. The C(7)-C(8) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(20), one C(7), and one C(9) atom. The C(8)-C(20) bond length is 1.42 Å. The C(8)-C(9) bond length is 1.44 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(17), and one C(8) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-C(17) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(21), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(21) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.43 Å. The C(11)-C(16) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(12)-C(13) bond length is 1.43 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(8,40) atom. The C(16)-H(8,40) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a single-bond geometry to one C(9) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(8) and one H(12) atom. The C(20)-H(12) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a trigonal planar geometry to one C(10), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(26) bond length is 1.41 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(34) atom. The C(22)-C(23) bond length is 1.43 Å. The C(22)-C(34) bond length is 1.42 Å. In the nineteenth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(31) atom. The C(23)-C(24) bond length is 1.42 Å. The C(23)-C(31) bond length is 1.44 Å. In the twentieth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(35) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-C(35) bond length is 1.49 Å. In the twenty-first C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(30) atom. The C(25)-C(26) bond length is 1.44 Å. The C(25)-C(30) bond length is 1.43 Å. In the twenty-second C site, C(26) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.42 Å. In the twenty-third C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(13) atom. The C(27)-H(13) bond length is 0.93 Å. In the twenty-fourth C site, C(30) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(30)-H(16) bond length is 0.93 Å. In the twenty-fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(23) and one H(17) atom. The C(31)-H(17) bond length is 0.93 Å. In the twenty-sixth C site, C(34) is bonded in a distorted single-bond geometry to one C(22) and one H(20) atom. The C(34)-H(20) bond length is 0.93 Å. In the twenty-seventh C site, C(35) is bonded in a trigonal planar geometry to one C(24), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-C(40) bond length is 1.39 Å. In the twenty-eighth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(21) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(21) bond length is 0.93 Å. In the twenty-ninth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one H(22) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-H(22) bond length is 0.93 Å. In the thirtieth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-C(41) bond length is 1.50 Å. In the thirty-first C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(23) atom. The C(39)-H(23) bond length is 0.93 Å. In the thirty-second C site, C(40) is bonded in a distorted single-bond geometry to one C(35) and one H(24) atom. The C(40)-H(24) bond length is 0.93 Å. In the thirty-third C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(2), and one O(3) atom. The C(41)-O(2) bond length is 1.28 Å. The C(41)-O(3) bond length is 1.24 Å. In the thirty-fourth C site, C(42) is bonded in a trigonal planar geometry to one C(43), one C(47), and one C(84) atom. The C(42)-C(43) bond length is 1.38 Å. The C(42)-C(47) bond length is 1.39 Å. The C(42)-C(84) bond length is 1.49 Å. In the thirty-fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(25) atom. The C(43)-H(25) bond length is 0.93 Å. In the thirty-sixth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(26) atom. The C(44)-C(45) bond length is 1.38 Å. The C(44)-H(26) bond length is 0.93 Å. In the thirty-seventh C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-C(48) bond length is 1.48 Å. In the thirty-eighth C site, C(46) is bonded in a distorted single-bond geometry to one C(45), one C(47), and one H(27) atom. The C(46)-C(47) bond length is 1.39 Å. The C(46)-H(27) bond length is 0.93 Å. In the thirty-ninth C site, C(47) is bonded in a distorted trigonal planar geometry to one C(42), one C(46), and one H(28) atom. The C(47)-H(28) bond length is 0.93 Å. In the fortieth C site, C(48) is bonded in a trigonal planar geometry to one C(45), one C(49), and one C(53) atom. The C(48)-C(49) bond length is 1.42 Å. The C(48)-C(53) bond length is 1.40 Å. In the forty-first C site, C(49) is bonded in a trigonal planar geometry to one C(48), one C(50), and one C(58) atom. The C(49)-C(50) bond length is 1.43 Å. The C(49)-C(58) bond length is 1.44 Å. In the forty-second C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(61) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-C(61) bond length is 1.44 Å. In the forty-third C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(62) atom. The C(51)-C(52) bond length is 1.40 Å. The C(51)-C(62) bond length is 1.49 Å. In the forty-fourth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(57) atom. The C(52)-C(53) bond length is 1.45 Å. The C(52)-C(57) bond length is 1.44 Å. In the forty-fifth C site, C(53) is bonded in a trigonal planar geometry to one C(48), one C(52), and one C(54) atom. The C(53)-C(54) bond length is 1.43 Å. In the forty-sixth C site, C(54) is bonded in a distorted single-bond geometry to one C(53) and one H(29) atom. The C(54)-H(29) bond length is 0.93 Å. In the forty-seventh C site, C(57) is bonded in a distorted single-bond geometry to one C(52) and one H(32) atom. The C(57)-H(32) bond length is 0.93 Å. In the forty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(49) and one H(33) atom. The C(58)-H(33) bond length is 0.93 Å. In the forty-ninth C site, C(61) is bonded in a distorted single-bond geometry to one C(50) and one H(36) atom. The C(61)-H(36) bond length is 0.93 Å. In the fiftieth C site, C(62) is bonded in a trigonal planar geometry to one C(51), one C(63), and one C(67) atom. The C(62)-C(63) bond length is 1.41 Å. The C(62)-C(67) bond length is 1.43 Å. In the fifty-first C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(72) atom. The C(63)-C(64) bond length is 1.43 Å. The C(63)-C(72) bond length is 1.41 Å. In the fifty-second C site, C(64) is bonded in a trigonal planar geometry to one C(63), one C(65), and one C(75) atom. The C(64)-C(65) bond length is 1.43 Å. The C(64)-C(75) bond length is 1.42 Å. In the fifty-third C site, C(65) is bonded in a trigonal planar geometry to one C(64), one C(66), and one C(76) atom. The C(65)-C(66) bond length is 1.42 Å. The C(65)-C(76) bond length is 1.48 Å. In the fifty-fourth C site, C(66) is bonded in a trigonal planar geometry to one C(65), one C(67), and one C(71) atom. The C(66)-C(67) bond length is 1.43 Å. The C(66)-C(71) bond length is 1.42 Å. In the fifty-fifth C site, C(67) is bonded in a trigonal planar geometry to one C(62), one C(66), and one C(68) atom. The C(67)-C(68) bond length is 1.42 Å. In the fifty-sixth C site, C(68) is bonded in a distorted single-bond geometry to one C(67) and one H(37) atom. The C(68)-H(37) bond length is 0.93 Å. In the fifty-seventh C site, C(71) is bonded in a distorted single-bond geometry to one C(66) and one H(8,40) atom. The C(71)-H(8,40) bond length is 0.93 Å. In the fifty-eighth C site, C(72) is bonded in a distorted single-bond geometry to one C(63) and one H(41) atom. The C(72)-H(41) bond length is 0.93 Å. In the fifty-ninth C site, C(75) is bonded in a distorted single-bond geometry to one C(64) and one H(44) atom. The C(75)-H(44) bond length is 0.93 Å. In the sixtieth C site, C(76) is bonded in a trigonal planar geometry to one C(65), one C(77), and one C(81) atom. The C(76)-C(77) bond length is 1.41 Å. The C(76)-C(81) bond length is 1.38 Å. In the sixty-first C site, C(77) is bonded in a distorted single-bond geometry to one C(76), one C(78), and one H(45) atom. The C(77)-C(78) bond length is 1.40 Å. The C(77)-H(45) bond length is 0.93 Å. In the sixty-second C site, C(78) is bonded in a distorted trigonal planar geometry to one C(77), one C(79), and one H(46) atom. The C(78)-C(79) bond length is 1.39 Å. The C(78)-H(46) bond length is 0.93 Å. In the sixty-third C site, C(79) is bonded in a trigonal planar geometry to one C(78), one C(80), and one C(82) atom. The C(79)-C(80) bond length is 1.38 Å. The C(79)-C(82) bond length is 1.50 Å. In the sixty-fourth C site, C(80) is bonded in a distorted trigonal planar geometry to one C(79), one C(81), and one H(47) atom. The C(80)-C(81) bond length is 1.38 Å. The C(80)-H(47) bond length is 0.93 Å. In the sixty-fifth C site, C(81) is bonded in a distorted single-bond geometry to one C(76), one C(80), and one H(48) atom. The C(81)-H(48) bond length is 0.93 Å. In the sixty-sixth C site, C(82) is bonded in a distorted bent 120 degrees geometry to one C(79), one O(6), and one O(7) atom. The C(82)-O(6) bond length is 1.25 Å. The C(82)-O(7) bond length is 1.29 Å. In the sixty-seventh C site, C(83) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(8) atom. The C(83)-O(1) bond length is 1.25 Å. The C(83)-O(8) bond length is 1.26 Å. In the sixty-eighth C site, C(84) is bonded in a distorted bent 120 degrees geometry to one C(42), one O(4), and one O(5) atom. The C(84)-O(4) bond length is 1.25 Å. The C(84)-O(5) bond length is 1.28 Å. There are thirty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8,40) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(36) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(37) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(39) atom. In the sixteenth H site, H(24) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(25) is bonded in a single-bond geometry to one C(43) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(44) atom. In the nineteenth H site, H(27) is bonded in a single-bond geometry to one C(46) atom. In the twentieth H site, H(28) is bonded in a single-bond geometry to one C(47) atom. In the twenty-first H site, H(29) is bonded in a single-bond geometry to one C(54) atom. In the twenty-second H site, H(32) is bonded in a single-bond geometry to one C(57) atom. In the twenty-third H site, H(33) is bonded in a single-bond geometry to one C(58) atom. In the twenty-fourth H site, H(36) is bonded in a single-bond geometry to one C(61) atom. In the twenty-fifth H site, H(37) is bonded in a single-bond geometry to one C(68) atom. In the twenty-sixth H site, H(41) is bonded in a single-bond geometry to one C(72) atom. In the twenty-seventh H site, H(44) is bonded in a single-bond geometry to one C(75) atom. In the twenty-eighth H site, H(45) is bonded in a single-bond geometry to one C(77) atom. In the twenty-ninth H site, H(46) is bonded in a single-bond geometry to one C(78) atom. In the thirtieth H site, H(47) is bonded in a single-bond geometry to one C(80) atom. In the thirty-first H site, H(48) is bonded in a single-bond geometry to one C(81) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(2) and one C(83) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(41) atom. In the third O site, O(5) is bonded in a distorted T-shaped geometry to one Sr(1), one Sr(2), and one C(84) atom. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one C(82) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Sr(1) and one C(41) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to one Sr(1) and one C(84) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(82) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Sr(1), one Sr(2), and one C(83) atom. Cl(1) is bonded in a linear geometry to one Sr(1) and one Sr(2) atom. Linkers: 8 [O]C(=O)c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc(C([O])=O)cc4)c4ccccc34)c3ccccc23)cc1. Metal clusters: 8 [Sr]. The MOF has largest included sphere 6.66 A, density 1.07 g/cm3, surface area 4796.79 m2/g, accessible volume 0.52 cm3/g

FUBDIQ_clean

Zn2C20N7H14I4ZnC4H4(NI)2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C4NH2 clusters, eight Zn2C20N7H14I4 clusters, and eight ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(23) and one H(14) atom. The C(20)-C(23) bond length is 1.41 Å. The C(20)-H(14) bond length is 0.95 Å. In the second C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(22)-C(23) bond length is 1.44 Å. The C(22)-H(16) bond length is 0.95 Å. In the third C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.40 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(10), and one N(12) atom. The C(24)-N(10) bond length is 1.33 Å. The C(24)-N(12) bond length is 1.34 Å. In the fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(26)-C(29) bond length is 1.39 Å. The C(26)-H(18) bond length is 0.95 Å. In the sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(20) atom. The C(28)-C(29) bond length is 1.42 Å. The C(28)-H(20) bond length is 0.95 Å. In the seventh C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.44 Å. In the eighth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one N(11) atom. The C(30)-N(10) bond length is 1.34 Å. The C(30)-N(11) bond length is 1.35 Å. In the ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(35) and one H(22) atom. The C(32)-C(35) bond length is 1.38 Å. The C(32)-H(22) bond length is 0.95 Å. In the tenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(24) atom. The C(34)-C(35) bond length is 1.30 Å. The C(34)-H(24) bond length is 0.95 Å. In the eleventh C site, C(35) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.51 Å. In the twelfth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.28 Å. The C(36)-N(12) bond length is 1.33 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(30) and one C(36) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(24) and one C(36) atom. There are six inequivalent H sites. In the first H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the fifth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(34) atom. In each Zn2C20N7H14I4 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to one N(3), one N(7), one I(1), and one I(2) atom. The Zn(1)-N(3) bond length is 2.06 Å. The Zn(1)-N(7) bond length is 2.06 Å. The Zn(1)-I(1) bond length is 2.53 Å. The Zn(1)-I(2) bond length is 2.54 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(8), one I(3), and one I(4) atom. The Zn(2)-N(1) bond length is 2.06 Å. The Zn(2)-N(8) bond length is 2.04 Å. The Zn(2)-I(3) bond length is 2.56 Å. The Zn(2)-I(4) bond length is 2.52 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(2)-C(5) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(3) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-N(1) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.32 Å. The C(6)-N(6) bond length is 1.35 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(8)-C(11) bond length is 1.29 Å. The C(8)-H(6) bond length is 0.95 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-H(8) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(11)-C(12) bond length is 1.46 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one N(5) atom. The C(12)-N(4) bond length is 1.37 Å. The C(12)-N(5) bond length is 1.36 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(13)-N(3) bond length is 1.31 Å. The C(13)-H(9) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(14)-C(17) bond length is 1.43 Å. The C(14)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one H(11) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(12) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.46 Å. In the sixteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.34 Å. The C(18)-N(6) bond length is 1.33 Å. In the seventeenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.35 Å. The C(19)-H(13) bond length is 0.95 Å. In the eighteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(15) atom. The C(21)-N(7) bond length is 1.38 Å. The C(21)-H(15) bond length is 0.95 Å. In the nineteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(25)-N(8) bond length is 1.36 Å. The C(25)-H(17) bond length is 0.95 Å. In the twentieth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(19) atom. The C(27)-N(8) bond length is 1.37 Å. The C(27)-H(19) bond length is 0.95 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(1), and one C(3) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(15) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. In the fourth N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(18) atom. In the fifth N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(6) atom. In the sixth N site, N(7) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(21) atom. In the seventh N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(25), and one C(27) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In the third I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the fourth I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In each ZnC4H4(NI)2 cluster, Zn(3) is bonded in a distorted tetrahedral geometry to one N(2), one N(9), one I(5), and one I(6) atom. The Zn(3)-N(2) bond length is 2.01 Å. The Zn(3)-N(9) bond length is 2.03 Å. The Zn(3)-I(5) bond length is 2.55 Å. The Zn(3)-I(6) bond length is 2.54 Å. There are four inequivalent C sites. In the first C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(9)-N(2) bond length is 1.32 Å. The C(9)-H(7) bond length is 0.95 Å. In the second C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(31)-N(9) bond length is 1.29 Å. The C(31)-H(21) bond length is 0.95 Å. In the third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(23) atom. The C(33)-N(9) bond length is 1.33 Å. The C(33)-H(23) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.39 Å. The C(7)-H(5) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(7), and one C(9) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Zn(3), one C(31), and one C(33) atom. There are four inequivalent H sites. In the first H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(33) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.12 A, density 1.25 g/cm3, surface area 3298.05 m2/g, accessible volume 0.51 cm3/g

CUMDUK_clean

NaMo4C24H28S2(N2O13)2 is Indium-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four NaMo4C24H28S2(N2O13)2 clusters. Na(1) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(2), one O(24), one O(26), and one O(3) atom. The Na(1)-O(13) bond length is 2.48 Å. The Na(1)-O(15) bond length is 2.50 Å. The Na(1)-O(2) bond length is 2.48 Å. The Na(1)-O(24) bond length is 2.60 Å. The Na(1)-O(26) bond length is 2.48 Å. The Na(1)-O(3) bond length is 2.65 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(3), one S(1), one O(4), one O(6), and one O(7) atom. The Mo(1)-N(3) bond length is 2.29 Å. The Mo(1)-S(1) bond length is 2.33 Å. The Mo(1)-O(4) bond length is 2.13 Å. The Mo(1)-O(6) bond length is 2.18 Å. The Mo(1)-O(7) bond length is 1.92 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(4), one S(1), one O(10), one O(7), and one O(8) atom. The Mo(2)-N(4) bond length is 2.30 Å. The Mo(2)-S(1) bond length is 2.32 Å. The Mo(2)-O(10) bond length is 2.14 Å. The Mo(2)-O(7) bond length is 1.92 Å. The Mo(2)-O(8) bond length is 2.20 Å. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one N(1), one S(2), one O(17), one O(19), and one O(20) atom. The Mo(3)-N(1) bond length is 2.29 Å. The Mo(3)-S(2) bond length is 2.33 Å. The Mo(3)-O(17) bond length is 2.13 Å. The Mo(3)-O(19) bond length is 2.20 Å. The Mo(3)-O(20) bond length is 1.92 Å. In the fourth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one N(2), one S(2), one O(20), one O(21), and one O(23) atom. The Mo(4)-N(2) bond length is 2.30 Å. The Mo(4)-S(2) bond length is 2.33 Å. The Mo(4)-O(20) bond length is 1.92 Å. The Mo(4)-O(21) bond length is 2.20 Å. The Mo(4)-O(23) bond length is 2.12 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.21 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(5,6) atoms. The C(2)-N(3) bond length is 1.49 Å. Both C(2)-H(5,6) bond lengths are 0.99 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(3), one H(7), and one H(8) atom. The C(3)-N(3) bond length is 1.47 Å. The C(3)-H(7) bond length is 0.99 Å. The C(3)-H(8) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one N(3), one H(10), and one H(9) atom. The C(5)-N(3) bond length is 1.48 Å. The C(5)-H(10) bond length is 0.99 Å. The C(5)-H(9) bond length is 0.99 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(6)-O(5) bond length is 1.23 Å. The C(6)-O(6) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(13) atom. The C(7)-O(12) bond length is 1.30 Å. The C(7)-O(13) bond length is 1.22 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one N(4); one H(11,13); and one H(12,14) atom. The C(8)-N(4) bond length is 1.47 Å. The C(8)-H(11,13) bond length is 0.99 Å. The C(8)-H(12,14) bond length is 0.99 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(11) atom. The C(9)-O(10) bond length is 1.25 Å. The C(9)-O(11) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one N(4); one H(11,13); and one H(12,14) atom. The C(10)-N(4) bond length is 1.49 Å. The C(10)-H(11,13) bond length is 0.99 Å. The C(10)-H(12,14) bond length is 0.99 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one O(8), and one O(9) atom. The C(11)-C(12) bond length is 1.49 Å. The C(11)-O(8) bond length is 1.26 Å. The C(11)-O(9) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one C(11); one N(4); and two equivalent H(15,16) atoms. The C(12)-N(4) bond length is 1.48 Å. Both C(12)-H(15,16) bond lengths are 0.99 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(15) atom. The C(13)-O(14) bond length is 1.31 Å. The C(13)-O(15) bond length is 1.20 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(17,18) atoms. The C(14)-N(1) bond length is 1.47 Å. Both C(14)-H(17,18) bond lengths are 0.99 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(17) atom. The C(15)-O(16) bond length is 1.23 Å. The C(15)-O(17) bond length is 1.27 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(19,20) atoms. The C(16)-N(1) bond length is 1.48 Å. Both C(16)-H(19,20) bond lengths are 0.99 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18), one O(18), and one O(19) atom. The C(17)-C(18) bond length is 1.51 Å. The C(17)-O(18) bond length is 1.23 Å. The C(17)-O(19) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(17); one N(1); and two equivalent H(21,22) atoms. The C(18)-N(1) bond length is 1.47 Å. Both C(18)-H(21,22) bond lengths are 0.99 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one O(25) and one O(26) atom. The C(19)-O(25) bond length is 1.32 Å. The C(19)-O(26) bond length is 1.21 Å. In the twentieth C site, C(20) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(23,24) atoms. The C(20)-N(2) bond length is 1.47 Å. Both C(20)-H(23,24) bond lengths are 0.99 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(23) and one O(24) atom. The C(21)-O(23) bond length is 1.27 Å. The C(21)-O(24) bond length is 1.24 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(25,26) atoms. The C(22)-N(2) bond length is 1.49 Å. Both C(22)-H(25,26) bond lengths are 0.99 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one O(21) and one O(22) atom. The C(23)-O(21) bond length is 1.28 Å. The C(23)-O(22) bond length is 1.22 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(27,28) atoms. The C(24)-N(2) bond length is 1.48 Å. Both C(24)-H(27,28) bond lengths are 0.99 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one Mo(3), one C(14), one C(16), and one C(18) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one Mo(4), one C(20), one C(22), and one C(24) atom. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one Mo(1), one C(2), one C(3), and one C(5) atom. In the fourth N site, N(4) is bonded in a distorted tetrahedral geometry to one Mo(2), one C(10), one C(12), and one C(8) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(12) atom. The H(2)-O(12) bond length is 0.84 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) atom. The H(3)-O(14) bond length is 0.84 Å. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(25) atom. The H(4)-O(25) bond length is 0.84 Å. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(5) atom. In the tenth H site, H(11,13) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(12,14) is bonded in a single-bond geometry to one C(8) atom. In the twelfth H site, H(15,16) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(17,18) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(19,20) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(21,22) is bonded in a single-bond geometry to one C(18) atom. In the sixteenth H site, H(23,24) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(25,26) is bonded in a single-bond geometry to one C(22) atom. In the eighteenth H site, H(27,28) is bonded in a single-bond geometry to one C(24) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(2) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mo(3) and one Mo(4) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(1) and one C(6) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mo(2) and one C(11) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mo(2) and one C(9) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(9) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one C(7) and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Na(1) and one C(7) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one C(13) and one H(3) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Na(1) and one C(13) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one C(15) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mo(3) and one C(15) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mo(3) and one C(17) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one Mo(3) and one Mo(4) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Mo(4) and one C(23) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one C(23) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one C(21) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Na(1) and one C(21) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one C(19) and one H(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Na(1) and one C(19) atom. Linkers: 16 [O]C(=O)CN(CC([O])=O)CC(=O)O. Metal clusters: 4 [Na] ,16 [Mo]. The MOF has largest included sphere 6.08 A, density 1.54 g/cm3, surface area 3259.42 m2/g, accessible volume 0.25 cm3/g

TOTWAC_clean

ZnC8N5H7O2 crystallizes in the monoclinic C2/c space group. The structure consists of a ZnC8N5H7O2 framework. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one O(1) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(2) bond length is 2.05 Å. The Zn(1)-N(3) bond length is 2.00 Å. The Zn(1)-O(1) bond length is 1.96 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(1)-C(6) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(2)-N(2) bond length is 1.32 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(6), and one H(3) atom. The C(4)-C(6) bond length is 1.37 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one N(3) atom. The C(5)-C(7) bond length is 1.48 Å. The C(5)-N(1) bond length is 1.31 Å. The C(5)-N(3) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(6)-C(8) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(5), one H(4), one H(5), and one H(6) atom. The C(7)-H(4) bond length is 0.96 Å. The C(7)-H(5) bond length is 0.96 Å. The C(7)-H(6) bond length is 0.96 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(7) atom. The C(8)-H(7) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(3) atom. In the second N site, N(3) is bonded in a 3-coordinate geometry to one Zn(1), one C(5), and one N(5) atom. The N(3)-N(5) bond length is 1.34 Å. In the third N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(5), and one N(4) atom. The N(1)-N(4) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(1) and one N(5) atom. The N(4)-N(5) bond length is 1.30 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(3) and one N(4) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 8 [O]C(=O)c1ccncc1 ,8 CC1=NN=N[N]1. Metal clusters: 8 O=[C]O[Zn]. The MOF has largest included sphere 4.28 A, density 1.46 g/cm3, surface area 4511.65 m2/g, accessible volume 0.29 cm3/g

JUWBIO_clean

ZnC3N3H2O2 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(2), one N(3), one O(1), and one O(2) atom. The Zn(1)-N(1) bond length is 2.03 Å. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-N(3) bond length is 2.09 Å. The Zn(1)-O(1) bond length is 2.20 Å. The Zn(1)-O(2) bond length is 2.02 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(2) bond length is 1.32 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-N(3) bond length is 1.31 Å. The C(3)-H(2) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), and one N(3) atom. The N(2)-N(3) bond length is 1.37 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Zn(1), one C(3), and one N(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 1 C1=NN=C[N]1 ,2 [N]1=CN=NC=1 ,1 C1=NC=N[N]1 ,1 [O]C(=O)C([O])=O. Metal clusters: 4 [Zn]. The MOF has largest included sphere 4.41 A, density 1.59 g/cm3, surface area 3112.21 m2/g, accessible volume 0.32 cm3/g

PONPOX_clean

Ga3P3(O6F)2 crystallizes in the orthorhombic Pbca space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The Ga(1)-O(1) bond length is 1.93 Å. The Ga(1)-O(2) bond length is 1.91 Å. The Ga(1)-O(3) bond length is 1.93 Å. The Ga(1)-O(4) bond length is 1.93 Å. The Ga(1)-F(1) bond length is 2.00 Å. The Ga(1)-F(2) bond length is 1.95 Å. In the second Ga site, Ga(2) is bonded to one O(5), one O(6), one O(7), one O(8), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Ga(2)-O(5) bond length is 1.83 Å. The Ga(2)-O(6) bond length is 1.85 Å. The Ga(2)-O(7) bond length is 1.93 Å. The Ga(2)-O(8) bond length is 1.82 Å. The Ga(2)-F(1) bond length is 2.02 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(11), one O(12), one O(9), and one F(2) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Ga(3)-O(10) bond length is 1.83 Å. The Ga(3)-O(11) bond length is 1.93 Å. The Ga(3)-O(12) bond length is 1.85 Å. The Ga(3)-O(9) bond length is 1.86 Å. The Ga(3)-F(2) bond length is 2.02 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(12), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and corners with two equivalent Ga(3)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(11) bond length is 1.52 Å. The P(1)-O(12) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F trigonal bipyramid, and corners with two equivalent Ga(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Ga]. The MOF has largest included sphere 4.56 A, density 2.37 g/cm3, surface area 1908.89 m2/g, accessible volume 0.15 cm3/g

PIZNOB_clean_h

EuH3(CO)6 crystallizes in the triclinic P1 space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. The Eu(1)-O(1) bond length is 2.75 Å. The Eu(1)-O(2) bond length is 2.51 Å. The Eu(1)-O(3) bond length is 2.77 Å. The Eu(1)-O(4) bond length is 2.49 Å. The Eu(1)-O(5) bond length is 2.47 Å. The Eu(1)-O(6) bond length is 2.53 Å. The Eu(1)-O(7) bond length is 2.38 Å. The Eu(1)-O(9) bond length is 2.38 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(7), one O(8), and one O(9) atom. The Eu(2)-O(1) bond length is 2.38 Å. The Eu(2)-O(10) bond length is 2.49 Å. The Eu(2)-O(11) bond length is 2.47 Å. The Eu(2)-O(12) bond length is 2.53 Å. The Eu(2)-O(3) bond length is 2.38 Å. The Eu(2)-O(7) bond length is 2.75 Å. The Eu(2)-O(8) bond length is 2.51 Å. The Eu(2)-O(9) bond length is 2.77 Å. There are eight inequivalent C sites. In the first C site, C(1,7) is bonded in a bent 120 degrees geometry to one C(2,8); one O(1); and one O(2) atom. The C(1,7)-C(2,8) bond length is 1.48 Å. The C(1,7)-O(1) bond length is 1.26 Å. The C(1,7)-O(2) bond length is 1.26 Å. In the second C site, C(2,8) is bonded in a distorted trigonal planar geometry to one C(1,7); one C(3,9); and one H(1,4) atom. The C(2,8)-C(3,9) bond length is 1.33 Å. The C(2,8)-H(1,4) bond length is 1.14 Å. In the third C site, C(3,9) is bonded in a distorted trigonal planar geometry to one C(2,8); one C(4,10); and one H(2,5) atom. The C(3,9)-C(4,10) bond length is 1.49 Å. The C(3,9)-H(2,5) bond length is 1.14 Å. In the fourth C site, C(4,10) is bonded in a bent 120 degrees geometry to one C(3,9); one O(3); and one O(4) atom. The C(4,10)-O(3) bond length is 1.27 Å. The C(4,10)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-O(5) bond length is 1.25 Å. The C(5)-O(6) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(12), one C(5), and one H(3) atom. The C(6)-C(12) bond length is 1.31 Å. The C(6)-H(3) bond length is 1.14 Å. In the seventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(12), one O(11), and one O(12) atom. The C(11)-C(12) bond length is 1.51 Å. The C(11)-O(11) bond length is 1.25 Å. The C(11)-O(12) bond length is 1.27 Å. In the eighth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(6), and one H(6) atom. The C(12)-H(6) bond length is 1.14 Å. There are four inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(2,8) atom. In the second H site, H(2,5) is bonded in a single-bond geometry to one C(3,9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Eu(1); one Eu(2); and one C(1,7) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Eu(1) and one C(1,7) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Eu(1); one Eu(2); and one C(4,10) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Eu(1) and one C(4,10) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(5) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Eu(1); one Eu(2); and one C(1,7) atom. The O(7)-C(1,7) bond length is 1.26 Å. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Eu(2) and one C(1,7) atom. The O(8)-C(1,7) bond length is 1.26 Å. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Eu(1); one Eu(2); and one C(4,10) atom. The O(9)-C(4,10) bond length is 1.27 Å. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Eu(2) and one C(4,10) atom. The O(10)-C(4,10) bond length is 1.25 Å. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(11) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(11) atom. Linkers: 3 [O]C(=O)/C=C/C([O])=O. Metal clusters: 2 [Eu]. RCSR code: tcs. The MOF has largest included sphere 5.81 A, density 1.51 g/cm3, surface area 2796.31 m2/g, accessible volume 0.42 cm3/g

OWIYUP_clean

(CuC2O4)4(CuC17NH4O6)2(C13H8)3(C5H4)4(C4H3)4(CH)4 is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, thirty-two isobutylene molecules, thirty-two isoprene molecules, twenty-four C13H8 clusters, eight CuC17NH4O6 clusters, and sixteen CuC2O4 clusters. In each C13H8 cluster, there are seven inequivalent C sites. In the first C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(12) atom. The C(18)-C(13) bond length is 1.39 Å. The C(18)-H(12) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-C(1) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(31), and one C(6) atom. The C(1)-C(31) bond length is 1.55 Å. The C(1)-C(6) bond length is 1.39 Å. In the fourth C site, C(6) is bonded in a single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(31) is bonded in a tetrahedral geometry to two equivalent C(1) and two equivalent C(13) atoms. Both C(31)-C(13) bond lengths are 1.55 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(9,11) atom. The C(14)-C(13) bond length is 1.39 Å. The C(14)-H(9,11) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(31) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(9,11) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In each CuC17NH4O6 cluster, Cu(2) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both Cu(2)-O(5) bond lengths are 2.08 Å. Both Cu(2)-O(6) bond lengths are 1.88 Å. Both Cu(2)-O(7) bond lengths are 2.20 Å. There are nine inequivalent C sites. In the first C site, C(22) is bonded in a 3-coordinate geometry to one C(28), one C(29), and one C(4) atom. The C(22)-C(28) bond length is 1.15 Å. The C(22)-C(29) bond length is 1.29 Å. The C(22)-C(4) bond length is 1.45 Å. In the second C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(28), one C(29), one O(5), and one O(6) atom. The C(26)-C(28) bond length is 1.49 Å. The C(26)-C(29) bond length is 1.73 Å. The C(26)-O(5) bond length is 1.30 Å. The C(26)-O(6) bond length is 1.10 Å. In the third C site, C(27) is bonded in a single-bond geometry to one N(1) atom. The C(27)-N(1) bond length is 1.51 Å. In the fourth C site, C(28) is bonded in a 3-coordinate geometry to one C(22), one C(26), and one C(29) atom. The C(28)-C(29) bond length is 1.46 Å. In the fifth C site, C(29) is bonded in a 4-coordinate geometry to one C(22), one C(26), one C(28), and one O(5) atom. The C(29)-O(5) bond length is 1.80 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the seventh C site, C(4) is bonded in a trigonal planar geometry to one C(22), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the eighth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the ninth C site, C(30) is bonded in a 3-coordinate geometry to one N(1) and two equivalent O(7) atoms. The C(30)-N(1) bond length is 1.36 Å. Both C(30)-O(7) bond lengths are 1.06 Å. N(1) is bonded in a trigonal planar geometry to one C(30) and two equivalent C(27) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are three inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2), one C(26), and one C(29) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(26) atom. In the third O site, O(7) is bonded in a 1-coordinate geometry to one Cu(2) and one C(30) atom. In each CuC2O4 cluster, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.90 Å. The Cu(1)-O(2) bond length is 1.93 Å. The Cu(1)-O(3) bond length is 1.95 Å. The Cu(1)-O(4) bond length is 2.00 Å. There are two inequivalent C sites. In the first C site, C(24) is bonded in a 2-coordinate geometry to one O(1) and one O(3) atom. The C(24)-O(1) bond length is 1.26 Å. The C(24)-O(3) bond length is 1.31 Å. In the second C site, C(25) is bonded in a 2-coordinate geometry to one O(2) and one O(4) atom. The C(25)-O(2) bond length is 1.15 Å. The C(25)-O(4) bond length is 1.33 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(24) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(24) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(25) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(25) atom. Linkers: 16 [O]C(=O)/C=C/c1ccc(C(c2ccc(/C=C/C([O])=O)cc2)(c2ccc([C]3[C]4[C]3C4([O])[O])cc2)c2ccc([C]3[C]4[C]3C4([O])[O])cc2)cc1 ,8 [O]C(=O)/C=C/c1ccc(C(c2ccc(/C=C/C([O])=O)cc2)(c2ccc(/C=C/C([O])=O)cc2)c2ccc(/C=C/C([O])=O)cc2)cc1. Metal clusters: 48 [Cu]. The MOF has largest included sphere 8.24 A, density 0.93 g/cm3, surface area 4431.88 m2/g, accessible volume 0.65 cm3/g

UMOVEZ05_clean

CuC21H13O5 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are twelve inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.41 Å. The C(5)-C(8) bond length is 1.49 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.95 Å. In the third C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-C(2) bond length is 1.38 Å. The C(7)-H(4) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.37 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.45 Å. In the seventh C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.39 Å. In the eighth C site, C(12) is bonded in a tetrahedral geometry to three equivalent H(6,7) and one O(3) atom. All C(12)-H(6,7) bond lengths are 0.98 Å. The C(12)-O(3) bond length is 1.47 Å. In the ninth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.27 Å. In the tenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. In the eleventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the twelfth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 9 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.32 A, density 0.56 g/cm3, surface area 4591.26 m2/g, accessible volume 1.22 cm3/g

MIVWAR_clean

CuC18H12(NO)4(CH)8(C5H2O2)2 is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, twelve methyl methacrylate molecules, and six CuC18H12(NO)4 clusters. In two of the CuC18H12(NO)4 clusters, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(5) atoms. Both Cu(2)-N(3) bond lengths are 1.98 Å. Both Cu(2)-N(5) bond lengths are 2.03 Å. There are nine inequivalent C sites. In the first C site, C(19) is bonded in a distorted single-bond geometry to one O(5) atom. The C(19)-O(5) bond length is 1.38 Å. In the second C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(3), and one H(17) atom. The C(25)-C(26) bond length is 1.33 Å. The C(25)-N(3) bond length is 1.32 Å. The C(25)-H(17) bond length is 0.93 Å. In the third C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one H(18) atom. The C(26)-C(27) bond length is 1.36 Å. The C(26)-H(18) bond length is 0.93 Å. In the fourth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(27)-C(28) bond length is 1.34 Å. The C(27)-C(30) bond length is 1.50 Å. In the fifth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one H(19) atom. The C(28)-C(29) bond length is 1.29 Å. The C(28)-H(19) bond length is 0.93 Å. In the sixth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(3), and one H(20) atom. The C(29)-N(3) bond length is 1.35 Å. The C(29)-H(20) bond length is 0.93 Å. In the seventh C site, C(30) is bonded in a bent 120 degrees geometry to one C(27), one O(5), and one O(6) atom. The C(30)-O(5) bond length is 1.30 Å. The C(30)-O(6) bond length is 1.17 Å. In the eighth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(29) atom. The C(43)-N(5) bond length is 1.27 Å. The C(43)-H(29) bond length is 0.93 Å. In the ninth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(32) atom. The C(47)-N(5) bond length is 1.29 Å. The C(47)-H(32) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(25), and one C(29) atom. In the second N site, N(5) is bonded in a trigonal planar geometry to one Cu(2), one C(43), and one C(47) atom. There are six inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the second H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the third H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(29) atom. In the fifth H site, H(29) is bonded in a single-bond geometry to one C(43) atom. In the sixth H site, H(32) is bonded in a single-bond geometry to one C(47) atom. There are two inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one C(19) and one C(30) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(30) atom. In four of the CuC18H12(NO)4 clusters, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(6) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 1.98 Å. The Cu(1)-N(4) bond length is 2.03 Å. The Cu(1)-N(6) bond length is 2.01 Å. There are eighteen inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one O(3) atom. The C(3)-O(3) bond length is 1.39 Å. In the second C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(7)-N(1) bond length is 1.31 Å. The C(7)-H(5) bond length is 0.93 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(11)-N(1) bond length is 1.29 Å. The C(11)-H(8) bond length is 0.93 Å. In the fourth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(13)-N(2) bond length is 1.35 Å. The C(13)-H(9) bond length is 0.93 Å. In the fifth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-H(10) bond length is 0.93 Å. In the sixth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.33 Å. The C(15)-C(18) bond length is 1.49 Å. In the seventh C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(11) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(11) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(2), and one H(12) atom. The C(17)-N(2) bond length is 1.30 Å. The C(17)-H(12) bond length is 0.93 Å. In the ninth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(3), and one O(4) atom. The C(18)-O(3) bond length is 1.29 Å. The C(18)-O(4) bond length is 1.22 Å. In the tenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(21) atom. The C(31)-N(4) bond length is 1.30 Å. The C(31)-H(21) bond length is 0.93 Å. In the eleventh C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(24) atom. The C(35)-N(4) bond length is 1.30 Å. The C(35)-H(24) bond length is 0.93 Å. In the twelfth C site, C(37) is bonded in a distorted single-bond geometry to one O(11) atom. The C(37)-O(11) bond length is 1.40 Å. In the thirteenth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(33) atom. The C(49)-N(6) bond length is 1.32 Å. The C(49)-H(33) bond length is 0.93 Å. In the fourteenth C site, C(50) is bonded in a distorted single-bond geometry to one C(51) and one H(34) atom. The C(50)-C(51) bond length is 1.39 Å. The C(50)-H(34) bond length is 0.93 Å. In the fifteenth C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(54) atom. The C(51)-C(52) bond length is 1.31 Å. The C(51)-C(54) bond length is 1.45 Å. In the sixteenth C site, C(52) is bonded in a distorted single-bond geometry to one C(51), one C(53), and one H(35) atom. The C(52)-C(53) bond length is 1.34 Å. The C(52)-H(35) bond length is 0.93 Å. In the seventeenth C site, C(53) is bonded in a distorted bent 120 degrees geometry to one C(52), one N(6), and one H(36) atom. The C(53)-N(6) bond length is 1.35 Å. The C(53)-H(36) bond length is 0.93 Å. In the eighteenth C site, C(54) is bonded in a bent 120 degrees geometry to one C(51), one O(11), and one O(12) atom. The C(54)-O(11) bond length is 1.33 Å. The C(54)-O(12) bond length is 1.18 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(17) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(31), and one C(35) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(49), and one C(53) atom. There are twelve inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the eighth H site, H(24) is bonded in a single-bond geometry to one C(35) atom. In the ninth H site, H(33) is bonded in a single-bond geometry to one C(49) atom. In the tenth H site, H(34) is bonded in a single-bond geometry to one C(50) atom. In the eleventh H site, H(35) is bonded in a single-bond geometry to one C(52) atom. In the twelfth H site, H(36) is bonded in a single-bond geometry to one C(53) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one C(18) and one C(3) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(18) atom. In the third O site, O(11) is bonded in a bent 120 degrees geometry to one C(37) and one C(54) atom. In the fourth O site, O(12) is bonded in a single-bond geometry to one C(54) atom. Linkers: 12 O=C(Oc1cccc(OC(=O)c2ccncc2)c1)c1ccncc1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 5.82 A, density 1.08 g/cm3, surface area 4917.94 m2/g, accessible volume 0.46 cm3/g

GOSRIP_clean

Fe5P6H3(O6F)4 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(5)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. The Fe(1)-O(1) bond length is 1.97 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 2.03 Å. The Fe(1)-F(1) bond length is 1.99 Å. The Fe(1)-F(2) bond length is 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(3) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. The Fe(2)-O(5) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 1.99 Å. The Fe(2)-O(7) bond length is 2.01 Å. The Fe(2)-O(8) bond length is 2.13 Å. The Fe(2)-F(1) bond length is 2.00 Å. The Fe(2)-F(3) bond length is 1.93 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(4)O4F square pyramid, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Fe(3)-O(10) bond length is 1.94 Å. The Fe(3)-O(11) bond length is 1.99 Å. The Fe(3)-O(12) bond length is 2.03 Å. The Fe(3)-O(13) bond length is 2.16 Å. The Fe(3)-O(8) bond length is 2.21 Å. The Fe(3)-O(9) bond length is 1.93 Å. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(14), one O(15), one O(16), and one F(4) atom to form FeO4F square pyramids that share a cornercorner with one Fe(5)O4F2 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-64°. The Fe(4)-O(13) bond length is 2.18 Å. The Fe(4)-O(14) bond length is 1.95 Å. The Fe(4)-O(15) bond length is 1.96 Å. The Fe(4)-O(16) bond length is 1.97 Å. The Fe(4)-F(4) bond length is 2.06 Å. In the fifth Fe site, Fe(5) is bonded to one O(17), one O(18), one O(19), one O(20), one F(2), and one F(4) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(4)O4F square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The Fe(5)-O(17) bond length is 1.97 Å. The Fe(5)-O(18) bond length is 1.98 Å. The Fe(5)-O(19) bond length is 1.98 Å. The Fe(5)-O(20) bond length is 1.99 Å. The Fe(5)-F(2) bond length is 2.06 Å. The Fe(5)-F(4) bond length is 2.05 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra and a cornercorner with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(18) bond length is 1.54 Å. The P(1)-O(21) bond length is 1.51 Å. The P(1)-O(22) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(12), one O(23), one O(3), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F2 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The P(2)-O(12) bond length is 1.52 Å. The P(2)-O(23) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(13), one O(19), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(5)O4F2 octahedra, a cornercorner with one Fe(4)O4F square pyramid, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. The P(3)-O(13) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(15), one O(16), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra and corners with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles are 48°. The P(4)-O(10) bond length is 1.57 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.54 Å. The P(4)-O(24) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(17), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(5)O4F2 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. The P(5)-O(17) bond length is 1.53 Å. The P(5)-O(2) bond length is 1.55 Å. The P(5)-O(7) bond length is 1.55 Å. The P(5)-O(9) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(11), one O(14), one O(20), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(5)O4F2 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Fe(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 42-50°. The P(6)-O(11) bond length is 1.54 Å. The P(6)-O(14) bond length is 1.54 Å. The P(6)-O(20) bond length is 1.54 Å. The P(6)-O(5) bond length is 1.55 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(22) atom. The H(1)-O(22) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(23) atom. The H(2)-O(23) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(24) atom. The H(3)-O(24) bond length is 0.82 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Fe(4) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Fe(5) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(5) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one P(1) atom. In the twenty-second O site, O(22) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the twenty-third O site, O(23) is bonded in a water-like geometry to one P(2) and one H(2) atom. In the twenty-fourth O site, O(24) is bonded in a water-like geometry to one P(4) and one H(3) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(5) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one Fe(5) atom. Linkers: 12 [O]P([O])([O])=O ,12 [O]P([O])(=O)O. Metal clusters: 20 [Fe]. The MOF has largest included sphere 4.37 A, density 1.81 g/cm3, surface area 2458.36 m2/g, accessible volume 0.28 cm3/g

VOBQEK_clean

MnH4(C2O)4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one MnH4(C2O)4 cluster. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.13 Å. The Mn(1)-O(2) bond length is 2.08 Å. The Mn(1)-O(5) bond length is 2.20 Å. The Mn(1)-O(6) bond length is 2.41 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Mn(2)-O(3) bond lengths are 2.16 Å. Both Mn(2)-O(4) bond lengths are 2.15 Å. Both Mn(2)-O(5) bond lengths are 2.21 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(8) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(5) bond length is 1.51 Å. The C(1)-C(8) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(6) atom. The C(2)-H(6) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(3)-C(11) bond length is 1.40 Å. The C(3)-C(7) bond length is 1.51 Å. The C(3)-C(9) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(4)-C(6) bond length is 1.39 Å. The C(4)-H(5) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(4) atom. The C(5)-O(2) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(4) atom. The C(6)-C(10) bond length is 1.49 Å. The C(6)-C(12) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(3) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(3) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(10)-O(5) bond length is 1.28 Å. The C(10)-O(6) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(11)-H(1) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(12)-H(4) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mn(1) and one C(10) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Mn]2(O1)O[C]O[Mn]1(O[C]O2)O[C]O[Mn]2(O[C]O2)O[C]O1. RCSR code: pcu. The MOF has largest included sphere 4.28 A, density 1.25 g/cm3, surface area 3990.63 m2/g, accessible volume 0.40 cm3/g

UXEDIL_clean

ErH4(CO2)4 crystallizes in the orthorhombic C222_1 space group. Er(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Er(1)-O(1) bond lengths are 2.33 Å. Both Er(1)-O(2) bond lengths are 2.39 Å. Both Er(1)-O(3) bond lengths are 2.40 Å. Both Er(1)-O(4) bond lengths are 2.28 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(3) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(3) bond lengths are 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3) and two equivalent O(4) atoms. The C(3)-H(3) bond length is 0.93 Å. Both C(3)-O(4) bond lengths are 1.23 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Er(1) and one C(3) atom. Linkers: 14 [O]C=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 3.95 A, density 2.24 g/cm3, surface area 2490.27 m2/g, accessible volume 0.15 cm3/g

KAVTEI_clean

Cd3C32H20(NO3)4(CH)16(CH2)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, sixteen isobutylene molecules, and four Cd3C32H20(NO3)4 clusters. In each Cd3C32H20(NO3)4 cluster, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(2), one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form edge-sharing CdN2O5 pentagonal bipyramids. The Cd(1)-N(1) bond length is 2.32 Å. The Cd(1)-N(2) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.51 Å. The Cd(1)-O(2) bond length is 2.35 Å. The Cd(1)-O(4) bond length is 2.26 Å. The Cd(1)-O(5) bond length is 2.35 Å. The Cd(1)-O(6) bond length is 2.48 Å. In the second Cd site, Cd(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing CdO6 octahedra. Both Cd(2)-O(1) bond lengths are 2.38 Å. Both Cd(2)-O(3) bond lengths are 2.21 Å. Both Cd(2)-O(6) bond lengths are 2.31 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(11) bond length is 1.41 Å. The C(9)-C(12) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(9) and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.27 Å. The C(12)-O(6) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(13)-N(1) bond length is 1.35 Å. The C(13)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(17)-N(1) bond length is 1.32 Å. The C(17)-H(10) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(18)-N(2) bond length is 1.33 Å. The C(18)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(22)-N(2) bond length is 1.32 Å. The C(22)-H(14) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(17) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(18), and one C(22) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(8) atom. In the fourth O site, O(5) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. In the fifth O site, O(6) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(12) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(8) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)cc1 ,8 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 4 [C]1O[Cd]2O[C]O[Cd]34(O1)(O[C]O2)O[C]O[Cd](O[C]O3)O[C]O4. The MOF has largest included sphere 5.70 A, density 1.19 g/cm3, surface area 4239.13 m2/g, accessible volume 0.46 cm3/g

MULXOH_clean

La(CO2)3(CH)3(CH2)6 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules, twenty-four 02329_fluka molecules, and two La(CO2)3 clusters. In each La(CO2)3 cluster, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The La(1)-O(1) bond length is 2.50 Å. The La(1)-O(3) bond length is 2.61 Å. The La(1)-O(4) bond length is 2.58 Å. The La(1)-O(5) bond length is 2.53 Å. The La(1)-O(6) bond length is 2.63 Å. There is one shorter (2.48 Å) and one longer (2.67 Å) La(1)-O(2) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(5) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(5) bond length is 1.25 Å. In the second C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(11)-O(3) bond length is 1.25 Å. The C(11)-O(4) bond length is 1.24 Å. In the third C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(6) atom. The C(12)-O(2) bond length is 1.26 Å. The C(12)-O(6) bond length is 1.24 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(12) atom. In the third O site, O(3) is bonded in a single-bond geometry to one La(1) and one C(11) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one La(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one La(1) and one C(12) atom. Linkers: 6 [O]C(=O)[C@H]1CC[C@H](C([O])=O)CC1. Metal clusters: 2 [C]1O[La]234(O1)O[C]O[La]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 5.40 A, density 1.21 g/cm3, surface area 3685.34 m2/g, accessible volume 0.50 cm3/g

IBUCOA_clean

CHPbC7H4O5H2(CO)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 02329_fluka molecules, four methoxyacetic acid molecules, and four PbC7H4O5 clusters. In each PbC7H4O5 cluster, Pb(1) is bonded in a distorted L-shaped geometry to one O(3) and one O(4) atom. The Pb(1)-O(3) bond length is 2.33 Å. The Pb(1)-O(4) bond length is 2.37 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(9) atom. The C(1)-C(10) bond length is 1.51 Å. The C(1)-C(4) bond length is 1.37 Å. The C(1)-C(9) bond length is 1.42 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one O(8) atom. The C(2)-O(8) bond length is 1.41 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one C(11); two equivalent H(4,5); and one O(8) atom. The C(6)-C(11) bond length is 1.50 Å. Both C(6)-H(4,5) bond lengths are 0.97 Å. The C(6)-O(8) bond length is 1.44 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(1) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(4) atom. The C(10)-O(2) bond length is 1.23 Å. The C(10)-O(4) bond length is 1.26 Å. In the seventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(6), one O(3), and one O(5) atom. The C(11)-O(3) bond length is 1.25 Å. The C(11)-O(5) bond length is 1.26 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(4,5) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(9) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(10) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to one Pb(1) and one C(11) atom. In the third O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one C(10) atom. In the fourth O site, O(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth O site, O(8) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. Linkers: 2 [O]C(=O)COc1cc(OCC([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Pb]O[C]=O. The MOF has largest included sphere 5.41 A, density 1.28 g/cm3, surface area 3495.32 m2/g, accessible volume 0.43 cm3/g

TETWEW_clean

Na2Mo12Zn2P8O51 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(22), one O(29), and one O(42) atom. The Na(1)-O(22) bond length is 2.61 Å. The Na(1)-O(29) bond length is 2.44 Å. The Na(1)-O(42) bond length is 2.41 Å. In the second Na site, Na(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form NaO6 octahedra that share corners with two equivalent Mo(1)O5 square pyramids, corners with two equivalent Mo(10)O5 square pyramids, corners with two equivalent Mo(6)O5 square pyramids, and corners with two equivalent Mo(9)O5 square pyramids. Both Na(2)-O(3) bond lengths are 2.35 Å. Both Na(2)-O(5) bond lengths are 2.29 Å. Both Na(2)-O(8) bond lengths are 2.24 Å. In the third Na site, Na(3) is bonded to two equivalent O(10), two equivalent O(16), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Mo(12)O5 square pyramids, corners with two equivalent Mo(3)O5 square pyramids, and corners with two equivalent Mo(5)O5 square pyramids. Both Na(3)-O(10) bond lengths are 2.30 Å. Both Na(3)-O(16) bond lengths are 2.26 Å. Both Na(3)-O(2) bond lengths are 2.33 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(12), one O(27), one O(3), and one O(38) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Mo(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(1)-O(1) bond length is 1.96 Å. The Mo(1)-O(12) bond length is 2.08 Å. The Mo(1)-O(27) bond length is 2.13 Å. The Mo(1)-O(3) bond length is 1.96 Å. The Mo(1)-O(38) bond length is 2.32 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(2), one O(25), one O(39), one O(4), and one O(45) atom. The Mo(2)-O(2) bond length is 1.96 Å. The Mo(2)-O(25) bond length is 2.30 Å. The Mo(2)-O(39) bond length is 2.12 Å. The Mo(2)-O(4) bond length is 1.95 Å. The Mo(2)-O(45) bond length is 2.10 Å. In the third Mo site, Mo(3) is bonded to one O(15), one O(2), one O(35), one O(4), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 49°. The Mo(3)-O(15) bond length is 2.29 Å. The Mo(3)-O(2) bond length is 1.96 Å. The Mo(3)-O(35) bond length is 2.12 Å. The Mo(3)-O(4) bond length is 1.96 Å. The Mo(3)-O(9) bond length is 2.08 Å. In the fourth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one O(1), one O(20), one O(3), one O(32), and one O(43) atom. The Mo(4)-O(1) bond length is 1.96 Å. The Mo(4)-O(20) bond length is 2.12 Å. The Mo(4)-O(3) bond length is 1.95 Å. The Mo(4)-O(32) bond length is 2.08 Å. The Mo(4)-O(43) bond length is 2.29 Å. In the fifth Mo site, Mo(5) is bonded to one O(10), one O(14), one O(15), one O(35), and one O(6) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 49°. The Mo(5)-O(10) bond length is 1.94 Å. The Mo(5)-O(14) bond length is 2.08 Å. The Mo(5)-O(15) bond length is 2.31 Å. The Mo(5)-O(35) bond length is 2.12 Å. The Mo(5)-O(6) bond length is 1.96 Å. In the sixth Mo site, Mo(6) is bonded to one O(17), one O(21), one O(42), one O(46), and one O(8) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one Mo(10)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(6)-O(17) bond length is 2.11 Å. The Mo(6)-O(21) bond length is 1.96 Å. The Mo(6)-O(42) bond length is 2.06 Å. The Mo(6)-O(46) bond length is 2.30 Å. The Mo(6)-O(8) bond length is 1.95 Å. In the seventh Mo site, Mo(7) is bonded in a 5-coordinate geometry to one O(10), one O(31), one O(36), one O(40), and one O(6) atom. The Mo(7)-O(10) bond length is 1.95 Å. The Mo(7)-O(31) bond length is 2.06 Å. The Mo(7)-O(36) bond length is 2.30 Å. The Mo(7)-O(40) bond length is 2.14 Å. The Mo(7)-O(6) bond length is 1.96 Å. In the eighth Mo site, Mo(8) is bonded in a 5-coordinate geometry to one O(17), one O(28), one O(46), one O(5), and one O(7) atom. The Mo(8)-O(17) bond length is 2.14 Å. The Mo(8)-O(28) bond length is 2.05 Å. The Mo(8)-O(46) bond length is 2.31 Å. The Mo(8)-O(5) bond length is 1.95 Å. The Mo(8)-O(7) bond length is 1.96 Å. In the ninth Mo site, Mo(9) is bonded to one O(27), one O(30), one O(38), one O(5), and one O(7) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Mo(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(9)-O(27) bond length is 2.11 Å. The Mo(9)-O(30) bond length is 2.08 Å. The Mo(9)-O(38) bond length is 2.32 Å. The Mo(9)-O(5) bond length is 1.96 Å. The Mo(9)-O(7) bond length is 1.97 Å. In the tenth Mo site, Mo(10) is bonded to one O(20), one O(21), one O(33), one O(43), and one O(8) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(10)-O(20) bond length is 2.10 Å. The Mo(10)-O(21) bond length is 1.96 Å. The Mo(10)-O(33) bond length is 2.06 Å. The Mo(10)-O(43) bond length is 2.30 Å. The Mo(10)-O(8) bond length is 1.95 Å. In the eleventh Mo site, Mo(11) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(22), one O(29), one O(36), and one O(40) atom. The Mo(11)-O(16) bond length is 1.95 Å. The Mo(11)-O(18) bond length is 1.96 Å. The Mo(11)-O(22) bond length is 1.68 Å. The Mo(11)-O(29) bond length is 2.06 Å. The Mo(11)-O(36) bond length is 2.29 Å. The Mo(11)-O(40) bond length is 2.13 Å. In the twelfth Mo site, Mo(12) is bonded to one O(13), one O(16), one O(18), one O(25), and one O(39) atom to form distorted MoO5 square pyramids that share a cornercorner with one Na(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Mo(12)-O(13) bond length is 2.08 Å. The Mo(12)-O(16) bond length is 1.95 Å. The Mo(12)-O(18) bond length is 1.96 Å. The Mo(12)-O(25) bond length is 2.28 Å. The Mo(12)-O(39) bond length is 2.12 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(19), one O(24), one O(26), and one O(44) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Zn(1)-O(19) bond length is 1.97 Å. The Zn(1)-O(24) bond length is 1.95 Å. The Zn(1)-O(26) bond length is 1.95 Å. The Zn(1)-O(44) bond length is 1.89 Å. In the second Zn site, Zn(2) is bonded to one O(23), one O(41), one O(47), and one O(50) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The Zn(2)-O(23) bond length is 1.96 Å. The Zn(2)-O(41) bond length is 1.88 Å. The Zn(2)-O(47) bond length is 1.95 Å. The Zn(2)-O(50) bond length is 1.95 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(38), one O(43), and one O(46) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(10)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, a cornercorner with one Mo(9)O5 square pyramid, and a cornercorner with one Zn(2)O4 tetrahedra. The P(1)-O(23) bond length is 1.55 Å. The P(1)-O(38) bond length is 1.53 Å. The P(1)-O(43) bond length is 1.54 Å. The P(1)-O(46) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(19), one O(32), one O(33), and one O(51) atom to form PO4 tetrahedra that share a cornercorner with one Mo(10)O5 square pyramid and a cornercorner with one Zn(1)O4 tetrahedra. The P(2)-O(19) bond length is 1.51 Å. The P(2)-O(32) bond length is 1.52 Å. The P(2)-O(33) bond length is 1.53 Å. The P(2)-O(51) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(28), one O(41), one O(42), and one O(49) atom to form PO4 tetrahedra that share a cornercorner with one Mo(6)O5 square pyramid and a cornercorner with one Zn(2)O4 tetrahedra. The P(3)-O(28) bond length is 1.55 Å. The P(3)-O(41) bond length is 1.53 Å. The P(3)-O(42) bond length is 1.55 Å. The P(3)-O(49) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(26), and one O(30) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(9)O5 square pyramid, and a cornercorner with one Zn(1)O4 tetrahedra. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(26) bond length is 1.52 Å. The P(4)-O(30) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(15), one O(24), one O(25), and one O(36) atom to form PO4 tetrahedra that share a cornercorner with one Mo(12)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Zn(1)O4 tetrahedra. The P(5)-O(15) bond length is 1.54 Å. The P(5)-O(24) bond length is 1.52 Å. The P(5)-O(25) bond length is 1.54 Å. The P(5)-O(36) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one O(13), one O(45), one O(47), and one O(48) atom to form PO4 tetrahedra that share a cornercorner with one Mo(12)O5 square pyramid and a cornercorner with one Zn(2)O4 tetrahedra. The P(6)-O(13) bond length is 1.53 Å. The P(6)-O(45) bond length is 1.53 Å. The P(6)-O(47) bond length is 1.52 Å. The P(6)-O(48) bond length is 1.55 Å. In the seventh P site, P(7) is bonded to one O(14), one O(34), one O(50), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Zn(2)O4 tetrahedra. The P(7)-O(14) bond length is 1.53 Å. The P(7)-O(34) bond length is 1.54 Å. The P(7)-O(50) bond length is 1.52 Å. The P(7)-O(9) bond length is 1.54 Å. In the eighth P site, P(8) is bonded to one O(29), one O(31), one O(37), and one O(44) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra. The P(8)-O(29) bond length is 1.54 Å. The P(8)-O(31) bond length is 1.55 Å. The P(8)-O(37) bond length is 1.52 Å. The P(8)-O(44) bond length is 1.53 Å. There are fifty-one inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mo(1) and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(3), one Mo(2), and one Mo(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(2), one Mo(1), and one Mo(4) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Mo(2) and one Mo(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(2), one Mo(8), and one Mo(9) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mo(5) and one Mo(7) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Mo(8) and one Mo(9) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Na(2), one Mo(10), and one Mo(6) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(3) and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Na(3), one Mo(5), and one Mo(7) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mo(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(12) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mo(5) and one P(7) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(5), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Na(3), one Mo(11), and one Mo(12) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mo(6) and one Mo(8) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Mo(11) and one Mo(12) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Mo(10) and one Mo(4) atom. In the twenty-first O site, O(21) is bonded in an L-shaped geometry to one Mo(10) and one Mo(6) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Na(1) and one Mo(11) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(5) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one Mo(12), one Mo(2), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(9) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one Mo(8) and one P(3) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Na(1), one Mo(11), and one P(8) atom. In the thirtieth O site, O(30) is bonded in a distorted single-bond geometry to one Mo(9) and one P(4) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one Mo(7) and one P(8) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one Mo(4) and one P(2) atom. In the thirty-third O site, O(33) is bonded in a distorted single-bond geometry to one Mo(10) and one P(2) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one P(7) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(5) atom. In the thirty-sixth O site, O(36) is bonded in a distorted single-bond geometry to one Mo(11), one Mo(7), and one P(5) atom. In the thirty-seventh O site, O(37) is bonded in a single-bond geometry to one P(8) atom. In the thirty-eighth O site, O(38) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(9), and one P(1) atom. In the thirty-ninth O site, O(39) is bonded in a bent 120 degrees geometry to one Mo(12) and one Mo(2) atom. In the fortieth O site, O(40) is bonded in a bent 120 degrees geometry to one Mo(11) and one Mo(7) atom. In the forty-first O site, O(41) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(3) atom. In the forty-second O site, O(42) is bonded in a 3-coordinate geometry to one Na(1), one Mo(6), and one P(3) atom. In the forty-third O site, O(43) is bonded in a distorted single-bond geometry to one Mo(10), one Mo(4), and one P(1) atom. In the forty-fourth O site, O(44) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(8) atom. In the forty-fifth O site, O(45) is bonded in a distorted single-bond geometry to one Mo(2) and one P(6) atom. In the forty-sixth O site, O(46) is bonded in a distorted single-bond geometry to one Mo(6), one Mo(8), and one P(1) atom. In the forty-seventh O site, O(47) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(6) atom. In the forty-eighth O site, O(48) is bonded in a single-bond geometry to one P(6) atom. In the forty-ninth O site, O(49) is bonded in a single-bond geometry to one P(3) atom. In the fiftieth O site, O(50) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(7) atom. In the fifty-first O site, O(51) is bonded in a single-bond geometry to one P(2) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 4 [Na] ,4 [Zn] ,24 [Mo]. The MOF has largest included sphere 6.01 A, density 2.03 g/cm3, surface area 1874.72 m2/g, accessible volume 0.23 cm3/g

XAPDAU_clean

ZnC4H4(NI)2(C4NH2)2 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen C4NH2 clusters and twenty-four ZnC4H4(NI)2 clusters. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2,3) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.49 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(4)-H(2,3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one N(4) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-N(4) bond length is 1.33 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one N(3) atom. The C(7)-C(9) bond length is 1.49 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-N(3) bond length is 1.34 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one N(4) atom. The C(8)-C(14) bond length is 1.48 Å. The C(8)-N(3) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.34 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(7) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(13) bond length is 1.38 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(8) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(18) bond length is 1.39 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(18)-H(12) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. There are five inequivalent H sites. In the first H site, H(2,3) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-H(14) bond length is 0.95 Å. In the second C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(24) bond length is 1.48 Å. In the third C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(22)-H(15) bond length is 0.95 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(8) atom. The C(24)-N(10) bond length is 1.34 Å. The C(24)-N(8) bond length is 1.33 Å. In the fifth C site, C(25) is bonded in a trigonal planar geometry to one C(29), one N(8), and one N(9) atom. The C(25)-C(29) bond length is 1.50 Å. The C(25)-N(8) bond length is 1.33 Å. The C(25)-N(9) bond length is 1.34 Å. In the sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(34), one N(10), and one N(9) atom. The C(26)-C(34) bond length is 1.48 Å. The C(26)-N(10) bond length is 1.34 Å. The C(26)-N(9) bond length is 1.34 Å. In the seventh C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(18) bond length is 0.95 Å. In the eighth C site, C(29) is bonded in a trigonal planar geometry to one C(25), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.39 Å. In the ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(19) atom. The C(30)-H(19) bond length is 0.95 Å. In the tenth C site, C(33) is bonded in a distorted single-bond geometry to one C(34) and one H(22) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-H(22) bond length is 0.95 Å. In the eleventh C site, C(34) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(35) atom. The C(34)-C(35) bond length is 1.39 Å. In the twelfth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(8) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. In the second N site, N(9) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(26) atom. There are six inequivalent H sites. In the first H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the fifth H site, H(22) is bonded in a single-bond geometry to one C(33) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(7), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-N(7) bond length is 2.05 Å. The Zn(1)-I(1) bond length is 2.56 Å. The Zn(1)-I(2) bond length is 2.55 Å. There are four inequivalent C sites. In the first C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.95 Å. In the second C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(16) atom. The C(23)-N(7) bond length is 1.34 Å. The C(23)-H(16) bond length is 0.95 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(23) atom. There are four inequivalent H sites. In the first H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.23 A, density 1.21 g/cm3, surface area 3345.09 m2/g, accessible volume 0.51 cm3/g

LIQFEY_clean

Cd3H12(C9O4)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.27 Å. The Cd(1)-O(3) bond length is 2.24 Å. The Cd(1)-O(5) bond length is 2.18 Å. The Cd(1)-O(7) bond length is 2.31 Å. The Cd(1)-O(8) bond length is 2.33 Å. In the second Cd site, Cd(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both Cd(2)-O(1) bond lengths are 2.31 Å. Both Cd(2)-O(4) bond lengths are 2.28 Å. Both Cd(2)-O(6) bond lengths are 2.27 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.28 Å. The C(7)-O(2) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(10) and one C(5) atom. The C(9)-C(10) bond length is 1.20 Å. In the tenth C site, C(10) is bonded in a linear geometry to one C(15) and one C(9) atom. The C(10)-C(15) bond length is 1.44 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(17) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.38 Å. The C(11)-C(17) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(5) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(16) atom. The C(15)-C(16) bond length is 1.38 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.24 Å. The C(17)-O(6) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(18)-O(7) bond length is 1.25 Å. The C(18)-O(8) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(17) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Cd(1) and one C(18) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Cd(1) and one C(18) atom. Linkers: 2 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 1 O=[C]O[Cd]12(O[C]O[Cd]3(O[C]O1)O[C]O[Cd]1(O[C]=O)(O[C]O3)O[C]O1)O[C]O2. RCSR code: flu. The MOF has largest included sphere 5.33 A, density 1.45 g/cm3, surface area 3453.33 m2/g, accessible volume 0.39 cm3/g

YONNAR_clean

Zn6C45H17O22 crystallizes in the orthorhombic Pca2_1 space group. There are twelve inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(18), one O(41), and one O(9) atom. The Zn(1)-O(18) bond length is 2.12 Å. The Zn(1)-O(41) bond length is 2.06 Å. The Zn(1)-O(9) bond length is 2.10 Å. In the second Zn site, Zn(2) is bonded to one O(10), one O(38), one O(42), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(10) bond length is 1.98 Å. The Zn(2)-O(38) bond length is 1.95 Å. The Zn(2)-O(42) bond length is 1.95 Å. The Zn(2)-O(9) bond length is 1.97 Å. In the third Zn site, Zn(3) is bonded to one O(11), one O(19), one O(21), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(11) bond length is 1.99 Å. The Zn(3)-O(19) bond length is 1.92 Å. The Zn(3)-O(21) bond length is 1.93 Å. The Zn(3)-O(9) bond length is 1.98 Å. In the fourth Zn site, Zn(4) is bonded in a rectangular see-saw-like geometry to one O(13), one O(34), one O(6), and one O(8) atom. The Zn(4)-O(13) bond length is 2.12 Å. The Zn(4)-O(34) bond length is 2.09 Å. The Zn(4)-O(6) bond length is 2.04 Å. The Zn(4)-O(8) bond length is 2.08 Å. In the fifth Zn site, Zn(5) is bonded in a tetrahedral geometry to one O(34), one O(35), one O(40), and one O(7) atom. The Zn(5)-O(34) bond length is 1.96 Å. The Zn(5)-O(35) bond length is 1.98 Å. The Zn(5)-O(40) bond length is 1.94 Å. The Zn(5)-O(7) bond length is 1.95 Å. In the sixth Zn site, Zn(6) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(34), and one O(36) atom. The Zn(6)-O(12) bond length is 1.93 Å. The Zn(6)-O(34) bond length is 1.93 Å. The Zn(6)-O(36) bond length is 1.93 Å. In the seventh Zn site, Zn(7) is bonded in a 3-coordinate geometry to one O(28), one O(3), and one O(43) atom. The Zn(7)-O(28) bond length is 2.06 Å. The Zn(7)-O(3) bond length is 2.16 Å. The Zn(7)-O(43) bond length is 2.10 Å. In the eighth Zn site, Zn(8) is bonded in a 5-coordinate geometry to one O(14), one O(29), one O(32), one O(33), and one O(43) atom. The Zn(8)-O(14) bond length is 2.00 Å. The Zn(8)-O(29) bond length is 1.95 Å. The Zn(8)-O(32) bond length is 2.44 Å. The Zn(8)-O(33) bond length is 2.00 Å. The Zn(8)-O(43) bond length is 1.97 Å. In the ninth Zn site, Zn(9) is bonded in a tetrahedral geometry to one O(15), one O(2), one O(4), and one O(43) atom. The Zn(9)-O(15) bond length is 1.99 Å. The Zn(9)-O(2) bond length is 1.92 Å. The Zn(9)-O(4) bond length is 1.94 Å. The Zn(9)-O(43) bond length is 1.96 Å. In the tenth Zn site, Zn(10) is bonded in a rectangular see-saw-like geometry to one O(17), one O(23), one O(25), and one O(44) atom. The Zn(10)-O(17) bond length is 2.01 Å. The Zn(10)-O(23) bond length is 2.05 Å. The Zn(10)-O(25) bond length is 2.04 Å. The Zn(10)-O(44) bond length is 2.08 Å. In the eleventh Zn site, Zn(11) is bonded in a tetrahedral geometry to one O(22), one O(27), one O(30), and one O(44) atom. The Zn(11)-O(22) bond length is 1.93 Å. The Zn(11)-O(27) bond length is 1.99 Å. The Zn(11)-O(30) bond length is 1.92 Å. The Zn(11)-O(44) bond length is 1.96 Å. In the twelfth Zn site, Zn(12) is bonded in a distorted trigonal non-coplanar geometry to one O(24), one O(26), and one O(44) atom. The Zn(12)-O(24) bond length is 1.91 Å. The Zn(12)-O(26) bond length is 1.95 Å. The Zn(12)-O(44) bond length is 1.94 Å. There are ninety inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(17), one C(2), and one C(6) atom. The C(1)-C(17) bond length is 1.45 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(7) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.22 Å. The C(7)-O(2) bond length is 1.31 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(18) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.40 Å. The C(9)-C(18) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(15) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(6) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.27 Å. The C(16)-O(8) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a linear geometry to one C(1) and one C(18) atom. The C(17)-C(18) bond length is 1.18 Å. In the eighteenth C site, C(18) is bonded in a linear geometry to one C(17) and one C(9) atom. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(35) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.37 Å. The C(19)-C(35) bond length is 1.42 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(8) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(25) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(25) bond length is 1.50 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(9) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(9) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(26) bond length is 1.50 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(10) atom. The C(24)-H(10) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(10), and one O(11) atom. The C(25)-O(10) bond length is 1.24 Å. The C(25)-O(11) bond length is 1.27 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(12), and one O(13) atom. The C(26)-O(12) bond length is 1.27 Å. The C(26)-O(13) bond length is 1.22 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(28), one C(32), and one C(36) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-C(32) bond length is 1.38 Å. The C(27)-C(36) bond length is 1.43 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one H(11) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(11) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(33) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-C(33) bond length is 1.54 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(12) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-H(12) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.41 Å. The C(31)-C(34) bond length is 1.52 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(27), one C(31), and one H(13) atom. The C(32)-H(13) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(14), and one O(15) atom. The C(33)-O(14) bond length is 1.24 Å. The C(33)-O(15) bond length is 1.24 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(16), and one O(17) atom. The C(34)-O(16) bond length is 1.23 Å. The C(34)-O(17) bond length is 1.27 Å. In the thirty-fifth C site, C(35) is bonded in a linear geometry to one C(19) and one C(36) atom. The C(35)-C(36) bond length is 1.21 Å. In the thirty-sixth C site, C(36) is bonded in a linear geometry to one C(27) and one C(35) atom. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(38), one C(42), and one C(53) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-C(42) bond length is 1.39 Å. The C(37)-C(53) bond length is 1.41 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(39), and one H(14) atom. The C(38)-C(39) bond length is 1.40 Å. The C(38)-H(14) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(43) atom. The C(39)-C(40) bond length is 1.40 Å. The C(39)-C(43) bond length is 1.52 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(39), one C(41), and one H(15) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-H(15) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(44) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-C(44) bond length is 1.51 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(37), one C(41), and one H(16) atom. The C(42)-H(16) bond length is 0.93 Å. In the forty-third C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(18), and one O(19) atom. The C(43)-O(18) bond length is 1.23 Å. The C(43)-O(19) bond length is 1.28 Å. In the forty-fourth C site, C(44) is bonded in a bent 120 degrees geometry to one C(41), one O(20), and one O(21) atom. The C(44)-O(20) bond length is 1.25 Å. The C(44)-O(21) bond length is 1.28 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(46), one C(50), and one C(54) atom. The C(45)-C(46) bond length is 1.35 Å. The C(45)-C(50) bond length is 1.42 Å. The C(45)-C(54) bond length is 1.43 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(45), one C(47), and one H(17) atom. The C(46)-C(47) bond length is 1.40 Å. The C(46)-H(17) bond length is 0.93 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(46), one C(48), and one C(51) atom. The C(47)-C(48) bond length is 1.40 Å. The C(47)-C(51) bond length is 1.46 Å. In the forty-eighth C site, C(48) is bonded in a distorted single-bond geometry to one C(47), one C(49), and one H(18) atom. The C(48)-C(49) bond length is 1.36 Å. The C(48)-H(18) bond length is 0.93 Å. In the forty-ninth C site, C(49) is bonded in a trigonal planar geometry to one C(48), one C(50), and one C(52) atom. The C(49)-C(50) bond length is 1.36 Å. The C(49)-C(52) bond length is 1.50 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(45), one C(49), and one H(19) atom. The C(50)-H(19) bond length is 0.93 Å. In the fifty-first C site, C(51) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(22), and one O(23) atom. The C(51)-O(22) bond length is 1.27 Å. The C(51)-O(23) bond length is 1.24 Å. In the fifty-second C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(49), one O(24), and one O(25) atom. The C(52)-O(24) bond length is 1.28 Å. The C(52)-O(25) bond length is 1.25 Å. In the fifty-third C site, C(53) is bonded in a linear geometry to one C(37) and one C(54) atom. The C(53)-C(54) bond length is 1.21 Å. In the fifty-fourth C site, C(54) is bonded in a linear geometry to one C(45) and one C(53) atom. In the fifty-fifth C site, C(55) is bonded in a trigonal planar geometry to one C(56), one C(60), and one C(71) atom. The C(55)-C(56) bond length is 1.38 Å. The C(55)-C(60) bond length is 1.42 Å. The C(55)-C(71) bond length is 1.43 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(55), one C(57), and one H(20) atom. The C(56)-C(57) bond length is 1.36 Å. The C(56)-H(20) bond length is 0.93 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(56), one C(58), and one C(61) atom. The C(57)-C(58) bond length is 1.40 Å. The C(57)-C(61) bond length is 1.55 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(57), one C(59), and one H(21) atom. The C(58)-C(59) bond length is 1.40 Å. The C(58)-H(21) bond length is 0.93 Å. In the fifty-ninth C site, C(59) is bonded in a trigonal planar geometry to one C(58), one C(60), and one C(62) atom. The C(59)-C(60) bond length is 1.38 Å. The C(59)-C(62) bond length is 1.50 Å. In the sixtieth C site, C(60) is bonded in a distorted single-bond geometry to one C(55), one C(59), and one H(22) atom. The C(60)-H(22) bond length is 0.93 Å. In the sixty-first C site, C(61) is bonded in a distorted bent 120 degrees geometry to one C(57), one O(26), and one O(27) atom. The C(61)-O(26) bond length is 1.27 Å. The C(61)-O(27) bond length is 1.24 Å. In the sixty-second C site, C(62) is bonded in a distorted bent 120 degrees geometry to one C(59), one O(28), and one O(29) atom. The C(62)-O(28) bond length is 1.23 Å. The C(62)-O(29) bond length is 1.27 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(64), one C(68), and one C(72) atom. The C(63)-C(64) bond length is 1.39 Å. The C(63)-C(68) bond length is 1.41 Å. The C(63)-C(72) bond length is 1.44 Å. In the sixty-fourth C site, C(64) is bonded in a distorted single-bond geometry to one C(63), one C(65), and one H(23) atom. The C(64)-C(65) bond length is 1.39 Å. The C(64)-H(23) bond length is 0.93 Å. In the sixty-fifth C site, C(65) is bonded in a trigonal planar geometry to one C(64), one C(66), and one C(69) atom. The C(65)-C(66) bond length is 1.36 Å. The C(65)-C(69) bond length is 1.50 Å. In the sixty-sixth C site, C(66) is bonded in a distorted single-bond geometry to one C(65), one C(67), and one H(24) atom. The C(66)-C(67) bond length is 1.39 Å. The C(66)-H(24) bond length is 0.93 Å. In the sixty-seventh C site, C(67) is bonded in a trigonal planar geometry to one C(66), one C(68), and one C(70) atom. The C(67)-C(68) bond length is 1.38 Å. The C(67)-C(70) bond length is 1.50 Å. In the sixty-eighth C site, C(68) is bonded in a distorted single-bond geometry to one C(63), one C(67), and one H(25) atom. The C(68)-H(25) bond length is 0.93 Å. In the sixty-ninth C site, C(69) is bonded in a bent 120 degrees geometry to one C(65), one O(30), and one O(31) atom. The C(69)-O(30) bond length is 1.24 Å. The C(69)-O(31) bond length is 1.23 Å. In the seventieth C site, C(70) is bonded in a bent 120 degrees geometry to one C(67), one O(32), and one O(33) atom. The C(70)-O(32) bond length is 1.25 Å. The C(70)-O(33) bond length is 1.28 Å. In the seventy-first C site, C(71) is bonded in a linear geometry to one C(55) and one C(72) atom. The C(71)-C(72) bond length is 1.18 Å. In the seventy-second C site, C(72) is bonded in a linear geometry to one C(63) and one C(71) atom. In the seventy-third C site, C(73) is bonded in a trigonal planar geometry to one C(74), one C(78), and one C(89) atom. The C(73)-C(74) bond length is 1.41 Å. The C(73)-C(78) bond length is 1.37 Å. The C(73)-C(89) bond length is 1.42 Å. In the seventy-fourth C site, C(74) is bonded in a distorted single-bond geometry to one C(73), one C(75), and one H(27) atom. The C(74)-C(75) bond length is 1.38 Å. The C(74)-H(27) bond length is 0.93 Å. In the seventy-fifth C site, C(75) is bonded in a trigonal planar geometry to one C(74), one C(76), and one C(79) atom. The C(75)-C(76) bond length is 1.37 Å. The C(75)-C(79) bond length is 1.51 Å. In the seventy-sixth C site, C(76) is bonded in a distorted single-bond geometry to one C(75), one C(77), and one H(28) atom. The C(76)-C(77) bond length is 1.39 Å. The C(76)-H(28) bond length is 0.93 Å. In the seventy-seventh C site, C(77) is bonded in a trigonal planar geometry to one C(76), one C(78), and one C(80) atom. The C(77)-C(78) bond length is 1.40 Å. The C(77)-C(80) bond length is 1.49 Å. In the seventy-eighth C site, C(78) is bonded in a distorted single-bond geometry to one C(73), one C(77), and one H(29) atom. The C(78)-H(29) bond length is 0.93 Å. In the seventy-ninth C site, C(79) is bonded in a 2-coordinate geometry to one C(75), one O(35), and one O(36) atom. The C(79)-O(35) bond length is 1.27 Å. The C(79)-O(36) bond length is 1.26 Å. In the eightieth C site, C(80) is bonded in a bent 120 degrees geometry to one C(77), one O(37), and one O(38) atom. The C(80)-O(37) bond length is 1.23 Å. The C(80)-O(38) bond length is 1.28 Å. In the eighty-first C site, C(81) is bonded in a trigonal planar geometry to one C(82), one C(86), and one C(90) atom. The C(81)-C(82) bond length is 1.40 Å. The C(81)-C(86) bond length is 1.37 Å. The C(81)-C(90) bond length is 1.45 Å. In the eighty-second C site, C(82) is bonded in a distorted single-bond geometry to one C(81), one C(83), and one H(30) atom. The C(82)-C(83) bond length is 1.37 Å. The C(82)-H(30) bond length is 0.93 Å. In the eighty-third C site, C(83) is bonded in a trigonal planar geometry to one C(82), one C(84), and one C(87) atom. The C(83)-C(84) bond length is 1.40 Å. The C(83)-C(87) bond length is 1.50 Å. In the eighty-fourth C site, C(84) is bonded in a distorted single-bond geometry to one C(83), one C(85), and one H(31) atom. The C(84)-C(85) bond length is 1.38 Å. The C(84)-H(31) bond length is 0.93 Å. In the eighty-fifth C site, C(85) is bonded in a trigonal planar geometry to one C(84), one C(86), and one C(88) atom. The C(85)-C(86) bond length is 1.38 Å. The C(85)-C(88) bond length is 1.51 Å. In the eighty-sixth C site, C(86) is bonded in a distorted single-bond geometry to one C(81), one C(85), and one H(32) atom. The C(86)-H(32) bond length is 0.93 Å. In the eighty-seventh C site, C(87) is bonded in a bent 120 degrees geometry to one C(83), one O(39), and one O(40) atom. The C(87)-O(39) bond length is 1.23 Å. The C(87)-O(40) bond length is 1.29 Å. In the eighty-eighth C site, C(88) is bonded in a distorted bent 120 degrees geometry to one C(85), one O(41), and one O(42) atom. The C(88)-O(41) bond length is 1.22 Å. The C(88)-O(42) bond length is 1.28 Å. In the eighty-ninth C site, C(89) is bonded in a linear geometry to one C(73) and one C(90) atom. The C(89)-C(90) bond length is 1.18 Å. In the ninetieth C site, C(90) is bonded in a linear geometry to one C(81) and one C(89) atom. There are thirty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(38) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(42) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(46) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(48) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(50) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(56) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(58) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(60) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(64) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(66) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(68) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one O(34) atom. The H(26)-O(34) bond length is 0.85 Å. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(74) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(76) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(78) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(82) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(84) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(86) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one O(43) atom. The H(33)-O(43) bond length is 0.85 Å. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one O(44) atom. The H(34)-O(44) bond length is 0.85 Å. There are forty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(9) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(7) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(9) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(15) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(15) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), one Zn(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(25) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(25) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(26) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(26) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(8) and one C(33) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(9) and one C(33) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth O site, O(42) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(88) atom. In the eighteenth O site, O(43) is bonded in a distorted single-bond geometry to one Zn(7), one Zn(8), one Zn(9), and one H(33) atom. In the nineteenth O site, O(44) is bonded in a distorted single-bond geometry to one Zn(10), one Zn(11), one Zn(12), and one H(34) atom. In the twentieth O site, O(17) is bonded in a bent 120 degrees geometry to one Zn(10) and one C(34) atom. In the twenty-first O site, O(19) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(43) atom. In the twenty-second O site, O(20) is bonded in a single-bond geometry to one C(44) atom. In the twenty-third O site, O(21) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(44) atom. In the twenty-fourth O site, O(22) is bonded in a bent 120 degrees geometry to one Zn(11) and one C(51) atom. In the twenty-fifth O site, O(23) is bonded in a bent 120 degrees geometry to one Zn(10) and one C(51) atom. In the twenty-sixth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(43) atom. In the twenty-seventh O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(12) and one C(52) atom. In the twenty-eighth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Zn(10) and one C(52) atom. In the twenty-ninth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Zn(12) and one C(61) atom. In the thirtieth O site, O(27) is bonded in a bent 120 degrees geometry to one Zn(11) and one C(61) atom. In the thirty-first O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Zn(7) and one C(62) atom. In the thirty-second O site, O(29) is bonded in a bent 120 degrees geometry to one Zn(8) and one C(62) atom. In the thirty-third O site, O(30) is bonded in a bent 120 degrees geometry to one Zn(11) and one C(69) atom. In the thirty-fourth O site, O(31) is bonded in a single-bond geometry to one C(69) atom. In the thirty-fifth O site, O(32) is bonded in a distorted single-bond geometry to one Zn(8) and one C(70) atom. In the thirty-sixth O site, O(33) is bonded in a water-like geometry to one Zn(8) and one C(70) atom. In the thirty-seventh O site, O(34) is bonded in a distorted single-bond geometry to one Zn(4), one Zn(5), one Zn(6), and one H(26) atom. In the thirty-eighth O site, O(35) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(79) atom. In the thirty-ninth O site, O(36) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(79) atom. In the fortieth O site, O(37) is bonded in a single-bond geometry to one C(80) atom. In the forty-first O site, O(38) is bonded in a water-like geometry to one Zn(2) and one C(80) atom. In the forty-second O site, O(39) is bonded in a single-bond geometry to one C(87) atom. In the forty-third O site, O(40) is bonded in a water-like geometry to one Zn(5) and one C(87) atom. In the forty-fourth O site, O(41) is bonded in a distorted single-bond geometry to one Zn(1) and one C(88) atom. Linkers: 20 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn]1O[C]O[Zn]O[C]O[Zn@](O)(O[C]=O)O[C]O1 ,8 O=[C]O[Zn]1O[C]O[Zn](O)O[C]O[Zn](O[C]=O)O[C]O1 ,4 O=[C]O[Zn]1O[C]O[Zn]O[C]O[Zn@@](O)(O[C]=O)O[C]O1. The MOF has largest included sphere 11.86 A, density 0.69 g/cm3, surface area 3816.10 m2/g, accessible volume 1.04 cm3/g

ATEZIK_clean

Lu3H52(C11O2)8 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Lu3H52(C11O2)8 clusters. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. The Lu(1)-O(1) bond length is 2.20 Å. The Lu(1)-O(4) bond length is 2.25 Å. The Lu(1)-O(5) bond length is 2.38 Å. The Lu(1)-O(6) bond length is 2.37 Å. The Lu(1)-O(7) bond length is 2.19 Å. In the second Lu site, Lu(2) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms. Both Lu(2)-O(2) bond lengths are 2.22 Å. Both Lu(2)-O(3) bond lengths are 2.17 Å. Both Lu(2)-O(8) bond lengths are 2.26 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(21), and one C(6) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(21) bond length is 1.47 Å. The C(1)-C(6) bond length is 1.38 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(7) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(6) atom. The C(5)-C(14) bond length is 1.48 Å. The C(5)-C(6) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(8) atom. The C(7)-C(12) bond length is 1.36 Å. The C(7)-C(8) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(13) bond length is 1.48 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(2) bond length is 1.22 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(5) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(16)-C(17) bond length is 1.32 Å. The C(16)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.47 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(19)-H(11) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.27 Å. The C(20)-O(4) bond length is 1.23 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(1), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(26) bond length is 1.41 Å. In the twenty-second C site, C(22) is bonded in a single-bond geometry to one C(21), one C(23), and one H(12) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(12) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(34) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-C(34) bond length is 1.47 Å. In the twenty-fourth C site, C(24) is bonded in a single-bond geometry to one C(23), one C(25), and one H(13) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-H(13) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(27) atom. The C(25)-C(26) bond length is 1.35 Å. The C(25)-C(27) bond length is 1.52 Å. In the twenty-sixth C site, C(26) is bonded in a single-bond geometry to one C(21), one C(25), and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a 5-coordinate geometry to one C(25), one C(28), one C(31), one C(41), and one C(44) atom. The C(27)-C(28) bond length is 1.33 Å. The C(27)-C(31) bond length is 1.37 Å. The C(27)-C(41) bond length is 1.38 Å. The C(27)-C(44) bond length is 1.39 Å. In the twenty-eighth C site, C(28) is bonded in a 4-coordinate geometry to one C(27), one C(29), one C(41), and one H(15) atom. The C(28)-C(29) bond length is 1.42 Å. The C(28)-C(41) bond length is 1.20 Å. The C(28)-H(15) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a 4-coordinate geometry to one C(28), one C(32), one C(42), and one H(16) atom. The C(29)-C(32) bond length is 1.38 Å. The C(29)-C(42) bond length is 1.10 Å. The C(29)-H(16) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a 4-coordinate geometry to one C(31), one C(32), one C(43), and one H(17) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(32) bond length is 1.29 Å. The C(30)-C(43) bond length is 1.07 Å. The C(30)-H(17) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a 4-coordinate geometry to one C(27), one C(30), one C(44), and one H(18) atom. The C(31)-C(44) bond length is 1.13 Å. The C(31)-H(18) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a 5-coordinate geometry to one C(29), one C(30), one C(33), one C(42), and one C(43) atom. The C(32)-C(33) bond length is 1.54 Å. The C(32)-C(42) bond length is 1.43 Å. The C(32)-C(43) bond length is 1.43 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(5), and one O(6) atom. The C(33)-O(5) bond length is 1.20 Å. The C(33)-O(6) bond length is 1.25 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(23), one C(35), and one C(39) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(39) bond length is 1.39 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(19) atom. The C(35)-H(19) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(37) and one H(20) atom. The C(36)-C(37) bond length is 1.37 Å. The C(36)-H(20) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-C(40) bond length is 1.51 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(21) atom. The C(38)-H(21) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(22) atom. The C(39)-H(22) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a bent 120 degrees geometry to one C(37), one O(7), and one O(8) atom. The C(40)-O(7) bond length is 1.19 Å. The C(40)-O(8) bond length is 1.33 Å. In the forty-first C site, C(41) is bonded in a 4-coordinate geometry to one C(27), one C(28), one C(42), and one H(23) atom. The C(41)-C(42) bond length is 1.37 Å. The C(41)-H(23) bond length is 0.93 Å. In the forty-second C site, C(42) is bonded in a 2-coordinate geometry to one C(29), one C(32), one C(41), and one H(24) atom. The C(42)-H(24) bond length is 0.93 Å. In the forty-third C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(30), one C(32), one C(44), and one H(25) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-H(25) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a 4-coordinate geometry to one C(27), one C(31), one C(43), and one H(26) atom. The C(44)-H(26) bond length is 0.93 Å. There are twenty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(36) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(38) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(39) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(41) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(43) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(44) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Lu(1) and one C(13) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Lu(2) and one C(13) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Lu(2) and one C(20) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Lu(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Lu(1) and one C(33) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Lu(1) and one C(33) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Lu(1) and one C(40) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Lu(2) and one C(40) atom. Linkers: 8 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)c1ccc(-c2c[c]cc(-c3cc(-c4ccc(C([O])=O)cc4)cc(-c4ccc(C([O])=O)cc4)c3)c2)cc1.[O][C]=O. Metal clusters: 4 [C]1O[Lu]23(O1)O[C]O[Lu]14(O[C]O2)(O[C]O3)O[C]O[Lu]2(O[C]O2)(O[C]O1)O[C]O4. RCSR code: flu. The MOF has largest included sphere 10.41 A, density 0.74 g/cm3, surface area 3654.72 m2/g, accessible volume 0.94 cm3/g

MUNDAC_clean

Cu2C7NH3O4I crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one N(1) and three equivalent I(1) atoms. The Cu(1)-N(1) bond length is 2.04 Å. There is one shorter (2.64 Å) and two longer (2.73 Å) Cu(1)-I(1) bond lengths. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.96 Å. Both Cu(2)-O(2) bond lengths are 1.96 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-C(4) bond length is 1.38 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2) and one C(3) atom. I(1) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms. Linkers: 8 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 2 I[Cu@]12[Cu@]3(I)[Cu@@]1(I)[Cu@]23I ,4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 10.80 A, density 1.37 g/cm3, surface area 2480.47 m2/g, accessible volume 0.44 cm3/g

ESARAT_clean

(ZnC13N3H10O5)2(CH2)3 crystallizes in the monoclinic C2/c space group. The structure consists of twelve 02329_fluka molecules inside a ZnC13N3H10O5 framework. In the ZnC13N3H10O5 framework, Zn(1) is bonded in a 5-coordinate geometry to one N(2), one O(1), one O(2), one O(4), and one O(5) atom. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-O(1) bond length is 2.32 Å. The Zn(1)-O(2) bond length is 2.09 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.97 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(1)-C(4) bond length is 1.48 Å. The C(1)-O(4) bond length is 1.26 Å. The C(1)-O(5) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one N(3) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.38 Å. The C(2)-N(3) bond length is 1.45 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(7) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(4)-C(9) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one N(1), one H(2), and one H(3) atom. The C(5)-N(1) bond length is 1.47 Å. The C(5)-H(2) bond length is 0.97 Å. The C(5)-H(3) bond length is 0.97 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(8) and three equivalent H(4,5,6) atoms. The C(6)-C(8) bond length is 1.49 Å. All C(6)-H(4,5,6) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(3) atom. The C(7)-C(10) bond length is 1.37 Å. The C(7)-C(14) bond length is 1.51 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-N(2) bond length is 1.33 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(8) atom. The C(9)-H(8) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(9) atom. The C(10)-H(9) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(12), one N(1), and one H(10) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(1) bond length is 1.36 Å. The C(11)-H(10) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one C(11), one N(2), and one H(11) atom. The C(12)-N(2) bond length is 1.37 Å. The C(12)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(14)-O(1) bond length is 1.19 Å. The C(14)-O(2) bond length is 1.20 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(12), and one C(8) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(3), and one O(3) atom. The N(3)-N(3) bond length is 1.22 Å. The N(3)-O(3) bond length is 1.48 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4,5,6) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(14) atom. In the third O site, O(1) is bonded in an L-shaped geometry to one Zn(1) and one C(14) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one N(3) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 5 [O]C(=O)c1cc(C([O])=O)cc(N([O])N([O])c2cc(C([O])=O)cc(C([O])=O)c2)c1 ,4 Cc1nccn1CCCCCn1ccnc1C. Metal clusters: 4 [C]1O[Zn]2(O1)O[C]O[Zn]1(O[C]O1)O[C]O2. The MOF has largest included sphere 4.65 A, density 1.24 g/cm3, surface area 4395.03 m2/g, accessible volume 0.38 cm3/g

WOLMUG_clean

Ag2H15(C7N2)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ag2H15(C7N2)3 clusters. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to one N(1) and one N(7) atom. The Ag(1)-N(1) bond length is 2.20 Å. The Ag(1)-N(7) bond length is 2.21 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(2), one N(5), and one N(9) atom. The Ag(2)-N(2) bond length is 2.31 Å. The Ag(2)-N(5) bond length is 2.24 Å. The Ag(2)-N(9) bond length is 2.34 Å. In the third Ag site, Ag(3) is bonded in a bent 150 degrees geometry to one N(4) and one N(6) atom. The Ag(3)-N(4) bond length is 2.25 Å. The Ag(3)-N(6) bond length is 2.25 Å. In the fourth Ag site, Ag(4) is bonded in a distorted trigonal planar geometry to one N(11), one N(3), and one N(8) atom. The Ag(4)-N(11) bond length is 2.34 Å. The Ag(4)-N(3) bond length is 2.25 Å. The Ag(4)-N(8) bond length is 2.31 Å. There are forty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.28 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.94 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(9) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one H(3) atom. The C(4)-N(2) bond length is 1.35 Å. The C(4)-H(3) bond length is 0.94 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(5)-N(3) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(5) bond length is 0.94 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.49 Å. The C(7)-C(8) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(6) atom. The C(8)-N(4) bond length is 1.32 Å. The C(8)-H(6) bond length is 0.94 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(3) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(10)-H(7) bond length is 0.94 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-H(8) bond length is 0.94 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(12)-C(13) bond length is 1.40 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(13)-H(9) bond length is 0.94 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(10) atom. The C(14)-H(10) bond length is 0.94 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(11) atom. The C(15)-N(5) bond length is 1.33 Å. The C(15)-H(11) bond length is 0.94 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(12) bond length is 0.94 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(23) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(23) bond length is 1.50 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(6), and one H(13) atom. The C(18)-N(6) bond length is 1.32 Å. The C(18)-H(13) bond length is 0.94 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(14) atom. The C(19)-N(7) bond length is 1.29 Å. The C(19)-H(14) bond length is 0.94 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(20)-C(21) bond length is 1.35 Å. The C(20)-H(15) bond length is 0.94 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(26) bond length is 1.48 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(8), and one H(16) atom. The C(22)-N(8) bond length is 1.33 Å. The C(22)-H(16) bond length is 0.94 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(17), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.36 Å. The C(23)-C(28) bond length is 1.40 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(17) atom. The C(24)-H(17) bond length is 0.94 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(18) atom. The C(25)-C(26) bond length is 1.41 Å. The C(25)-H(18) bond length is 0.94 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.39 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(19) atom. The C(27)-H(19) bond length is 0.94 Å. In the twenty-eighth C site, C(28) is bonded in a single-bond geometry to one C(23) and one H(20) atom. The C(28)-H(20) bond length is 0.94 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(29)-N(9) bond length is 1.29 Å. The C(29)-H(21) bond length is 0.94 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(22) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(22) bond length is 0.94 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(37) atom. The C(31)-C(32) bond length is 1.35 Å. The C(31)-C(37) bond length is 1.49 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one N(10), and one H(23) atom. The C(32)-N(10) bond length is 1.41 Å. The C(32)-H(23) bond length is 0.94 Å. In the thirty-third C site, C(33) is bonded in a distorted trigonal planar geometry to one C(34), one N(11), and one H(24) atom. The C(33)-C(34) bond length is 1.29 Å. The C(33)-N(11) bond length is 1.35 Å. The C(33)-H(24) bond length is 0.94 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one H(25) atom. The C(34)-C(35) bond length is 1.41 Å. The C(34)-H(25) bond length is 0.94 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-C(40) bond length is 1.49 Å. In the thirty-sixth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one N(12), and one H(26) atom. The C(36)-N(12) bond length is 1.38 Å. The C(36)-H(26) bond length is 0.94 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(31), one C(38), and one C(42) atom. The C(37)-C(38) bond length is 1.37 Å. The C(37)-C(42) bond length is 1.39 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(27) atom. The C(38)-H(27) bond length is 0.94 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(40) and one H(28) atom. The C(39)-C(40) bond length is 1.40 Å. The C(39)-H(28) bond length is 0.94 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(35), one C(39), and one C(41) atom. The C(40)-C(41) bond length is 1.37 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(40) and one H(29) atom. The C(41)-H(29) bond length is 0.94 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(37) and one H(30) atom. The C(42)-H(30) bond length is 0.94 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.32 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(4), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(5), and one N(4) atom. The N(3)-N(4) bond length is 1.34 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(8), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(15), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(18), and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(19), and one N(8) atom. The N(7)-N(8) bond length is 1.33 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(22), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(29), and one N(10) atom. The N(9)-N(10) bond length is 1.30 Å. In the tenth N site, N(10) is bonded in a distorted bent 120 degrees geometry to one C(32) and one N(9) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(33), and one N(12) atom. The N(11)-N(12) bond length is 1.33 Å. In the twelfth N site, N(12) is bonded in a distorted bent 120 degrees geometry to one C(36) and one N(11) atom. There are thirty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(24) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(34) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(36) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(38) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(39) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(41) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(42) atom. Linkers: 12 c1cc(-c2ccc(-c3ccnnc3)cc2)cnn1. Metal clusters: 4 N1=N\[Ag]/N=N\[Ag]/N=N\[Ag]/N=N\[Ag]/1. The MOF has largest included sphere 5.45 A, density 1.25 g/cm3, surface area 3857.94 m2/g, accessible volume 0.44 cm3/g

MIJFIU_clean

CuH8(C2N)4(CH)16(CH2)2 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, sixty-four isobutylene molecules, and sixteen CuH8(C2N)4 clusters. In each CuH8(C2N)4 cluster, Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.04 Å. Both Cu(1)-N(2) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(9)-N(2) bond length is 1.34 Å. The C(9)-H(11) bond length is 0.93 Å. In the fourth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(13)-N(2) bond length is 1.33 Å. The C(13)-H(14) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(13) atom. Linkers: 32 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 16 [Cu]. The MOF has largest included sphere 7.75 A, density 1.01 g/cm3, surface area 5619.97 m2/g, accessible volume 0.43 cm3/g

DAHNUW_clean

Nd2(CO2)7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(5), one O(7), one O(9), and two equivalent O(3) atoms. The Nd(1)-O(1) bond length is 2.43 Å. The Nd(1)-O(11) bond length is 2.54 Å. The Nd(1)-O(5) bond length is 2.49 Å. The Nd(1)-O(7) bond length is 2.48 Å. The Nd(1)-O(9) bond length is 2.51 Å. There is one shorter (2.60 Å) and one longer (2.67 Å) Nd(1)-O(3) bond length. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(2), one O(4), one O(6), and one O(8) atom. The Nd(2)-O(10) bond length is 2.52 Å. The Nd(2)-O(12) bond length is 2.53 Å. The Nd(2)-O(13) bond length is 2.50 Å. The Nd(2)-O(14) bond length is 2.50 Å. The Nd(2)-O(2) bond length is 2.49 Å. The Nd(2)-O(4) bond length is 2.53 Å. The Nd(2)-O(6) bond length is 2.49 Å. The Nd(2)-O(8) bond length is 2.49 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(3)-O(5) bond length is 1.24 Å. The C(3)-O(6) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(5)-O(10) bond length is 1.26 Å. The C(5)-O(9) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(6)-O(11) bond length is 1.26 Å. The C(6)-O(12) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(7)-O(13) bond length is 1.25 Å. The C(7)-O(14) bond length is 1.25 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Nd(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Nd(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Nd(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(7) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(7) atom. Linkers: 13 [O]C(=O)C([O])=O. Metal clusters: 8 [Nd]. The MOF has largest included sphere 5.85 A, density 1.68 g/cm3, surface area 2545.13 m2/g, accessible volume 0.35 cm3/g

IXUQUO_clean

(ZnC12H8(NO2)2)2ZnC13H11(N2O)2ZnC8H6(NO)2(CH)11(C2NH2)2(CNH)4 is Indium-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of one hundred and seventy-six 02329_fluka molecules; thirty-two 1,2-dimethylhydrazine molecules; sixteen C2NH2 clusters; thirty-two ZnC12H8(NO2)2 clusters; sixteen ZnC13H11(N2O)2 clusters; and sixteen ZnC8H6(NO)2 clusters. In each C2NH2 cluster, there are four inequivalent C sites. In the first C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(30) atom. The C(40)-C(41) bond length is 1.30 Å. The C(40)-H(30) bond length is 0.93 Å. In the second C site, C(41) is bonded in a distorted trigonal planar geometry to one C(40), one C(42), and one N(14) atom. The C(41)-C(42) bond length is 1.37 Å. The C(41)-N(14) bond length is 1.28 Å. In the third C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(31) atom. The C(42)-H(31) bond length is 0.93 Å. In the fourth C site, C(44) is bonded in a distorted single-bond geometry to one N(15) atom. The C(44)-N(15) bond length is 1.37 Å. There are two inequivalent N sites. In the first N site, N(14) is bonded in a 3-coordinate geometry to one C(41), one N(15), and one H(51) atom. The N(14)-N(15) bond length is 1.42 Å. The N(14)-H(51) bond length is 0.86 Å. In the second N site, N(15) is bonded in a distorted single-bond geometry to one C(44), one N(14), and one H(52) atom. The N(15)-H(52) bond length is 0.86 Å. There are four inequivalent H sites. In the first H site, H(51) is bonded in a single-bond geometry to one N(14) atom. In the second H site, H(52) is bonded in a single-bond geometry to one N(15) atom. In the third H site, H(30) is bonded in a single-bond geometry to one C(40) atom. In the fourth H site, H(31) is bonded in a single-bond geometry to one C(42) atom. In each ZnC12H8(NO2)2 cluster, Zn(1) is bonded in a 4-coordinate geometry to one N(16), one N(4), one O(11), and one O(7) atom. The Zn(1)-N(16) bond length is 2.01 Å. The Zn(1)-N(4) bond length is 2.05 Å. The Zn(1)-O(11) bond length is 1.92 Å. The Zn(1)-O(7) bond length is 2.03 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(1) atom. The C(1)-N(4) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(5)-N(4) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(16) and one H(34) atom. The C(46)-N(16) bond length is 1.28 Å. The C(46)-H(34) bond length is 0.93 Å. In the fourth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one N(16) and one H(35) atom. The C(47)-N(16) bond length is 1.30 Å. The C(47)-H(35) bond length is 0.93 Å. In the fifth C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(38) atom. The C(52)-C(53) bond length is 1.35 Å. The C(52)-H(38) bond length is 0.93 Å. In the sixth C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(56) atom. The C(53)-C(54) bond length is 1.40 Å. The C(53)-C(56) bond length is 1.54 Å. In the seventh C site, C(54) is bonded in a distorted single-bond geometry to one C(53) and one H(39) atom. The C(54)-H(39) bond length is 0.93 Å. In the eighth C site, C(56) is bonded in a distorted bent 120 degrees geometry to one C(53), one O(7), and one O(8) atom. The C(56)-O(7) bond length is 1.23 Å. The C(56)-O(8) bond length is 1.28 Å. In the ninth C site, C(60) is bonded in a distorted single-bond geometry to one C(61) and one H(42) atom. The C(60)-C(61) bond length is 1.39 Å. The C(60)-H(42) bond length is 0.93 Å. In the tenth C site, C(61) is bonded in a trigonal planar geometry to one C(60), one C(62), and one C(64) atom. The C(61)-C(62) bond length is 1.37 Å. The C(61)-C(64) bond length is 1.53 Å. In the eleventh C site, C(62) is bonded in a single-bond geometry to one C(61) and one H(43) atom. The C(62)-H(43) bond length is 0.93 Å. In the twelfth C site, C(64) is bonded in a distorted bent 120 degrees geometry to one C(61), one O(11), and one O(12) atom. The C(64)-O(11) bond length is 1.20 Å. The C(64)-O(12) bond length is 1.27 Å. There are two inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(16) is bonded in a trigonal planar geometry to one Zn(1), one C(46), and one C(47) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(34) is bonded in a single-bond geometry to one C(46) atom. In the fourth H site, H(35) is bonded in a single-bond geometry to one C(47) atom. In the fifth H site, H(38) is bonded in a single-bond geometry to one C(52) atom. In the sixth H site, H(39) is bonded in a single-bond geometry to one C(54) atom. In the seventh H site, H(42) is bonded in a single-bond geometry to one C(60) atom. In the eighth H site, H(43) is bonded in a single-bond geometry to one C(62) atom. There are four inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one Zn(1) and one C(56) atom. In the second O site, O(8) is bonded in a single-bond geometry to one C(56) atom. In the third O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(64) atom. In the fourth O site, O(12) is bonded in a single-bond geometry to one C(64) atom. In each ZnC13H11(N2O)2 cluster, Zn(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(8), and one O(2) atom. The Zn(2)-N(1) bond length is 2.02 Å. The Zn(2)-N(8) bond length is 2.00 Å. The Zn(2)-O(2) bond length is 1.98 Å. There are thirteen inequivalent C sites. In the first C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one H(5) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-N(1) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.93 Å. In the second C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.34 Å. The C(7)-H(6) bond length is 0.93 Å. In the third C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(7) atom. The C(9)-C(10) bond length is 1.46 Å. The C(9)-C(8) bond length is 1.40 Å. The C(9)-H(7) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(8) atom. The C(10)-N(1) bond length is 1.30 Å. The C(10)-H(8) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(2) atom. The C(11)-C(12) bond length is 1.47 Å. The C(11)-O(1) bond length is 1.23 Å. The C(11)-O(2) bond length is 1.28 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(17) bond length is 1.34 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(2) atom. The C(8)-N(2) bond length is 1.39 Å. In the eighth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(13)-H(9) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a single-bond geometry to one C(12) and one H(12) atom. The C(17)-H(12) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(17) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-H(17) bond length is 0.93 Å. In the eleventh C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one N(8), and one H(18) atom. The C(26)-N(8) bond length is 1.38 Å. The C(26)-H(18) bond length is 0.93 Å. In the twelfth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(19) atom. The C(27)-N(8) bond length is 1.40 Å. The C(27)-H(19) bond length is 0.93 Å. In the thirteenth C site, C(3) is bonded in a distorted single-bond geometry to one N(3) atom. The C(3)-N(3) bond length is 1.38 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(10), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one H(45) atom. The N(2)-N(3) bond length is 1.43 Å. The N(2)-H(45) bond length is 0.86 Å. In the third N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(26), and one C(27) atom. In the fourth N site, N(3) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one H(46) atom. The N(3)-H(46) bond length is 0.86 Å. There are eleven inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(45) is bonded in a single-bond geometry to one N(2) atom. In the eleventh H site, H(46) is bonded in a single-bond geometry to one N(3) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(11) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(11) atom. In each ZnC8H6(NO)2 cluster, Zn(3) is bonded in a trigonal non-coplanar geometry to one N(5), one N(9), and one O(3) atom. The Zn(3)-N(5) bond length is 2.07 Å. The Zn(3)-N(9) bond length is 2.04 Å. The Zn(3)-O(3) bond length is 1.97 Å. There are eight inequivalent C sites. In the first C site, C(14) is bonded in a single-bond geometry to one C(15) and one H(10) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.93 Å. In the second C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(18) bond length is 1.44 Å. In the third C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(11) atom. The C(16)-H(11) bond length is 0.93 Å. In the fourth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(3), and one O(4) atom. The C(18)-O(3) bond length is 1.28 Å. The C(18)-O(4) bond length is 1.24 Å. In the fifth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(13) atom. The C(19)-N(5) bond length is 1.33 Å. The C(19)-H(13) bond length is 0.93 Å. In the sixth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(16) atom. The C(23)-N(5) bond length is 1.36 Å. The C(23)-H(16) bond length is 0.93 Å. In the seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(29)-N(9) bond length is 1.39 Å. The C(29)-H(21) bond length is 0.93 Å. In the eighth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(24) atom. The C(33)-N(9) bond length is 1.33 Å. The C(33)-H(24) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Zn(3), one C(19), and one C(23) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Zn(3), one C(29), and one C(33) atom. There are six inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. There are two inequivalent O sites. In the first O site, O(4) is bonded in a single-bond geometry to one C(18) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(18) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)cc1 ,16 c1cc(NNc2ccncc2)ccn1. Metal clusters: 4 O=[C]O[Zn]O[C]=O ,8 O=[C]O[Zn] ,4 [O][C]O[Zn]O[C]=O. The MOF has largest included sphere 6.17 A, density 1.09 g/cm3, surface area 4915.18 m2/g, accessible volume 0.42 cm3/g

FOLLEZ_clean

MgCdC10H5O11 crystallizes in the orthorhombic Pna2_1 space group. Mg(1) is bonded in a square pyramidal geometry to one O(10), one O(11), one O(4), one O(6), and one O(9) atom. The Mg(1)-O(10) bond length is 2.07 Å. The Mg(1)-O(11) bond length is 2.07 Å. The Mg(1)-O(4) bond length is 2.08 Å. The Mg(1)-O(6) bond length is 2.06 Å. The Mg(1)-O(9) bond length is 2.08 Å. Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Cd(1)-O(1) bond length is 2.28 Å. The Cd(1)-O(2) bond length is 2.44 Å. The Cd(1)-O(3) bond length is 2.65 Å. The Cd(1)-O(5) bond length is 2.35 Å. The Cd(1)-O(7) bond length is 2.32 Å. The Cd(1)-O(8) bond length is 2.24 Å. The Cd(1)-O(9) bond length is 2.52 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(5) atom. The C(1)-C(10) bond length is 1.52 Å. The C(1)-C(4) bond length is 1.38 Å. The C(1)-C(5) bond length is 1.38 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-C(6) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(3) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(7), and one C(9) atom. The C(4)-C(7) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(1), one C(6), and one H(1) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(8) atom. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(2), and one O(5) atom. The C(8)-O(2) bond length is 1.25 Å. The C(8)-O(5) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(4), and one O(8) atom. The C(9)-O(4) bond length is 1.23 Å. The C(9)-O(8) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(7), and one O(9) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(9) bond length is 1.27 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3,5) is bonded in a single-bond geometry to one O(6) atom. The H(3,5)-O(6) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. The H(4)-O(10) bond length is 0.82 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cd(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(8) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cd(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mg(1) and one H(3,5) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(9) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Cd(1), and one C(10) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(1) and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mg(1) and one H(3,5) atom. The O(11)-H(3,5) bond length is 0.82 Å. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 O=[C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2.O[Mg]O.[OH]. RCSR code: pts. The MOF has largest included sphere 4.11 A, density 1.68 g/cm3, surface area 3420.85 m2/g, accessible volume 0.23 cm3/g

CEJZAU_clean

Co5C62H42(N4O7)2(C11H7)2(CH)12(C2O)5 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, twenty dimethyl ether molecules, eight C11H7 clusters, and four Co5C62H42(N4O7)2 clusters. In each C11H7 cluster, there are eleven inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.48 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.39 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(5) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.49 Å. The C(8)-C(9) bond length is 1.38 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a single-bond geometry to one C(6) and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(8) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(16) bond length is 1.37 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(13)-H(8) bond length is 0.93 Å. In the eleventh C site, C(16) is bonded in a distorted single-bond geometry to one C(12) and one H(11) atom. The C(16)-H(11) bond length is 0.93 Å. There are seven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In each Co5C62H42(N4O7)2 cluster, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(3), one O(3), one O(6), one O(8), and one O(9) atom to form CoN2O4 octahedra that share a cornercorner with one Co(2)N2O4 octahedra and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Co(1)-N(1) bond length is 2.13 Å. The Co(1)-N(3) bond length is 2.13 Å. The Co(1)-O(3) bond length is 2.05 Å. The Co(1)-O(6) bond length is 2.03 Å. The Co(1)-O(8) bond length is 2.32 Å. The Co(1)-O(9) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one N(2), one N(4), one O(4), one O(5), one O(7), and one O(9) atom to form CoN2O4 octahedra that share a cornercorner with one Co(1)N2O4 octahedra and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Co(2)-N(2) bond length is 2.16 Å. The Co(2)-N(4) bond length is 2.17 Å. The Co(2)-O(4) bond length is 2.34 Å. The Co(2)-O(5) bond length is 2.04 Å. The Co(2)-O(7) bond length is 2.07 Å. The Co(2)-O(9) bond length is 2.04 Å. In the third Co site, Co(3) is bonded to two equivalent O(4), two equivalent O(8), and two equivalent O(9) atoms to form edge-sharing CoO6 octahedra. Both Co(3)-O(4) bond lengths are 2.17 Å. Both Co(3)-O(8) bond lengths are 2.12 Å. Both Co(3)-O(9) bond lengths are 2.02 Å. There are thirty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(14)-N(2) bond length is 1.33 Å. The C(14)-H(9) bond length is 0.93 Å. In the fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(15)-N(2) bond length is 1.32 Å. The C(15)-H(10) bond length is 0.93 Å. In the fifth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(12) bond length is 0.93 Å. In the sixth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(23) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(23) bond length is 1.48 Å. In the seventh C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(13) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(13) bond length is 0.93 Å. In the eighth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(28) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(28) bond length is 1.50 Å. In the ninth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(22)-H(14) bond length is 0.93 Å. In the tenth C site, C(23) is bonded in a trigonal planar geometry to one C(19), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(27) bond length is 1.38 Å. In the eleventh C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(15) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-H(15) bond length is 0.93 Å. In the twelfth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(3), and one H(16) atom. The C(25)-N(3) bond length is 1.34 Å. The C(25)-H(16) bond length is 0.93 Å. In the thirteenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(27), one N(3), and one H(17) atom. The C(26)-C(27) bond length is 1.36 Å. The C(26)-N(3) bond length is 1.34 Å. The C(26)-H(17) bond length is 0.93 Å. In the fourteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(23), one C(26), and one H(18) atom. The C(27)-H(18) bond length is 0.93 Å. In the fifteenth C site, C(28) is bonded in a trigonal planar geometry to one C(21), one C(29), and one C(32) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-C(32) bond length is 1.37 Å. In the sixteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(20) atom. The C(30)-N(4) bond length is 1.32 Å. The C(30)-H(20) bond length is 0.93 Å. In the seventeenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(21) atom. The C(31)-N(4) bond length is 1.34 Å. The C(31)-H(21) bond length is 0.93 Å. In the eighteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(19) atom. The C(29)-H(19) bond length is 0.93 Å. In the nineteenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(3), and one O(4) atom. The C(33)-C(34) bond length is 1.50 Å. The C(33)-O(3) bond length is 1.25 Å. The C(33)-O(4) bond length is 1.26 Å. In the twentieth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(39) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-C(39) bond length is 1.39 Å. In the twenty-first C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. In the twenty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(28) and one H(22) atom. The C(32)-H(22) bond length is 0.93 Å. In the twenty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(26) atom. The C(39)-H(26) bond length is 0.93 Å. In the twenty-fourth C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one H(28) atom. The C(42)-C(43) bond length is 1.38 Å. The C(42)-H(28) bond length is 0.93 Å. In the twenty-fifth C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(46) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-C(46) bond length is 1.49 Å. In the twenty-sixth C site, C(44) is bonded in a single-bond geometry to one C(43) and one H(29) atom. The C(44)-H(29) bond length is 0.93 Å. In the twenty-seventh C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(5), and one O(6) atom. The C(46)-O(5) bond length is 1.26 Å. The C(46)-O(6) bond length is 1.25 Å. In the twenty-eighth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(48), one O(7), and one O(8) atom. The C(47)-C(48) bond length is 1.49 Å. The C(47)-O(7) bond length is 1.26 Å. The C(47)-O(8) bond length is 1.27 Å. In the twenty-ninth C site, C(48) is bonded in a trigonal planar geometry to one C(47), one C(49), and one C(53) atom. The C(48)-C(49) bond length is 1.39 Å. The C(48)-C(53) bond length is 1.39 Å. In the thirtieth C site, C(49) is bonded in a distorted single-bond geometry to one C(48) and one H(31) atom. The C(49)-H(31) bond length is 0.93 Å. In the thirty-first C site, C(53) is bonded in a distorted single-bond geometry to one C(48) and one H(34) atom. The C(53)-H(34) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(14), and one C(15) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(25), and one C(26) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(30), and one C(31) atom. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the seventeenth H site, H(26) is bonded in a single-bond geometry to one C(39) atom. In the eighteenth H site, H(28) is bonded in a single-bond geometry to one C(42) atom. In the nineteenth H site, H(29) is bonded in a single-bond geometry to one C(44) atom. In the twentieth H site, H(31) is bonded in a single-bond geometry to one C(49) atom. In the twenty-first H site, H(34) is bonded in a single-bond geometry to one C(53) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(33) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one C(33) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(46) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(1) and one C(46) atom. In the fifth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(47) atom. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one C(47) atom. In the seventh O site, O(9) is bonded in a trigonal non-coplanar geometry to one Co(1), one Co(2), and one Co(3) atom. Linkers: 6 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1 ,4 c1cc(-c2cc(Oc3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3ccncc3)c2)ccn1. Metal clusters: 2 [C]1O[Co]O[C]O[Co]234(O[C]O[Co]O[C]O[Co](O[C]O2)O3)O[C]O[Co](O1)O4. RCSR code: cds. The MOF has largest included sphere 7.19 A, density 1.04 g/cm3, surface area 4224.57 m2/g, accessible volume 0.46 cm3/g

NIHBEM_clean

Fe(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 66-68°. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(11) bond length is 2.09 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 2.14 Å. The Fe(1)-O(7) bond length is 2.14 Å. The Fe(1)-O(9) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(2)-O(1) bond length is 2.13 Å. The Fe(2)-O(12) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.13 Å. The Fe(2)-O(5) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.15 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe(3)-O(4) bond lengths are 2.13 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. Both Fe(3)-O(9) bond lengths are 2.15 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Fe(4)-O(10) bond lengths are 2.10 Å. Both Fe(4)-O(11) bond lengths are 2.16 Å. Both Fe(4)-O(8) bond lengths are 2.10 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.96 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.96 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.97 Å. The C(3)-O(5) bond length is 1.27 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.99 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.94 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.95 Å. The C(6)-O(11) bond length is 1.28 Å. The C(6)-O(12) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.82 A, density 1.76 g/cm3, surface area 2593.60 m2/g, accessible volume 0.28 cm3/g

EKETUL_clean

TbC18N5H12O7(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a TbC18N5H12O7 framework. In the TbC18N5H12O7 framework, Tb(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Tb(1)-N(1) bond lengths are 2.57 Å. Both Tb(1)-O(1) bond lengths are 2.28 Å. Both Tb(1)-O(2) bond lengths are 2.27 Å. Both Tb(1)-O(3) bond lengths are 2.54 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.48 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one N(2) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-N(2) bond length is 1.35 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Tb(1), one C(10), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a 1-coordinate geometry to one C(8), one N(1), and one H(7) atom. The N(2)-H(7) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. The N(3)-O(4) bond length is 1.20 Å. Both N(3)-O(3) bond lengths are 1.27 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one N(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tb(1) and one N(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(3) atom. Linkers: 8 [O]C(=O)c1cccc(-c2ccn[nH]2)c1. Metal clusters: 4 [Tb]. The MOF has largest included sphere 4.44 A, density 1.65 g/cm3, surface area 3721.47 m2/g, accessible volume 0.17 cm3/g

QOFDIA01_clean

Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.32 Å. The Ag(1)-N(2) bond length is 2.28 Å. The Ag(1)-N(9) bond length is 2.31 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.32 Å. The Ag(2)-N(7) bond length is 2.28 Å. The Ag(2)-N(8) bond length is 2.34 Å. There are twenty-four inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(5) atom. The C(2)-C(5) bond length is 1.48 Å. The C(2)-N(4) bond length is 1.33 Å. The C(2)-N(5) bond length is 1.33 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(25), one C(5), and one H(1) atom. The C(3)-C(25) bond length is 1.38 Å. The C(3)-C(5) bond length is 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(2) atom. The C(4)-N(7) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(3) atom. The C(5)-C(16) bond length is 1.39 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(22) and one H(4) atom. The C(8)-C(22) bond length is 1.40 Å. The C(8)-H(4) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(5) atom. The C(9)-N(8) bond length is 1.33 Å. The C(9)-H(5) bond length is 0.93 Å. In the seventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(15), one N(5), and one N(6) atom. The C(11)-C(15) bond length is 1.48 Å. The C(11)-N(5) bond length is 1.34 Å. The C(11)-N(6) bond length is 1.32 Å. In the eighth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(13)-N(1) bond length is 1.33 Å. The C(13)-H(7) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(33), and one C(34) atom. The C(15)-C(33) bond length is 1.38 Å. The C(15)-C(34) bond length is 1.37 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17), one C(5), and one H(8) atom. The C(16)-C(17) bond length is 1.35 Å. The C(16)-H(8) bond length is 0.93 Å. In the eleventh C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(2), and one H(9) atom. The C(17)-N(2) bond length is 1.33 Å. The C(17)-H(9) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(22), one N(4), and one N(6) atom. The C(20)-C(22) bond length is 1.48 Å. The C(20)-N(4) bond length is 1.34 Å. The C(20)-N(6) bond length is 1.34 Å. In the thirteenth C site, C(22) is bonded in a trigonal planar geometry to one C(20), one C(26), and one C(8) atom. The C(22)-C(26) bond length is 1.39 Å. In the fourteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(11) atom. The C(23)-N(1) bond length is 1.33 Å. The C(23)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one H(13) atom. The C(25)-N(2) bond length is 1.33 Å. The C(25)-H(13) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(22) and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(16) atom. The C(28)-N(9) bond length is 1.31 Å. The C(28)-H(16) bond length is 0.93 Å. In the eighteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(17) atom. The C(29)-N(7) bond length is 1.31 Å. The C(29)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(18) atom. The C(30)-N(9) bond length is 1.34 Å. The C(30)-H(18) bond length is 0.93 Å. In the twentieth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(20) atom. The C(32)-N(8) bond length is 1.34 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(34) is bonded in a distorted single-bond geometry to one C(15) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. In the twenty-second C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(23) atom. The C(35)-N(3) bond length is 1.32 Å. The C(35)-H(23) bond length is 0.93 Å. In the twenty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(15), one C(36), and one H(21) atom. The C(33)-C(36) bond length is 1.38 Å. The C(33)-H(21) bond length is 0.93 Å. In the twenty-fourth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(33), one N(3), and one H(24) atom. The C(36)-N(3) bond length is 1.35 Å. The C(36)-H(24) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(13), and one C(23) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(35), and one C(36) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(17), and one C(25) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(11) and one C(20) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(29), and one C(4) atom. In the sixth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(32), and one C(9) atom. In the seventh N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(28), and one C(30) atom. In the eighth N site, N(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(20) atom. In the ninth N site, N(5) is bonded in a bent 120 degrees geometry to one C(11) and one C(2) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(7), one N(10), and one N(11) atom. The C(1)-C(7) bond length is 1.51 Å. The C(1)-N(10) bond length is 1.31 Å. The C(1)-N(11) bond length is 1.35 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(3,15) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(3,15) bond length is 0.93 Å. In the third C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(27), and one C(6) atom. The C(7)-C(27) bond length is 1.37 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(10), and one N(12) atom. The C(10)-C(19) bond length is 1.49 Å. The C(10)-N(10) bond length is 1.34 Å. The C(10)-N(12) bond length is 1.34 Å. In the fifth C site, C(12) is bonded in a distorted single-bond geometry to one C(19) and one H(6) atom. The C(12)-C(19) bond length is 1.40 Å. The C(12)-H(6) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(31) atom. The C(14)-C(18) bond length is 1.49 Å. The C(14)-C(21) bond length is 1.37 Å. The C(14)-C(31) bond length is 1.38 Å. In the seventh C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(11), and one N(12) atom. The C(18)-N(11) bond length is 1.32 Å. The C(18)-N(12) bond length is 1.34 Å. In the eighth C site, C(19) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(24) atom. The C(19)-C(24) bond length is 1.37 Å. In the ninth C site, C(21) is bonded in a distorted single-bond geometry to one C(14) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the tenth C site, C(24) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the eleventh C site, C(27) is bonded in a distorted single-bond geometry to one C(7) and one H(3,15) atom. The C(27)-H(3,15) bond length is 0.93 Å. In the twelfth C site, C(31) is bonded in a distorted single-bond geometry to one C(14) and one H(19) atom. The C(31)-H(19) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(1) and one C(10) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(1) and one C(18) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(10) and one C(18) atom. There are five inequivalent H sites. In the first H site, H(3,15) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.06 A, density 1.32 g/cm3, surface area 4037.86 m2/g, accessible volume 0.31 cm3/g

SONTOF_clean

DyC12H2(NO2)3 crystallizes in the triclinic P-1 space group. Dy(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Dy(1)-O(2) bond length is 2.37 Å. The Dy(1)-O(3) bond length is 2.35 Å. The Dy(1)-O(4) bond length is 2.35 Å. The Dy(1)-O(5) bond length is 2.43 Å. The Dy(1)-O(6) bond length is 2.44 Å. There is one shorter (2.30 Å) and one longer (2.86 Å) Dy(1)-O(1) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(1) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(12) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one N(2) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-N(2) bond length is 1.43 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one C(11), and one N(3) atom. The C(12)-N(3) bond length is 1.43 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(3) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(11) atom. In the third N site, N(3) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Dy(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Dy(1) and one C(5) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Dy(1) and one C(9) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Dy(1) and one C(9) atom. Linkers: 1 [N]c1cc(C([O])=O)c([N])cc1C([O])=O ,1 [N]c1c([N])c(C([O])=O)c([N])c([N])c1C([O])=O ,1 [O]C(=O)c1[c]cc(C([O])=O)[c]c1. Metal clusters: 1 [C]1O[Dy]234(O1)O[C]O[Dy]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.51 A, density 1.11 g/cm3, surface area 3072.97 m2/g, accessible volume 0.57 cm3/g

IZOWAW_clean

Mo3ZnC3HO8 crystallizes in the orthorhombic I222 space group. There are nine inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Mo(1)-O(1) bond length is 1.86 Å. The Mo(1)-O(2) bond length is 1.84 Å. There is one shorter (1.96 Å) and one longer (2.12 Å) Mo(1)-O(3) bond length. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. The Mo(2)-O(2) bond length is 2.01 Å. The Mo(2)-O(4) bond length is 1.96 Å. The Mo(2)-O(5) bond length is 1.93 Å. The Mo(2)-O(6) bond length is 2.07 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one O(1), one O(6), one O(7), and one O(8) atom. The Mo(3)-O(1) bond length is 2.01 Å. The Mo(3)-O(6) bond length is 2.09 Å. The Mo(3)-O(7) bond length is 1.97 Å. The Mo(3)-O(8) bond length is 2.01 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one O(10), one O(7), one O(8), and one O(9) atom. The Mo(4)-O(10) bond length is 2.13 Å. The Mo(4)-O(7) bond length is 1.95 Å. The Mo(4)-O(8) bond length is 1.95 Å. The Mo(4)-O(9) bond length is 1.98 Å. In the fifth Mo site, Mo(5) is bonded in a 3-coordinate geometry to one O(11), one O(9), and two equivalent O(12) atoms. The Mo(5)-O(11) bond length is 1.86 Å. The Mo(5)-O(9) bond length is 1.90 Å. There is one shorter (2.01 Å) and one longer (2.06 Å) Mo(5)-O(12) bond length. In the sixth Mo site, Mo(6) is bonded in a distorted square co-planar geometry to one O(10), one O(11), one O(4), and one O(5) atom. The Mo(6)-O(10) bond length is 2.05 Å. The Mo(6)-O(11) bond length is 1.96 Å. The Mo(6)-O(4) bond length is 1.96 Å. The Mo(6)-O(5) bond length is 1.90 Å. In the seventh Mo site, Mo(7) is bonded in a distorted square co-planar geometry to one O(16), one O(17), and two equivalent O(15) atoms. The Mo(7)-O(16) bond length is 1.99 Å. The Mo(7)-O(17) bond length is 1.99 Å. There is one shorter (1.86 Å) and one longer (1.89 Å) Mo(7)-O(15) bond length. In the eighth Mo site, Mo(8) is bonded in a distorted T-shaped geometry to one O(16), one O(22), and two equivalent O(18) atoms. The Mo(8)-O(16) bond length is 1.96 Å. The Mo(8)-O(22) bond length is 2.08 Å. There is one shorter (1.94 Å) and one longer (1.98 Å) Mo(8)-O(18) bond length. In the ninth Mo site, Mo(9) is bonded in a 3-coordinate geometry to one O(17), one O(22), and two equivalent O(19) atoms. The Mo(9)-O(17) bond length is 1.88 Å. The Mo(9)-O(22) bond length is 1.85 Å. There is one shorter (1.98 Å) and one longer (2.01 Å) Mo(9)-O(19) bond length. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(13), one O(3), one O(4), and one O(7) atom. The Zn(1)-O(13) bond length is 1.98 Å. The Zn(1)-O(3) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.99 Å. The Zn(1)-O(7) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(12), one O(14), one O(5), and one O(8) atom. The Zn(2)-O(12) bond length is 1.90 Å. The Zn(2)-O(14) bond length is 1.94 Å. The Zn(2)-O(5) bond length is 2.02 Å. The Zn(2)-O(8) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded in a 5-coordinate geometry to one O(15), one O(18), one O(19), one O(20), and one O(21) atom. The Zn(3)-O(15) bond length is 2.04 Å. The Zn(3)-O(18) bond length is 1.98 Å. The Zn(3)-O(19) bond length is 1.97 Å. The Zn(3)-O(20) bond length is 2.00 Å. The Zn(3)-O(21) bond length is 2.37 Å. There are nine inequivalent C sites. In the first C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(20), and one O(21) atom. The C(9)-C(5) bond length is 1.42 Å. The C(9)-O(20) bond length is 1.33 Å. The C(9)-O(21) bond length is 1.24 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.43 Å. The C(1)-C(7) bond length is 1.48 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.33 Å. The C(2)-H(1) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.33 Å. The C(3)-C(8) bond length is 1.52 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.35 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(13), and one O(23) atom. The C(7)-O(13) bond length is 1.30 Å. The C(7)-O(23) bond length is 1.11 Å. In the ninth C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(14), and one O(24) atom. The C(8)-O(14) bond length is 1.25 Å. The C(8)-O(24) bond length is 1.13 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent Mo(1) and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(6), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(4), and one Zn(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(4), and one Zn(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mo(5) and one Mo(6) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to two equivalent Mo(5) and one Zn(2) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Zn(1) and one C(7) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to two equivalent Mo(7) and one Zn(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mo(7) and one Mo(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mo(7) and one Mo(9) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Mo(8) and one Zn(3) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to two equivalent Mo(9) and one Zn(3) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Zn(3) and one C(9) atom. In the twenty-first O site, O(21) is bonded in an L-shaped geometry to one Zn(3) and one C(9) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Mo(8) and one Mo(9) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one C(7) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn]1O[Mo]2O[Mo]3O[Mo]45(O2)O[Mo]42(O[Mo]4O[Zn](O[C]=O)O[Mo]6(O[Zn](O[C]=O)O[Mo]7O[Mo]6O[Mo]68(O7)O[Mo]67(O[Mo]6O[Zn](O[C]=O)O[Mo]3(O1)(O6)O7)O8)(O4)O2)O5 ,1 O=[C]O[Zn]1O[Mo]2O[Mo@]34O[Zn](O[C]=O)O[Mo]5O[Mo@@]3(O1)O[Mo@]1(O5)O[Mo@@]3(O[Mo]5O[Zn](O[C]=O)O[Mo@@]67O[Mo](O[Zn](O[C]=O)O[Mo@]6(O5)O3)O[Mo@@]3(O7)O[Mo@](O2)(O4)O3)O1. RCSR code: ofp. The MOF has largest included sphere 18.95 A, density 1.01 g/cm3, surface area 1931.39 m2/g, accessible volume 0.83 cm3/g

AZEBUE_clean

Ho2C18H6(SO4)3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(9) atom. The Ho(1)-O(10) bond length is 2.39 Å. The Ho(1)-O(11) bond length is 2.37 Å. The Ho(1)-O(12) bond length is 2.26 Å. The Ho(1)-O(5) bond length is 2.32 Å. The Ho(1)-O(6) bond length is 2.29 Å. The Ho(1)-O(9) bond length is 2.26 Å. In the second Ho site, Ho(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Ho(2)-O(1) bond length is 2.32 Å. The Ho(2)-O(2) bond length is 2.23 Å. The Ho(2)-O(3) bond length is 2.36 Å. The Ho(2)-O(4) bond length is 2.35 Å. The Ho(2)-O(7) bond length is 2.33 Å. The Ho(2)-O(8) bond length is 2.21 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(6) atom. The C(1)-C(3) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(13), one C(14), and one S(3) atom. The C(2)-C(13) bond length is 1.48 Å. The C(2)-C(14) bond length is 1.37 Å. The C(2)-S(3) bond length is 1.72 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(6), and one S(1) atom. The C(3)-C(6) bond length is 1.36 Å. The C(3)-S(1) bond length is 1.72 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(11) and one H(1) atom. The C(4)-C(11) bond length is 1.37 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(18), one C(8), and one S(3) atom. The C(5)-C(18) bond length is 1.48 Å. The C(5)-C(8) bond length is 1.37 Å. The C(5)-S(3) bond length is 1.71 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(15), one C(17), and one S(1) atom. The C(7)-C(15) bond length is 1.37 Å. The C(7)-C(17) bond length is 1.48 Å. The C(7)-S(1) bond length is 1.71 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(16), one C(9), and one S(2) atom. The C(10)-C(16) bond length is 1.49 Å. The C(10)-S(2) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(4), and one S(2) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-S(2) bond length is 1.71 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11), one O(4), and one O(9) atom. The C(12)-O(4) bond length is 1.26 Å. The C(12)-O(9) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(5), and one O(7) atom. The C(13)-O(5) bond length is 1.25 Å. The C(13)-O(7) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(12), and one O(3) atom. The C(16)-O(12) bond length is 1.26 Å. The C(16)-O(3) bond length is 1.26 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(7), one O(10), and one O(2) atom. The C(17)-O(10) bond length is 1.24 Å. The C(17)-O(2) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(11), and one O(8) atom. The C(18)-O(11) bond length is 1.26 Å. The C(18)-O(8) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(3) and one C(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(10) and one C(11) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ho(2) and one C(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ho(2) and one C(17) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ho(2) and one C(16) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ho(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ho(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ho(2) and one C(13) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ho(2) and one C(18) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Ho(1) and one C(12) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ho(1) and one C(17) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(16) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [Ho]. The MOF has largest included sphere 5.44 A, density 1.82 g/cm3, surface area 2561.82 m2/g, accessible volume 0.30 cm3/g

HEYBIX_clean

NbZn3P4(O8F)2 crystallizes in the orthorhombic Fddd space group. Nb(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NbO4F2 octahedra that share corners with four equivalent P(1)O4 tetrahedra. All Nb(1)-O(1) bond lengths are 1.98 Å. Both Nb(1)-F(1) bond lengths are 1.92 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Zn(1)-O(3) bond lengths are 1.94 Å. Both Zn(1)-O(4) bond lengths are 1.94 Å. In the second Zn site, Zn(2) is bonded to four equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Zn(2)-O(2) bond lengths are 1.94 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O4F2 octahedra, a cornercorner with one Zn(2)O4 tetrahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.51 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. F(1) is bonded in a single-bond geometry to one Nb(1) atom. Linkers: 32 [O]P([O])([O])=O. Metal clusters: 8 [Nb] ,24 [Zn]. The MOF has largest included sphere 4.41 A, density 2.23 g/cm3, surface area 2550.06 m2/g, accessible volume 0.18 cm3/g

UJIPEK_clean

HoSO5 crystallizes in the orthorhombic Pccn space group. There are four inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, an edgeedge with one Ho(3)O7 pentagonal bipyramid, and an edgeedge with one Ho(2)O6 pentagonal pyramid. The Ho(1)-O(1) bond length is 2.31 Å. The Ho(1)-O(2) bond length is 2.39 Å. The Ho(1)-O(3) bond length is 2.40 Å. The Ho(1)-O(4) bond length is 2.39 Å. The Ho(1)-O(5) bond length is 2.33 Å. The Ho(1)-O(6) bond length is 2.42 Å. The Ho(1)-O(7) bond length is 2.36 Å. In the second Ho site, Ho(2) is bonded to one O(1), one O(10), one O(11), one O(4), one O(8), and one O(9) atom to form distorted HoO6 pentagonal pyramids that share a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, an edgeedge with one Ho(1)O7 pentagonal bipyramid, and an edgeedge with one Ho(3)O7 pentagonal bipyramid. The Ho(2)-O(1) bond length is 2.32 Å. The Ho(2)-O(10) bond length is 2.34 Å. The Ho(2)-O(11) bond length is 2.31 Å. The Ho(2)-O(4) bond length is 2.37 Å. The Ho(2)-O(8) bond length is 2.40 Å. The Ho(2)-O(9) bond length is 2.32 Å. In the third Ho site, Ho(3) is bonded to one O(1), one O(12), one O(13), one O(14), one O(15), one O(3), and one O(8) atom to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(4)O4 tetrahedra, an edgeedge with one Ho(1)O7 pentagonal bipyramid, and an edgeedge with one Ho(2)O6 pentagonal pyramid. The Ho(3)-O(1) bond length is 2.43 Å. The Ho(3)-O(12) bond length is 2.36 Å. The Ho(3)-O(13) bond length is 2.31 Å. The Ho(3)-O(14) bond length is 2.33 Å. The Ho(3)-O(15) bond length is 2.34 Å. The Ho(3)-O(3) bond length is 2.39 Å. The Ho(3)-O(8) bond length is 2.32 Å. In the fourth Ho site, Ho(4) is bonded in a distorted pentagonal planar geometry to one O(17), one O(18), one O(3), one O(4), and one O(8) atom. The Ho(4)-O(17) bond length is 2.32 Å. The Ho(4)-O(18) bond length is 2.28 Å. The Ho(4)-O(3) bond length is 2.40 Å. The Ho(4)-O(4) bond length is 2.32 Å. The Ho(4)-O(8) bond length is 2.35 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(10), one O(16), one O(2), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Ho(1)O7 pentagonal bipyramids and a cornercorner with one Ho(2)O6 pentagonal pyramid. The S(1)-O(10) bond length is 1.47 Å. The S(1)-O(16) bond length is 1.46 Å. The S(1)-O(2) bond length is 1.47 Å. The S(1)-O(6) bond length is 1.49 Å. In the second S site, S(2) is bonded to one O(11), one O(15), one O(17), and one O(5) atom to form SO4 tetrahedra that share a cornercorner with one Ho(1)O7 pentagonal bipyramid, a cornercorner with one Ho(3)O7 pentagonal bipyramid, and a cornercorner with one Ho(2)O6 pentagonal pyramid. The S(2)-O(11) bond length is 1.47 Å. The S(2)-O(15) bond length is 1.46 Å. The S(2)-O(17) bond length is 1.47 Å. The S(2)-O(5) bond length is 1.47 Å. In the third S site, S(3) is bonded to one O(13), one O(19), one O(7), and one O(9) atom to form SO4 tetrahedra that share a cornercorner with one Ho(1)O7 pentagonal bipyramid, a cornercorner with one Ho(3)O7 pentagonal bipyramid, and a cornercorner with one Ho(2)O6 pentagonal pyramid. The S(3)-O(13) bond length is 1.48 Å. The S(3)-O(19) bond length is 1.45 Å. The S(3)-O(7) bond length is 1.48 Å. The S(3)-O(9) bond length is 1.47 Å. In the fourth S site, S(4) is bonded to one O(12), one O(14), one O(18), and one O(20) atom to form SO4 tetrahedra that share corners with two equivalent Ho(3)O7 pentagonal bipyramids. The S(4)-O(12) bond length is 1.46 Å. The S(4)-O(14) bond length is 1.47 Å. The S(4)-O(18) bond length is 1.48 Å. The S(4)-O(20) bond length is 1.46 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ho(1), one Ho(2), and one Ho(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one S(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ho(1), one Ho(3), and one Ho(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Ho(1), one Ho(2), and one Ho(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ho(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and one S(3) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ho(2), one Ho(3), and one Ho(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ho(2) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ho(2) and one S(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ho(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ho(3) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ho(3) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ho(3) and one S(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ho(3) and one S(2) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one S(1) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ho(4) and one S(2) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Ho(4) and one S(4) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one S(3) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one S(4) atom. Linkers: 32 [O]S([O])(=O)=O. Metal clusters: 32 [Ho]. The MOF has largest included sphere 4.71 A, density 2.98 g/cm3, surface area 1658.68 m2/g, accessible volume 0.13 cm3/g

CASTEW_clean

In3H4(C10O9)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form InO7 pentagonal bipyramids that share corners with two equivalent In(2)O6 octahedra and an edgeedge with one In(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 49-60°. The In(1)-O(1) bond length is 2.17 Å. The In(1)-O(2) bond length is 2.21 Å. The In(1)-O(5) bond length is 2.13 Å. The In(1)-O(7) bond length is 2.26 Å. The In(1)-O(8) bond length is 2.27 Å. There is one shorter (2.20 Å) and one longer (2.31 Å) In(1)-O(9) bond length. In the second In site, In(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing InO6 octahedra. Both In(2)-O(3) bond lengths are 2.09 Å. Both In(2)-O(6) bond lengths are 2.16 Å. Both In(2)-O(9) bond lengths are 2.20 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.48 Å. The C(5)-C(6) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(2) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.28 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.27 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one In(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one In(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one In(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one In(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one In(1) and one C(10) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one In(2) and two equivalent In(1) atoms. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 6 [In]. The MOF has largest included sphere 6.08 A, density 1.75 g/cm3, surface area 2310.62 m2/g, accessible volume 0.26 cm3/g

DAWWIJ_clean

Mn3C16H8(N5O4)2 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square pyramidal geometry to one N(3), one N(4), one O(1), one O(2), and one O(4) atom. The Mn(1)-N(3) bond length is 2.27 Å. The Mn(1)-N(4) bond length is 2.20 Å. The Mn(1)-O(1) bond length is 2.25 Å. The Mn(1)-O(2) bond length is 2.14 Å. The Mn(1)-O(4) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to two equivalent N(5) and two equivalent O(3) atoms. Both Mn(2)-N(5) bond lengths are 2.15 Å. Both Mn(2)-O(3) bond lengths are 2.23 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(1)-N(2) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(4); one N(1); and two equivalent H(3,4) atoms. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(1) bond length is 1.46 Å. Both C(3)-H(3,4) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(4), and one N(5) atom. The C(4)-N(4) bond length is 1.34 Å. The C(4)-N(5) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(6), one C(7), and one N(4) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-C(7) bond length is 1.39 Å. The C(5)-N(4) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(2) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one N(5) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-N(5) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one C(2), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(1) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(4), and one C(5) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(4), and one C(7) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(8) atom. Linkers: 5 [O]C(=O)[C]1N=C(Cn2cncn2)N=C1C([O])=O ,2 [O]C(=O)[C]1N=C(CN2[CH]N=C[N]2)N=C1C([O])=O ,1 [O]C(=O)C1=C(C([O])=O)N=C(Cn2cncn2)[N]1. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.15 A, density 1.46 g/cm3, surface area 3495.54 m2/g, accessible volume 0.31 cm3/g

LARVIM_clean

Fe3C24O13Cl12 crystallizes in the trigonal P-3 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(14), one O(2), and one O(6) atom to form distorted corner-sharing FeO5 square pyramids. The Fe(1)-O(1) bond length is 1.77 Å. The Fe(1)-O(10) bond length is 2.01 Å. The Fe(1)-O(14) bond length is 2.00 Å. The Fe(1)-O(2) bond length is 1.97 Å. The Fe(1)-O(6) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(15), one O(3), and one O(8) atom to form distorted corner-sharing FeO5 square pyramids. The Fe(2)-O(1) bond length is 2.04 Å. The Fe(2)-O(13) bond length is 2.16 Å. The Fe(2)-O(15) bond length is 2.10 Å. The Fe(2)-O(3) bond length is 2.16 Å. The Fe(2)-O(8) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(12), one O(7), and one O(9) atom to form distorted corner-sharing FeO5 square pyramids. The Fe(3)-O(1) bond length is 1.92 Å. The Fe(3)-O(11) bond length is 2.07 Å. The Fe(3)-O(12) bond length is 2.07 Å. The Fe(3)-O(7) bond length is 2.06 Å. The Fe(3)-O(9) bond length is 2.02 Å. In the fourth Fe site, Fe(4) is bonded to one O(16), one O(17), one O(18), one O(4), and one O(5) atom to form distorted corner-sharing FeO5 square pyramids. The Fe(4)-O(16) bond length is 2.09 Å. The Fe(4)-O(17) bond length is 2.14 Å. The Fe(4)-O(18) bond length is 1.92 Å. The Fe(4)-O(4) bond length is 2.04 Å. The Fe(4)-O(5) bond length is 2.06 Å. There are thirty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(16), and one O(17) atom. The C(1)-C(30) bond length is 1.49 Å. The C(1)-O(16) bond length is 1.20 Å. The C(1)-O(17) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(3) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.30 Å. The C(2)-O(3) bond length is 1.21 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one Cl(1) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-Cl(1) bond length is 1.72 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one Cl(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-Cl(2) bond length is 1.72 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.55 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one Cl(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-Cl(3) bond length is 1.71 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one Cl(4) atom. The C(8)-Cl(4) bond length is 1.72 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(9)-O(4) bond length is 1.22 Å. The C(9)-O(5) bond length is 1.29 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(6), and one O(7) atom. The C(10)-C(11) bond length is 1.54 Å. The C(10)-O(6) bond length is 1.29 Å. The C(10)-O(7) bond length is 1.19 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one Cl(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-Cl(5) bond length is 1.71 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one Cl(6) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-Cl(6) bond length is 1.72 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(17) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one Cl(7) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-Cl(7) bond length is 1.69 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one Cl(8) atom. The C(16)-Cl(8) bond length is 1.73 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(8), and one O(9) atom. The C(17)-O(8) bond length is 1.27 Å. The C(17)-O(9) bond length is 1.24 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(10), and one O(11) atom. The C(18)-C(19) bond length is 1.53 Å. The C(18)-O(10) bond length is 1.24 Å. The C(18)-O(11) bond length is 1.28 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.38 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one Cl(9) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-Cl(9) bond length is 1.71 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one Cl(10) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-Cl(10) bond length is 1.72 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(25) bond length is 1.49 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one Cl(11) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-Cl(11) bond length is 1.73 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(19), one C(23), and one Cl(12) atom. The C(24)-Cl(12) bond length is 1.73 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(12), and one O(13) atom. The C(25)-O(12) bond length is 1.27 Å. The C(25)-O(13) bond length is 1.18 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(14), and one O(15) atom. The C(26)-C(27) bond length is 1.54 Å. The C(26)-O(14) bond length is 1.27 Å. The C(26)-O(15) bond length is 1.25 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(32) bond length is 1.39 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one Cl(13) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-Cl(13) bond length is 1.71 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one C(30), and one Cl(14) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-Cl(14) bond length is 1.71 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(1), one C(29), and one C(31) atom. The C(30)-C(31) bond length is 1.39 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(30), one C(32), and one Cl(15) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-Cl(15) bond length is 1.72 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(27), one C(31), and one Cl(16) atom. The C(32)-Cl(16) bond length is 1.72 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Fe(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(4) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Fe(4) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Fe(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Fe(3) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Fe(2) and one C(17) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Fe(3) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(18) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Fe(3) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(25) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Fe(2) and one C(25) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Fe(1) and one C(26) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Fe(2) and one C(26) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Fe(4) and one C(1) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Fe(4) and one C(1) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to three equivalent Fe(4) atoms. There are sixteen inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(4) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one C(5) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth Cl site, Cl(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth Cl site, Cl(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth Cl site, Cl(10) is bonded in a single-bond geometry to one C(21) atom. In the eleventh Cl site, Cl(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth Cl site, Cl(12) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth Cl site, Cl(13) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth Cl site, Cl(14) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth Cl site, Cl(15) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth Cl site, Cl(16) is bonded in a single-bond geometry to one C(32) atom. Linkers: 24 [O]C(=O)c1c(Cl)c(Cl)c(C([O])=O)c(Cl)c1Cl. Metal clusters: 8 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 10.82 A, density 1.07 g/cm3, surface area 3331.11 m2/g, accessible volume 0.55 cm3/g

GIQYEL_clean

LaRu2P4H8(C2O7)2 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(6) atoms. Both La(1)-O(3) bond lengths are 2.46 Å. Both La(1)-O(6) bond lengths are 2.40 Å. Ru(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Ru(1)-O(1) bond length is 2.03 Å. The Ru(1)-O(2) bond length is 2.04 Å. The Ru(1)-O(4) bond length is 2.03 Å. The Ru(1)-O(5) bond length is 2.03 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one C(2), one P(1), one P(2), and one O(7) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-P(1) bond length is 1.84 Å. The C(1)-P(2) bond length is 1.84 Å. The C(1)-O(7) bond length is 1.45 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(1,2,3) atoms. All C(2)-H(1,2,3) bond lengths are 0.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form corner-sharing PCO3 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.50 Å. In the second P site, P(2) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form corner-sharing PCO3 tetrahedra. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.50 Å. There are two inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one O(7) atom. The H(4)-O(7) bond length is 1.03 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one C(1) and one H(4) atom. Linkers: 4 CC(O)(P([O])([O])=O)P([O])([O])=O. Metal clusters: 2 [La] ,4 [Ru]. The MOF has largest included sphere 5.05 A, density 1.69 g/cm3, surface area 2495.21 m2/g, accessible volume 0.35 cm3/g

WUHHUC_clean

ErC12H12(NO)6(C5H2)6 is Indium-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen C5H2 clusters and six ErC12H12(NO)6 clusters. In each C5H2 cluster, there are five inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a 4-coordinate geometry to one C(2), one C(4), one C(6), and one C(7) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.52 Å. The C(3)-C(7) bond length is 1.52 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a 3-coordinate geometry to one C(3) and two equivalent C(7) atoms. There is one shorter (0.83 Å) and one longer (1.25 Å) C(6)-C(7) bond length. In the fifth C site, C(7) is bonded in a distorted T-shaped geometry to one C(3) and two equivalent C(6) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In each ErC12H12(NO)6 cluster, Er(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Er(1)-O(1) bond lengths are 2.23 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(1), one C(5), and one O(1) atom. The N(1)-O(1) bond length is 1.33 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a bent 120 degrees geometry to one Er(1) and one N(1) atom. Linkers: 18 [O-][N+]1C=CC2(C=C1)[C]1[C][C][C]12.[O-][n+]1cc[c]cc1. Metal clusters: 6 [O][Er]([O])([O])([O])([O])[O]. RCSR code: pcu. The MOF has largest included sphere 4.57 A, density 1.36 g/cm3, surface area 3976.72 m2/g, accessible volume 0.24 cm3/g

ODONIF_clean

CoC14H12(NO2)2CH2(CH3(N)CN)3CHO2 is Indium-derived structured and crystallizes in the hexagonal P6_522 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules, twelve formic acid molecules, twelve CH3(N)CN clusters, and twelve CoC14H12(NO2)2 clusters. In each CH3(N)CN cluster, there are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(4) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-N(2) bond length is 1.39 Å. The C(1)-N(4) bond length is 1.32 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(5) atom. The C(2)-N(2) bond length is 1.36 Å. The C(2)-N(3) bond length is 1.34 Å. The C(2)-N(5) bond length is 1.33 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(6) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(3) bond length is 1.36 Å. The C(3)-N(6) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(4), one H(1), and one H(2) atom. The C(4)-N(4) bond length is 1.47 Å. The C(4)-H(1) bond length is 0.96 Å. The C(4)-H(2) bond length is 0.96 Å. In the fifth C site, C(6) is bonded in a 3-coordinate geometry to one N(5) and two equivalent H(3,4) atoms. The C(6)-N(5) bond length is 1.46 Å. Both C(6)-H(3,4) bond lengths are 0.97 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(5,6) atoms. The C(8)-N(6) bond length is 1.45 Å. Both C(8)-H(5,6) bond lengths are 0.97 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one C(1), one C(4), one H(2), and one H(21) atom. The N(4)-H(2) bond length is 1.64 Å. The N(4)-H(21) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(2), one C(6), and one H(22) atom. The N(5)-H(22) bond length is 0.86 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(3), one C(8), and one H(23) atom. The N(6)-H(23) bond length is 0.86 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) and one N(4) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(22) is bonded in a single-bond geometry to one N(5) atom. In the seventh H site, H(23) is bonded in a single-bond geometry to one N(6) atom. In six of the CoC14H12(NO2)2 clusters, Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(7) and two equivalent O(1) atoms. Both Co(1)-N(7) bond lengths are 2.12 Å. Both Co(1)-O(1) bond lengths are 2.06 Å. There are seven inequivalent C sites. In the first C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(9) atom. The C(13)-C(12) bond length is 1.38 Å. The C(13)-C(14) bond length is 1.36 Å. The C(13)-H(9) bond length is 0.93 Å. In the second C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one N(7), and one H(10) atom. The C(14)-N(7) bond length is 1.37 Å. The C(14)-H(10) bond length is 0.93 Å. In the third C site, C(15) is bonded in a water-like geometry to one C(12) and two equivalent H(11,12) atoms. The C(15)-C(12) bond length is 1.49 Å. Both C(15)-H(11,12) bond lengths are 0.97 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(2) bond length is 1.25 Å. In the fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(7) atom. The C(10)-N(7) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(8) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. N(7) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(14) atom. There are five inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(11,12) is bonded in a single-bond geometry to one C(15) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(5) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(5) atom. In six of the CoC14H12(NO2)2 clusters, Co(2) is bonded in a square co-planar geometry to two equivalent N(8) and two equivalent O(3) atoms. Both Co(2)-N(8) bond lengths are 2.09 Å. Both Co(2)-O(3) bond lengths are 2.09 Å. There are seven inequivalent C sites. In the first C site, C(21) is bonded in a water-like geometry to one C(18) and two equivalent H(18,19) atoms. The C(21)-C(18) bond length is 1.53 Å. Both C(21)-H(18,19) bond lengths are 0.97 Å. In the second C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(18)-C(17) bond length is 1.39 Å. The C(18)-C(19) bond length is 1.40 Å. In the third C site, C(16) is bonded in a distorted trigonal planar geometry to one C(17), one N(8), and one H(14) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-N(8) bond length is 1.35 Å. The C(16)-H(14) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(7)-O(3) bond length is 1.27 Å. The C(7)-O(4) bond length is 1.28 Å. In the fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the sixth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(16) atom. The C(19)-H(16) bond length is 0.93 Å. In the seventh C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(20)-N(8) bond length is 1.36 Å. The C(20)-H(17) bond length is 0.93 Å. N(8) is bonded in a trigonal planar geometry to one Co(2), one C(16), and one C(20) atom. There are five inequivalent H sites. In the first H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(18,19) is bonded in a single-bond geometry to one C(21) atom. There are two inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(7) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(7) atom. Linkers: 12 [O]C(=O)CNC1=NC(=[N]=C([N]1)NCC(=O)O)NCC(=O)[O] ,13 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 12 O=[C]O[Co]O[C]=O. The MOF has largest included sphere 3.90 A, density 1.28 g/cm3, surface area 4954.39 m2/g, accessible volume 0.30 cm3/g

JUJZEV_clean

Co5C44P2H30(N4O9)2(CH)2 crystallizes in the monoclinic Pc space group. The structure consists of four 02329_fluka molecules inside a Co5C44P2H30(N4O9)2 framework. In the Co5C44P2H30(N4O9)2 framework, there are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a rectangular see-saw-like geometry to one N(5), one O(13), one O(15), and one O(3) atom. The Co(1)-N(5) bond length is 2.11 Å. The Co(1)-O(13) bond length is 2.26 Å. The Co(1)-O(15) bond length is 2.06 Å. The Co(1)-O(3) bond length is 2.09 Å. In the second Co site, Co(2) is bonded to one N(3), one O(1), one O(10), and one O(8) atom to form CoNO3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra and a cornercorner with one P(2)CO3 tetrahedra. The Co(2)-N(3) bond length is 1.99 Å. The Co(2)-O(1) bond length is 1.96 Å. The Co(2)-O(10) bond length is 1.92 Å. The Co(2)-O(8) bond length is 1.94 Å. In the third Co site, Co(3) is bonded to one O(12), one O(13), one O(16), one O(3), one O(4), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one P(1)CO3 tetrahedra and a cornercorner with one P(2)CO3 tetrahedra. The Co(3)-O(12) bond length is 2.05 Å. The Co(3)-O(13) bond length is 2.12 Å. The Co(3)-O(16) bond length is 2.05 Å. The Co(3)-O(3) bond length is 2.06 Å. The Co(3)-O(4) bond length is 2.11 Å. The Co(3)-O(7) bond length is 2.05 Å. In the fourth Co site, Co(4) is bonded to one N(1), one O(11), one O(17), and one O(2) atom to form CoNO3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra and a cornercorner with one P(2)CO3 tetrahedra. The Co(4)-N(1) bond length is 2.00 Å. The Co(4)-O(11) bond length is 1.95 Å. The Co(4)-O(17) bond length is 1.96 Å. The Co(4)-O(2) bond length is 1.94 Å. In the fifth Co site, Co(5) is bonded in a rectangular see-saw-like geometry to one N(7), one O(12), one O(4), and one O(6) atom. The Co(5)-N(7) bond length is 2.12 Å. The Co(5)-O(12) bond length is 2.09 Å. The Co(5)-O(4) bond length is 2.28 Å. The Co(5)-O(6) bond length is 2.07 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one P(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-P(1) bond length is 1.80 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(4), and one O(5) atom. The C(7)-O(4) bond length is 1.28 Å. The C(7)-O(5) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(6), and one O(7) atom. The C(8)-O(6) bond length is 1.26 Å. The C(8)-O(7) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(8), and one O(9) atom. The C(9)-O(8) bond length is 1.29 Å. The C(9)-O(9) bond length is 1.23 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one P(2) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(15) bond length is 1.39 Å. The C(10)-P(2) bond length is 1.80 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(16) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(3) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(3) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(17) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(4) atom. The C(15)-H(4) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(13), and one O(14) atom. The C(16)-O(13) bond length is 1.28 Å. The C(16)-O(14) bond length is 1.24 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(15), and one O(16) atom. The C(17)-O(15) bond length is 1.26 Å. The C(17)-O(16) bond length is 1.23 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(17), and one O(18) atom. The C(18)-O(17) bond length is 1.27 Å. The C(18)-O(18) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(19)-N(1) bond length is 1.30 Å. The C(19)-N(2) bond length is 1.35 Å. The C(19)-H(5) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(1), and one H(6) atom. The C(20)-C(21) bond length is 1.33 Å. The C(20)-N(1) bond length is 1.39 Å. The C(20)-H(6) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one C(20), one N(2), and one H(7) atom. The C(21)-N(2) bond length is 1.37 Å. The C(21)-H(7) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one C(23); one N(2); and two equivalent H(8,9) atoms. The C(22)-C(23) bond length is 1.51 Å. The C(22)-N(2) bond length is 1.48 Å. Both C(22)-H(8,9) bond lengths are 0.99 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-C(28) bond length is 1.40 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(10) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-H(10) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(29) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-C(29) bond length is 1.51 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(11) atom. The C(26)-H(11) bond length is 0.95 Å. In the twenty-seventh C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(13) atom. The C(28)-H(13) bond length is 0.95 Å. In the twenty-eighth C site, C(29) is bonded in a 3-coordinate geometry to one C(25); one N(4); and two equivalent H(14,15) atoms. The C(29)-N(4) bond length is 1.46 Å. Both C(29)-H(14,15) bond lengths are 0.99 Å. In the twenty-ninth C site, C(30) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(16) atom. The C(30)-N(3) bond length is 1.35 Å. The C(30)-N(4) bond length is 1.36 Å. The C(30)-H(16) bond length is 0.95 Å. In the thirtieth C site, C(31) is bonded in a 3-coordinate geometry to one C(32), one N(4), and one H(17) atom. The C(31)-C(32) bond length is 1.36 Å. The C(31)-N(4) bond length is 1.37 Å. The C(31)-H(17) bond length is 0.95 Å. In the thirty-first C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one N(3), and one H(18) atom. The C(32)-N(3) bond length is 1.35 Å. The C(32)-H(18) bond length is 0.95 Å. In the thirty-second C site, C(33) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(19) atom. The C(33)-N(5) bond length is 1.32 Å. The C(33)-N(6) bond length is 1.34 Å. The C(33)-H(19) bond length is 0.95 Å. In the thirty-third C site, C(34) is bonded in a distorted trigonal planar geometry to one C(35), one N(5), and one H(20) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-N(5) bond length is 1.39 Å. The C(34)-H(20) bond length is 0.95 Å. In the thirty-fourth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(6), and one H(21) atom. The C(35)-N(6) bond length is 1.37 Å. The C(35)-H(21) bond length is 0.95 Å. In the thirty-fifth C site, C(36) is bonded in a 3-coordinate geometry to one C(37); one N(6); and two equivalent H(22,23) atoms. The C(36)-C(37) bond length is 1.50 Å. The C(36)-N(6) bond length is 1.46 Å. Both C(36)-H(22,23) bond lengths are 0.99 Å. In the thirty-sixth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(39) atom. The C(37)-C(38) bond length is 1.36 Å. The C(37)-C(39) bond length is 1.38 Å. In the thirty-seventh C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(42), and one H(24) atom. The C(38)-C(42) bond length is 1.41 Å. The C(38)-H(24) bond length is 0.95 Å. In the thirty-eighth C site, C(39) is bonded in a single-bond geometry to one C(37) and one H(25) atom. The C(39)-H(25) bond length is 0.95 Å. In the thirty-ninth C site, C(41) is bonded in a distorted single-bond geometry to one C(42) and one H(27) atom. The C(41)-C(42) bond length is 1.38 Å. The C(41)-H(27) bond length is 0.95 Å. In the fortieth C site, C(42) is bonded in a trigonal planar geometry to one C(38), one C(41), and one C(43) atom. The C(42)-C(43) bond length is 1.50 Å. In the forty-first C site, C(43) is bonded in a 3-coordinate geometry to one C(42), one N(8), one H(28), and one H(29) atom. The C(43)-N(8) bond length is 1.45 Å. The C(43)-H(28) bond length is 0.99 Å. The C(43)-H(29) bond length is 0.99 Å. In the forty-second C site, C(44) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(30) atom. The C(44)-N(7) bond length is 1.32 Å. The C(44)-N(8) bond length is 1.36 Å. The C(44)-H(30) bond length is 0.95 Å. In the forty-third C site, C(45) is bonded in a distorted bent 120 degrees geometry to one C(46), one N(8), and one H(31) atom. The C(45)-C(46) bond length is 1.33 Å. The C(45)-N(8) bond length is 1.38 Å. The C(45)-H(31) bond length is 0.95 Å. In the forty-fourth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(45), one N(7), and one H(32) atom. The C(46)-N(7) bond length is 1.37 Å. The C(46)-H(32) bond length is 0.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form PCO3 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(2)NO3 tetrahedra, and a cornercorner with one Co(4)NO3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.53 Å. In the second P site, P(2) is bonded to one C(10), one O(10), one O(11), and one O(12) atom to form PCO3 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(2)NO3 tetrahedra, and a cornercorner with one Co(4)NO3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. The P(2)-O(10) bond length is 1.52 Å. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(12) bond length is 1.53 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(4), one C(19), and one C(20) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(2), one C(30), and one C(32) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(29), one C(30), and one C(31) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(33), and one C(34) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(36) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Co(5), one C(44), and one C(46) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(43), one C(44), and one C(45) atom. There are twenty-seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(8,9) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(14,15) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(34) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(35) atom. In the nineteenth H site, H(22,23) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(39) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(41) atom. In the twenty-third H site, H(28) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fourth H site, H(29) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fifth H site, H(30) is bonded in a single-bond geometry to one C(44) atom. In the twenty-sixth H site, H(31) is bonded in a single-bond geometry to one C(45) atom. In the twenty-seventh H site, H(32) is bonded in a single-bond geometry to one C(46) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(4) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(3), one Co(5), and one C(7) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(5) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(9) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Co(4) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one C(16) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(17) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(18) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(18) atom. Linkers: 4 c1cc(Cn2ccnc2)cc(Cn2ccnc2)c1 ,4 [O]C(=O)c1cc(C([O])=O)c(P([O])([O])=O)cc1C([O])=O. Metal clusters: 10 [Co]. The MOF has largest included sphere 4.11 A, density 1.58 g/cm3, surface area 3577.34 m2/g, accessible volume 0.24 cm3/g

QISKIN_clean

K2CuC16NH16O9CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a K2CuC16NH16O9 framework. In the K2CuC16NH16O9 framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one O(9), and two equivalent O(8) atoms. The K(1)-O(3) bond length is 2.73 Å. The K(1)-O(4) bond length is 2.79 Å. The K(1)-O(5) bond length is 2.85 Å. The K(1)-O(7) bond length is 2.74 Å. The K(1)-O(9) bond length is 2.89 Å. There is one shorter (2.71 Å) and one longer (2.79 Å) K(1)-O(8) bond length. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(9), and two equivalent O(3) atoms. The K(2)-O(2) bond length is 3.00 Å. The K(2)-O(5) bond length is 2.70 Å. The K(2)-O(9) bond length is 2.72 Å. There is one shorter (2.67 Å) and one longer (2.79 Å) K(2)-O(3) bond length. Cu(1) is bonded to one N(1), one O(2), one O(4), and two equivalent O(1) atoms to form edge-sharing CuNO4 trigonal bipyramids. The Cu(1)-N(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 2.09 Å. The Cu(1)-O(4) bond length is 1.98 Å. There is one shorter (1.92 Å) and one longer (2.09 Å) Cu(1)-O(1) bond length. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(10) and one O(1) atom. The C(1)-C(10) bond length is 1.39 Å. The C(1)-O(1) bond length is 1.34 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-C(9) bond length is 1.42 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(16), one C(5), and one C(7) atom. The C(6)-C(16) bond length is 1.50 Å. The C(6)-C(7) bond length is 1.40 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(8)-C(9) bond length is 1.42 Å. The C(8)-H(5) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.43 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(9) atom. The C(10)-C(11) bond length is 1.50 Å. In the tenth C site, C(11) is bonded in a 3-coordinate geometry to one C(10), one N(1), one H(6), and one H(7) atom. The C(11)-N(1) bond length is 1.50 Å. The C(11)-H(6) bond length is 0.97 Å. The C(11)-H(7) bond length is 0.97 Å. In the eleventh C site, C(12) is bonded in a 3-coordinate geometry to one N(1), one H(8), and one H(9) atom. The C(12)-N(1) bond length is 1.48 Å. The C(12)-H(8) bond length is 0.97 Å. The C(12)-H(9) bond length is 0.97 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(13)-O(2) bond length is 1.28 Å. The C(13)-O(3) bond length is 1.23 Å. In the thirteenth C site, C(14) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(10,11) atoms. The C(14)-N(1) bond length is 1.48 Å. Both C(14)-H(10,11) bond lengths are 0.97 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(15)-O(4) bond length is 1.28 Å. The C(15)-O(5) bond length is 1.23 Å. In the fifteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(6), and one O(7) atom. The C(16)-O(6) bond length is 1.25 Å. The C(16)-O(7) bond length is 1.25 Å. In the sixteenth C site, C(17) is bonded in a tetrahedral geometry to one H(15), one H(16), one H(17), and one O(9) atom. The C(17)-H(15) bond length is 0.96 Å. The C(17)-H(16) bond length is 0.96 Å. The C(17)-H(17) bond length is 0.96 Å. The C(17)-O(9) bond length is 1.40 Å. N(1) is bonded in a tetrahedral geometry to one Cu(1), one C(11), one C(12), and one C(14) atom. There are fifteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(10,11) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one O(8) atom. The H(12)-O(8) bond length is 0.77 Å. In the eleventh H site, H(13) is bonded in a single-bond geometry to one O(8) atom. The H(13)-O(8) bond length is 0.80 Å. In the twelfth H site, H(14) is bonded in a single-bond geometry to one O(9) atom. The H(14)-O(9) bond length is 0.82 Å. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(2), one Cu(1), and one C(13) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one C(13) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Cu(1), and one C(15) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one C(15) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a water-like geometry to two equivalent K(1), one H(12), and one H(13) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one K(1), one K(2), one C(17), and one H(14) atom. Linkers: 2 [O]C(=O)CN(CC([O])=O)Cc1c([O])ccc2cc(C([O])=O)ccc12. Metal clusters: 4 [K] ,2 [Cu]. The MOF has largest included sphere 4.54 A, density 1.51 g/cm3, surface area 3214.84 m2/g, accessible volume 0.18 cm3/g

NIKYUC_clean

Fe(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 65-68°. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(11) bond length is 2.11 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 2.15 Å. The Fe(1)-O(7) bond length is 2.15 Å. The Fe(1)-O(9) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(2)-O(1) bond length is 2.14 Å. The Fe(2)-O(12) bond length is 2.08 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.13 Å. The Fe(2)-O(5) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.15 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Fe(3)-O(4) bond lengths are 2.12 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. Both Fe(3)-O(9) bond lengths are 2.16 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Fe(4)-O(10) bond lengths are 2.10 Å. Both Fe(4)-O(11) bond lengths are 2.15 Å. Both Fe(4)-O(8) bond lengths are 2.10 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.97 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.99 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.97 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.96 Å. The C(4)-O(7) bond length is 1.28 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.94 Å. The C(6)-O(11) bond length is 1.28 Å. The C(6)-O(12) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.90 A, density 1.73 g/cm3, surface area 2629.97 m2/g, accessible volume 0.28 cm3/g

HIFVUO01_clean

Zn(C3H3N2)2 crystallizes in the cubic I-43m space group. Zn(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 1.98 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(2) atom. Both C(2)-N(1) bond lengths are 1.29 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.95 Å. N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 12 C1=CN=C[N]1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 11.71 A, density 0.83 g/cm3, surface area 4478.45 m2/g, accessible volume 0.89 cm3/g

TOPKIT_clean

CuC10H3(SO2)2 crystallizes in the trigonal P-3m1 space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(3) atoms. The C(4)-C(7) bond length is 1.55 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a 2-coordinate geometry to two equivalent S(1) atoms. Both C(6)-S(1) bond lengths are 1.94 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(4) and two equivalent S(1) atoms. Both C(7)-S(1) bond lengths are 1.77 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. S(1) is bonded in a 4-coordinate geometry to one C(6), one C(7), and two equivalent S(1) atoms. There is one shorter (2.05 Å) and one longer (2.17 Å) S(1)-S(1) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc([C]2[S@]34[C][S@]23[S@]23[C][S@]2([C]3c2cc(C([O])=O)cc(C([O])=O)c2)[S@@]23[C][S@@]2([C]3c2cc(C([O])=O)cc(C([O])=O)c2)[S@]23[C][S@]2([C]3c2cc(C([O])=O)cc(C([O])=O)c2)[S@@]23[C][S@@]2([C]3c2cc(C([O])=O)cc(C([O])=O)c2)[S@]23[C][S@]42[C]3c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: shp. The MOF has largest included sphere 8.34 A, density 0.96 g/cm3, surface area 3486.01 m2/g, accessible volume 0.62 cm3/g

OSOTUN_clean

(ZnH14(C13N2)2)3Zn4C24H12O13 is Indium-like structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve Zn4C24H12O13 clusters and thirty-six ZnH14(C13N2)2 clusters. In each Zn4C24H12O13 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(5) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(5) bond length is 1.93 Å. All Zn(2)-O(4) bond lengths are 1.90 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(2)-C(4) bond length is 1.46 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.31 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Zn(2) and three equivalent Zn(1) atoms. In eighteen of the ZnH14(C13N2)2 clusters, Zn(3) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Zn(3)-N(1) bond lengths are 1.99 Å. Both Zn(3)-N(2) bond lengths are 2.04 Å. There are thirteen inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(9)-C(13) bond length is 1.34 Å. The C(9)-H(5) bond length is 0.93 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(10)-C(13) bond length is 1.37 Å. The C(10)-H(6) bond length is 0.93 Å. In the third C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(9) atom. The C(13)-C(15) bond length is 1.50 Å. In the fourth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(18) atom. The C(15)-C(17) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.37 Å. In the fifth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(15), one C(21), and one N(1) atom. The C(17)-C(21) bond length is 1.49 Å. The C(17)-N(1) bond length is 1.40 Å. In the sixth C site, C(18) is bonded in a trigonal planar geometry to one C(15), one C(22), and one N(2) atom. The C(18)-C(22) bond length is 1.38 Å. The C(18)-N(2) bond length is 1.33 Å. In the seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(21)-H(9) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a single-bond geometry to one C(18) and one H(10) atom. The C(22)-H(10) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one C(33), and one N(1) atom. The C(25)-C(26) bond length is 1.47 Å. The C(25)-C(33) bond length is 1.42 Å. The C(25)-N(1) bond length is 1.33 Å. In the tenth C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(13) atom. The C(26)-H(13) bond length is 0.93 Å. In the eleventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(28), one C(33), and one N(2) atom. The C(27)-C(28) bond length is 1.40 Å. The C(27)-C(33) bond length is 1.33 Å. The C(27)-N(2) bond length is 1.42 Å. In the twelfth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(33) is bonded in a single-bond geometry to one C(25), one C(27), and one H(17) atom. The C(33)-H(17) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(3), one C(17), and one C(25) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(18), and one C(27) atom. There are seven inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(33) atom. In eighteen of the ZnH14(C13N2)2 clusters, Zn(4) is bonded in a rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(4) atoms. Both Zn(4)-N(3) bond lengths are 2.07 Å. Both Zn(4)-N(4) bond lengths are 2.00 Å. There are fourteen inequivalent C sites. In the first C site, C(11) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(11)-C(14) bond length is 1.30 Å. The C(11)-H(7) bond length is 0.93 Å. In the second C site, C(12) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(12)-C(14) bond length is 1.37 Å. The C(12)-H(8) bond length is 0.93 Å. In the third C site, C(34) is bonded in a distorted single-bond geometry to two equivalent C(30) and one H(18) atom. Both C(34)-C(30) bond lengths are 1.37 Å. The C(34)-H(18) bond length is 0.93 Å. In the fourth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(16) atom. The C(14)-C(16) bond length is 1.45 Å. In the fifth C site, C(35) is bonded in a distorted single-bond geometry to two equivalent C(31) and one H(19) atom. Both C(35)-C(31) bond lengths are 1.39 Å. The C(35)-H(19) bond length is 0.93 Å. In the sixth C site, C(16) is bonded in a trigonal planar geometry to one C(14), one C(19), and one C(20) atom. The C(16)-C(19) bond length is 1.37 Å. The C(16)-C(20) bond length is 1.39 Å. In the seventh C site, C(19) is bonded in a distorted trigonal planar geometry to one C(16), one C(23), and one N(3) atom. The C(19)-C(23) bond length is 1.51 Å. The C(19)-N(3) bond length is 1.36 Å. In the eighth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(16), one C(24), and one N(4) atom. The C(20)-C(24) bond length is 1.51 Å. The C(20)-N(4) bond length is 1.43 Å. In the ninth C site, C(23) is bonded in a distorted single-bond geometry to one C(19) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. In the tenth C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the eleventh C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(15) atom. The C(29)-C(30) bond length is 1.51 Å. The C(29)-H(15) bond length is 0.93 Å. In the twelfth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(34), and one N(3) atom. The C(30)-N(3) bond length is 1.36 Å. In the thirteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(32), one C(35), and one N(4) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-N(4) bond length is 1.36 Å. In the fourteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(16) atom. The C(32)-H(16) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(4), one C(19), and one C(30) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Zn(4), one C(20), and one C(31) atom. There are eight inequivalent H sites. In the first H site, H(18) is bonded in a single-bond geometry to one C(34) atom. In the second H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. Linkers: 3 [O]C(=O)c1ccc(/C2=C3\C=C/C(=C/C4=N/C(=C(/c5ccc(C([O])=O)cc5)C5=CC=C(/C=C6/C=CC2=N6)[N]5)C=C4)[N]3)cc1 ,17 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Zn@]24n5c1ccc5C=C1[N]2=C(C=C1)C(=c1n4c(=C3)cc1)c1ccc(cc1)C(=O)[O] ,17 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Zn@@]24n5c1ccc5C=C1[N]2=C(C=C1)C(=c1n4c(=C3)cc1)c1ccc(cc1)C(=O)[O]. Metal clusters: 10 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4 ,11 [Zn]. The MOF has largest included sphere 6.49 A, density 1.07 g/cm3, surface area 4224.20 m2/g, accessible volume 0.44 cm3/g