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NADKEK_clean

YC12P3(NO3)3 crystallizes in the trigonal P-3 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form YO6 octahedra that share corners with three equivalent P(1)CO3 tetrahedra and corners with three equivalent P(2)CO3 tetrahedra. All Y(1)-O(1) bond lengths are 2.26 Å. All Y(1)-O(4) bond lengths are 2.38 Å. In the second Y site, Y(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form YO6 octahedra that share corners with three equivalent P(1)CO3 tetrahedra and corners with three equivalent P(2)CO3 tetrahedra. All Y(2)-O(2) bond lengths are 2.32 Å. All Y(2)-O(5) bond lengths are 2.35 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one P(1) and one N(1) atom. The C(1)-P(1) bond length is 1.88 Å. The C(1)-N(1) bond length is 1.49 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one C(8), and one N(1) atom. The C(2)-C(3) bond length is 1.46 Å. The C(2)-C(8) bond length is 1.49 Å. The C(2)-N(1) bond length is 1.50 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one C(7), and one N(2) atom. The C(3)-C(7) bond length is 1.48 Å. The C(3)-N(2) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one P(2) and one N(2) atom. The C(4)-P(2) bond length is 1.89 Å. The C(4)-N(2) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6) and one N(2) atom. The C(5)-C(6) bond length is 1.45 Å. The C(5)-N(2) bond length is 1.46 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5) and one N(1) atom. The C(6)-N(1) bond length is 1.45 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(3) atom. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(2) atom. 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 distorted PCO3 tetrahedra that share a cornercorner with one Y(1)O6 octahedra and a cornercorner with one Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. The P(1)-O(1) bond length is 1.47 Å. The P(1)-O(2) bond length is 1.48 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one C(4), one O(4), one O(5), and one O(6) atom to form distorted PCO3 tetrahedra that share a cornercorner with one Y(1)O6 octahedra and a cornercorner with one Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.46 Å. The P(2)-O(6) bond length is 1.48 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one C(1), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(3), one C(4), and one C(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Y(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(2) and one P(1) 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 distorted bent 150 degrees geometry to one Y(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(2) atom. Linkers: 6 [C][C]1[C]([C])N([C]P([O])([O])=O)[C][C]N1[C]P([O])([O])=O. Metal clusters: 4 [Y]. The MOF has largest included sphere 5.32 A, density 1.50 g/cm3, surface area 3927.62 m2/g, accessible volume 0.27 cm3/g

NEDXOL_clean

Zn2C17P2H17(NO2)4C9H5 crystallizes in the orthorhombic Pnnm space group. The structure consists of two C9H5 clusters inside a Zn2C17P2H17(NO2)4 framework. In each C9H5 cluster, there are five inequivalent C sites. In the first C site, C(13) is bonded in a single-bond geometry to two equivalent C(6) and one H(11) atom. Both C(13)-C(6) bond lengths are 1.39 Å. The C(13)-H(11) bond length is 0.88 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 1.40 Å. The C(2)-H(1) bond length is 0.96 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 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 1.02 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(13), one C(3), and one C(6) atom. The C(6)-C(6) bond length is 1.41 Å. There are three inequivalent H sites. In the first H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the Zn2C17P2H17(NO2)4 framework, Zn(1) is bonded to one N(1), one N(2), one O(1), and one O(4) atom to form ZnN2O2 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. The Zn(1)-N(1) bond length is 2.02 Å. The Zn(1)-N(2) bond length is 2.02 Å. The Zn(1)-O(1) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.90 Å. There are nine inequivalent C sites. In the first C site, C(14) is bonded in a distorted single-bond geometry to two equivalent C(12) and one H(12) atom. Both C(14)-C(12) bond lengths are 1.39 Å. The C(14)-H(12) 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(4) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(4) bond length is 0.94 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(3) bond length is 0.98 Å. In the fourth C site, C(7) is bonded in a distorted water-like 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 1.01 Å. In the fifth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one H(6) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(6) bond length is 0.99 Å. In the sixth 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 1.49 Å. In the seventh 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 0.98 Å. In the eighth 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 1.34 Å. The C(11)-H(8) bond length is 0.92 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(9) atom. The C(12)-C(12) bond length is 1.40 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 corners with two equivalent Zn(1)N2O2 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.50 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(2) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(7) atom. There are nine inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(1) 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(8) atom. In the fifth H site, H(7) 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(11) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one O(2) atom. The H(9)-O(2) bond length is 0.87 Å. In the eighth H site, H(10) is bonded in a single-bond geometry to one O(3) atom. The H(10)-O(3) bond length is 0.96 Å. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. There are four 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(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(9) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(10) 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. Linkers: 4 c1cc(-c2cc(-c3ccncc3)c(-c3ccncc3)cc2-c2ccncc2)ccn1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 6.00 A, density 1.20 g/cm3, surface area 4451.64 m2/g, accessible volume 0.37 cm3/g

HADXIW_clean

U2Co(CO)12 crystallizes in the triclinic P-1 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 2.44 Å. The U(1)-O(2) bond length is 2.33 Å. The U(1)-O(3) bond length is 2.40 Å. The U(1)-O(4) bond length is 2.42 Å. Co(1) is bonded in a linear geometry to two equivalent O(5) atoms. Both Co(1)-O(5) 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 C(2), one C(3), and one C(6) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(6) bond length is 1.39 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(2)-C(5) bond length is 1.52 Å. The C(2)-C(6) 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(1), one O(2), and one O(6) atom. The C(3)-O(2) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(3) atom. The C(4)-C(6) bond length is 1.51 Å. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(3) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(4), and one O(5) atom. The C(5)-O(4) bond length is 1.25 Å. The C(5)-O(5) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one U(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Co(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(3) atom. Linkers: 1 [O]C(=O)c1c(C([O])=O)c(C([O])=O)c(C([O])=O)c(C([O])=O)c1C([O])=O. Metal clusters: 2 [U] ,1 [Co]. The MOF has largest included sphere 4.67 A, density 2.30 g/cm3, surface area 1967.21 m2/g, accessible volume 0.20 cm3/g

LIHKAQ_clean

InCP2H3O9 crystallizes in the orthorhombic Cmcm space group. In(1) is bonded in a distorted hexagonal bipyramidal geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. The In(1)-O(3) bond length is 2.08 Å. The In(1)-O(4) bond length is 2.09 Å. The In(1)-O(5) bond length is 2.24 Å. The In(1)-O(6) bond length is 2.21 Å. Both In(1)-O(1) bond lengths are 2.12 Å. Both In(1)-O(2) bond lengths are 2.08 Å. C(1) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(1)-O(5) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to one H(1), one H(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms. The P(1)-H(1) bond length is 1.39 Å. The P(1)-H(2) bond length is 1.39 Å. The P(1)-O(3) bond length is 1.50 Å. Both P(1)-O(1) bond lengths are 1.42 Å. Both P(1)-O(2) bond lengths are 1.47 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one P(2), one H(3), one O(7), and two equivalent O(4) atoms. The P(2)-P(2) bond length is 1.42 Å. The P(2)-H(3) bond length is 1.44 Å. The P(2)-O(7) bond length is 1.48 Å. Both P(2)-O(4) bond lengths are 1.56 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one P(2) atom. In the second H site, H(1) is bonded in a 3-coordinate geometry to one P(1) and two equivalent O(2) atoms. Both H(1)-O(2) bond lengths are 1.58 Å. In the third H site, H(2) is bonded in a 3-coordinate geometry to one P(1) and two equivalent O(1) atoms. Both H(2)-O(1) bond lengths are 1.69 Å. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one In(1) and two equivalent P(2) atoms. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(1) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one In(1), one P(1), one H(2), and one O(2) atom. The O(1)-O(2) bond length is 0.74 Å. In the sixth O site, O(7) is bonded in a distorted single-bond geometry to one P(2) and one O(7) atom. The O(7)-O(7) bond length is 0.97 Å. In the seventh O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one In(1), one P(1), one H(1), and one O(1) atom. Linkers: 4 [H].[O].[O]OPO[O] ,4 O1O[P@H]2O[P@@H]12.[O] ,4 [O]O[PH2]([O])O[O] ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [In]. The MOF has largest included sphere 4.21 A, density 2.44 g/cm3, surface area 2008.58 m2/g, accessible volume 0.19 cm3/g

LIJNOJ_clean

MnC22H14(NO2)2(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixteen 02329_fluka molecules inside a MnC22H14(NO2)2 framework. In the MnC22H14(NO2)2 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one N(1), one N(2), one O(2), one O(3), one O(4), and one O(7) atom. The Mn(1)-N(1) bond length is 2.35 Å. The Mn(1)-N(2) bond length is 2.31 Å. The Mn(1)-O(2) bond length is 2.18 Å. The Mn(1)-O(3) bond length is 2.16 Å. The Mn(1)-O(4) bond length is 2.16 Å. The Mn(1)-O(7) bond length is 2.12 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one N(3), one N(4), one O(1), one O(5), one O(6), and one O(8) atom. The Mn(2)-N(3) bond length is 2.28 Å. The Mn(2)-N(4) bond length is 2.31 Å. The Mn(2)-O(1) bond length is 2.13 Å. The Mn(2)-O(5) bond length is 2.15 Å. The Mn(2)-O(6) bond length is 2.18 Å. The Mn(2)-O(8) bond length is 2.17 Å. There are forty-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 1.52 Å. The C(1)-O(1) bond length is 1.25 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(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 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 1.40 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(10), one C(3), and one C(5) atom. The C(4)-C(10) bond length is 1.48 Å. The C(4)-C(5) bond length is 1.40 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 0.95 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4,10) atom. The C(7)-H(4,10) 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(1) and one H(5) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-H(5) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(6) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. In the tenth C site, C(11) is bonded in a single-bond geometry to one C(10) and one H(7) atom. The C(11)-H(7) bond length is 0.95 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(12)-N(1) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(13)-C(14) bond length is 1.52 Å. The C(13)-O(3) bond length is 1.25 Å. The C(13)-O(4) bond length is 1.26 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(19) bond length is 1.39 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(9) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(22) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(22) bond length is 1.48 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(4,10) atom. The C(17)-H(4,10) bond length is 0.95 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(20) is bonded in a 2-coordinate geometry to one N(2) and one H(13) atom. The C(20)-N(2) bond length is 1.35 Å. The C(20)-H(13) bond length is 0.95 Å. In the nineteenth C site, C(21) is bonded in a single-bond geometry to one C(22) and one H(14) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-H(14) bond length is 0.95 Å. In the twentieth C site, C(22) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(23) atom. The C(22)-C(23) bond length is 1.39 Å. In the twenty-first C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(15) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(15) bond length is 0.95 Å. In the twenty-second C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(2), and one H(16) atom. The C(24)-N(2) bond length is 1.34 Å. The C(24)-H(16) bond length is 0.95 Å. In the twenty-third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(5), and one O(6) atom. The C(25)-C(26) bond length is 1.51 Å. The C(25)-O(5) bond length is 1.25 Å. The C(25)-O(6) bond length is 1.26 Å. In the twenty-fourth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(31) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(31) bond length is 1.39 Å. In the twenty-fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(17) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(17) bond length is 0.95 Å. In the twenty-sixth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(34) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(34) bond length is 1.48 Å. In the twenty-seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(18) atom. The C(29)-H(18) bond length is 0.95 Å. In the twenty-eighth C site, C(31) is bonded in a distorted single-bond geometry to one C(26) and one H(20) atom. The C(31)-H(20) bond length is 0.95 Å. In the twenty-ninth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21,24) atom. The C(32)-N(3) bond length is 1.34 Å. The C(32)-H(21,24) bond length is 0.95 Å. In the thirtieth C site, C(33) is bonded in a single-bond geometry to one C(34) and one H(22) atom. The C(33)-C(34) bond length is 1.40 Å. The C(33)-H(22) bond length is 0.95 Å. In the thirty-first C site, C(34) is bonded in a trigonal planar geometry to one C(28), one C(33), and one C(35) atom. The C(34)-C(35) bond length is 1.39 Å. In the thirty-second C site, C(35) is bonded in a single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.95 Å. In the thirty-third C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21,24) atom. The C(36)-N(3) bond length is 1.34 Å. The C(36)-H(21,24) bond length is 0.95 Å. In the thirty-fourth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(7), and one O(8) atom. The C(37)-C(38) bond length is 1.52 Å. The C(37)-O(7) bond length is 1.25 Å. The C(37)-O(8) bond length is 1.26 Å. In the thirty-fifth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(43) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-C(43) bond length is 1.39 Å. In the thirty-sixth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(25) atom. The C(39)-C(40) bond length is 1.40 Å. The C(39)-H(25) bond length is 0.95 Å. In the thirty-seventh C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(46) atom. The C(40)-C(41) bond length is 1.40 Å. The C(40)-C(46) bond length is 1.48 Å. In the thirty-eighth C site, C(41) is bonded in a distorted single-bond geometry to one C(40) and one H(26) atom. The C(41)-H(26) bond length is 0.95 Å. In the thirty-ninth C site, C(43) is bonded in a distorted single-bond geometry to one C(38) and one H(28) atom. The C(43)-H(28) bond length is 0.95 Å. In the fortieth C site, C(44) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(29) atom. The C(44)-N(4) bond length is 1.35 Å. The C(44)-H(29) bond length is 0.95 Å. In the forty-first C site, C(45) is bonded in a single-bond geometry to one C(46) and one H(30) atom. The C(45)-C(46) bond length is 1.40 Å. The C(45)-H(30) bond length is 0.95 Å. In the forty-second C site, C(46) is bonded in a trigonal planar geometry to one C(40), one C(45), and one C(47) atom. The C(46)-C(47) bond length is 1.39 Å. In the forty-third C site, C(47) is bonded in a single-bond geometry to one C(46) and one H(31) atom. The C(47)-H(31) bond length is 0.95 Å. In the forty-fourth C site, C(48) is bonded in a 2-coordinate geometry to one N(4) and one H(32) atom. The C(48)-N(4) bond length is 1.34 Å. The C(48)-H(32) 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 Mn(1), one C(12), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mn(1), one C(20), and one C(24) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mn(2), one C(32), and one C(36) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Mn(2), one C(44), and one C(48) atom. There are twenty-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(4,10) 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(9) 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(15) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the seventeenth H site, H(21,24) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(33) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(39) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(41) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(43) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one C(44) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(45) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(47) atom. In the twenty-sixth H site, H(32) is bonded in a single-bond geometry to one C(48) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Mn(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(25) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(25) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(37) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(37) atom. Linkers: 16 [O]C(=O)c1cccc(-c2ccncc2)c1. Metal clusters: 8 [Mn]. The MOF has largest included sphere 4.87 A, density 1.30 g/cm3, surface area 4443.82 m2/g, accessible volume 0.29 cm3/g

DOWQIP_clean

Zn5(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are five 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(4) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.90 Å. The Zn(1)-O(2) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 2.00 Å. The Zn(1)-O(4) bond length is 2.02 Å. In the second Zn site, Zn(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(2)-O(5) bond length is 1.92 Å. The Zn(2)-O(6) bond length is 1.92 Å. The Zn(2)-O(7) bond length is 1.98 Å. The Zn(2)-O(8) bond length is 2.00 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(3), one O(7), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(3)-O(10) bond length is 1.95 Å. The Zn(3)-O(3) bond length is 1.99 Å. The Zn(3)-O(7) bond length is 1.99 Å. The Zn(3)-O(9) bond length is 1.89 Å. In the fourth Zn site, Zn(4) is bonded to one O(11), one O(12), one O(4), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(4)-O(11) bond length is 1.92 Å. The Zn(4)-O(12) bond length is 1.92 Å. The Zn(4)-O(4) bond length is 1.98 Å. The Zn(4)-O(8) bond length is 2.00 Å. In the fifth Zn site, Zn(5) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form ZnO4 tetrahedra 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 a cornercorner with one P(4)O4 tetrahedra. The Zn(5)-O(13) bond length is 1.91 Å. The Zn(5)-O(14) bond length is 1.93 Å. The Zn(5)-O(15) bond length is 1.96 Å. The Zn(5)-O(16) bond length is 1.96 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, and corners with two equivalent Zn(3)O4 tetrahedra. The P(1)-O(14) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(11), one O(15), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(15) bond length is 1.52 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(4)O4 tetrahedra. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.51 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(10), one O(16), one O(2), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.51 Å. The P(4)-O(2) bond length is 1.53 Å. The P(4)-O(8) bond length is 1.57 Å. There are sixteen 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(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(4), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Zn(2), one Zn(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Zn(2), one Zn(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zn(5) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Zn(5) and one P(4) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 20 [Zn]. The MOF has largest included sphere 3.87 A, density 2.65 g/cm3, surface area 2291.32 m2/g, accessible volume 0.14 cm3/g

IKOVAH_clean

KEuC14H6(SO5)2 crystallizes in the trigonal R3c space group. K(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(8) atom. The K(1)-O(2) bond length is 2.59 Å. The K(1)-O(3) bond length is 2.77 Å. The K(1)-O(4) bond length is 2.66 Å. The K(1)-O(5) bond length is 2.89 Å. The K(1)-O(8) bond length is 2.81 Å. Eu(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(6), one O(9), two equivalent O(1), and two equivalent O(7) atoms. The Eu(1)-O(2) bond length is 2.46 Å. The Eu(1)-O(3) bond length is 2.41 Å. The Eu(1)-O(6) bond length is 2.51 Å. The Eu(1)-O(9) bond length is 2.38 Å. There is one shorter (2.39 Å) and one longer (2.63 Å) Eu(1)-O(1) bond length. There is one shorter (2.43 Å) and one longer (2.65 Å) Eu(1)-O(7) bond length. There are fourteen 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 1.38 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 S(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-S(1) bond length is 1.79 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 1.37 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 1.36 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(6) is bonded in a distorted single-bond geometry to one C(1) 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 1.27 Å. The C(7)-O(2) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(5) 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(12), and one C(14) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-C(14) bond length is 1.53 Å. In the eleventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) 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 S(2) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-S(2) bond length is 1.80 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(6), and one O(7) atom. The C(14)-O(6) bond length is 1.26 Å. The C(14)-O(7) 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(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(6) 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(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one O(3), one O(4), and one O(5) atom. The S(1)-O(3) bond length is 1.47 Å. The S(1)-O(4) bond length is 1.46 Å. The S(1)-O(5) bond length is 1.43 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one O(10), one O(8), and one O(9) atom. The S(2)-O(10) bond length is 1.45 Å. The S(2)-O(8) bond length is 1.44 Å. The S(2)-O(9) bond length is 1.46 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Eu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Eu(1), and one C(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Eu(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one K(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one K(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Eu(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Eu(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one K(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Eu(1) and one S(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one S(2) atom. Linkers: 18 [O]C(=O)c1ccc(-c2ccc(C([O])=O)c(S([O])([O])[O])c2)cc1S([O])([O])[O]. Metal clusters: 18 [K] ,18 [Eu]. The MOF has largest included sphere 16.05 A, density 1.01 g/cm3, surface area 2612.59 m2/g, accessible volume 0.58 cm3/g

VOVLAV_clean

U3H4(C5O4)4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(2), one O(4), one O(5), one O(6), and one O(7) atom. The U(1)-O(2) bond length is 2.40 Å. The U(1)-O(4) bond length is 2.34 Å. The U(1)-O(5) bond length is 2.44 Å. The U(1)-O(6) bond length is 2.43 Å. The U(1)-O(7) bond length is 2.30 Å. In the second U site, U(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Both U(2)-O(1) bond lengths are 2.41 Å. Both U(2)-O(3) bond lengths are 2.37 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(3), and one O(4) atom. The C(1)-C(2) bond length is 1.48 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(9) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(9) bond length is 1.42 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 1.37 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(6) atom. The C(4)-C(5) bond length is 1.47 Å. The C(4)-C(6) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(5)-O(5) bond length is 1.28 Å. The C(5)-O(6) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(7), and one O(8) atom. The C(7)-O(7) bond length is 1.28 Å. The C(7)-O(8) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6), one C(9), and one H(2) atom. The C(8)-C(9) bond length is 1.40 Å. 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(10), one C(2), and one C(8) atom. The C(9)-C(10) bond length is 1.52 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.25 Å. The C(10)-O(2) bond length is 1.25 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(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(2) and one C(10) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(10) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one U(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(1) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one U(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one U(1) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one U(1) and one C(7) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(7) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 12 [U]. The MOF has largest included sphere 7.10 A, density 1.82 g/cm3, surface area 2081.25 m2/g, accessible volume 0.36 cm3/g

SODQOT_clean

Cu2C9H4O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted corner-sharing CuO4 trigonal pyramids. The Cu(1)-O(1) bond length is 2.16 Å. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.93 Å. The Cu(1)-O(6) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded to one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form CuO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 trigonal pyramids and an edgeedge with one Cu(2)O5 trigonal bipyramid. The Cu(2)-O(4) bond length is 2.19 Å. The Cu(2)-O(5) bond length is 1.96 Å. The Cu(2)-O(7) bond length is 1.97 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Cu(2)-O(6) bond length. 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(3), one O(2), and one O(5) atom. The C(1)-C(3) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(5) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. The C(2)-C(6) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. The C(2)-C(9) 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(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 1.40 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(4) atom. The C(4)-C(8) bond length is 1.39 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(4) atom. The C(5)-C(8) bond length is 1.51 Å. The C(5)-O(1) 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 distorted single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(6)-H(1) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(7) atom. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(7) atom. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(7) bond length is 1.25 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 1.00 Å. 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(4) atom. There are seven 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(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the sixth O site, O(6) is bonded to one Cu(1), two equivalent Cu(2), and one H(2) atom to form distorted edge-sharing OCu3H tetrahedra. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(9) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O[Cu@]12O[C]O[Cu](O[C]O1)O[C]O[Cu@]1(O)O[C]O[Cu](O[C]O2)O[C]O1. RCSR code: rtl. The MOF has largest included sphere 6.38 A, density 1.16 g/cm3, surface area 3110.89 m2/g, accessible volume 0.51 cm3/g

HEFDIH_clean

MoMn2C35N17H40(CH)2 crystallizes in the trigonal R3 space group. The structure consists of eighteen 02329_fluka molecules inside a MoMn2C35N17H40 framework. In the MoMn2C35N17H40 framework, Mo(1) is bonded in a pentagonal bipyramidal geometry to one C(10), one C(11), one C(29), one C(32), one C(37), one C(6), and one C(8) atom. The Mo(1)-C(10) bond length is 2.11 Å. The Mo(1)-C(11) bond length is 2.14 Å. The Mo(1)-C(29) bond length is 2.14 Å. The Mo(1)-C(32) bond length is 2.16 Å. The Mo(1)-C(37) bond length is 2.17 Å. The Mo(1)-C(6) bond length is 2.12 Å. The Mo(1)-C(8) bond length is 2.15 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a pentagonal bipyramidal geometry to one N(1), one N(10), one N(16), one N(3), one N(5), one N(6), and one N(7) atom. The Mn(1)-N(1) bond length is 2.34 Å. The Mn(1)-N(10) bond length is 2.28 Å. The Mn(1)-N(16) bond length is 2.21 Å. The Mn(1)-N(3) bond length is 2.26 Å. The Mn(1)-N(5) bond length is 2.26 Å. The Mn(1)-N(6) bond length is 2.23 Å. The Mn(1)-N(7) bond length is 2.26 Å. In the second Mn site, Mn(2) is bonded in a pentagonal bipyramidal geometry to one N(11), one N(12), one N(14), one N(17), one N(2), one N(8), and one N(9) atom. The Mn(2)-N(11) bond length is 2.33 Å. The Mn(2)-N(12) bond length is 2.26 Å. The Mn(2)-N(14) bond length is 2.29 Å. The Mn(2)-N(17) bond length is 2.32 Å. The Mn(2)-N(2) bond length is 2.23 Å. The Mn(2)-N(8) bond length is 2.32 Å. The Mn(2)-N(9) bond length is 2.22 Å. There are thirty-five inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(1), one H(1), and one H(2) atom. The C(1)-N(1) bond length is 1.44 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(28), one C(33), and one N(2) atom. The C(2)-C(28) bond length is 1.50 Å. The C(2)-C(33) bond length is 1.38 Å. The C(2)-N(2) bond length is 1.30 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(10), one H(3), and one H(4) atom. The C(3)-N(10) bond length is 1.45 Å. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.97 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(25), one C(7), and one N(7) atom. The C(4)-C(25) bond length is 1.49 Å. The C(4)-C(7) bond length is 1.49 Å. The C(4)-N(7) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(20), one C(31), and one N(3) atom. The C(5)-C(20) bond length is 1.49 Å. The C(5)-C(31) bond length is 1.45 Å. The C(5)-N(3) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a distorted linear geometry to one Mo(1) and one N(6) atom. The C(6)-N(6) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(24), one C(4), and one N(5) atom. The C(7)-C(24) bond length is 1.36 Å. The C(7)-N(5) bond length is 1.32 Å. In the eighth C site, C(8) is bonded in a distorted linear geometry to one Mo(1) and one N(8) atom. The C(8)-N(8) bond length is 1.16 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one N(10) and two equivalent H(5,6) atoms. The C(9)-N(10) bond length is 1.45 Å. Both C(9)-H(5,6) bond lengths are 0.97 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one Mo(1) and one N(16) atom. The C(10)-N(16) bond length is 1.13 Å. In the eleventh C site, C(11) is bonded in a distorted linear geometry to one Mo(1) and one N(4) atom. The C(11)-N(4) bond length is 1.15 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one N(11), one H(7), and one H(8) atom. The C(12)-N(11) bond length is 1.42 Å. The C(12)-H(7) bond length is 0.97 Å. The C(12)-H(8) bond length is 0.97 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(17), one C(34), and one N(14) atom. The C(13)-C(17) bond length is 1.46 Å. The C(13)-C(34) bond length is 1.50 Å. The C(13)-N(14) bond length is 1.28 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(31) and one H(10) atom. The C(15)-C(31) bond length is 1.38 Å. The C(15)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal non-coplanar geometry to one N(12), one H(11), and one H(12) atom. The C(16)-N(12) bond length is 1.41 Å. The C(16)-H(11) bond length is 0.97 Å. The C(16)-H(12) bond length is 0.97 Å. In the sixteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(13), one C(26), and one N(2) atom. The C(17)-C(26) bond length is 1.39 Å. The C(17)-N(2) bond length is 1.34 Å. In the seventeenth C site, C(18) is bonded in a 3-coordinate geometry to one N(3), one H(13), and one H(14) atom. The C(18)-N(3) bond length is 1.43 Å. The C(18)-H(13) bond length is 0.97 Å. The C(18)-H(14) bond length is 0.97 Å. In the eighteenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(5), one H(16), one H(17), and one H(18) atom. The C(20)-H(16) bond length is 0.96 Å. The C(20)-H(17) bond length is 0.96 Å. The C(20)-H(18) bond length is 0.96 Å. In the nineteenth C site, C(21) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(19,20) atoms. The C(21)-N(9) bond length is 1.47 Å. Both C(21)-H(19,20) bond lengths are 0.97 Å. In the twentieth C site, C(22) is bonded in a 3-coordinate geometry to one N(12), one H(21), and one H(22) atom. The C(22)-N(12) bond length is 1.43 Å. The C(22)-H(21) bond length is 0.97 Å. The C(22)-H(22) bond length is 0.97 Å. In the twenty-first C site, C(23) is bonded in a 3-coordinate geometry to one N(7) and two equivalent H(23,24) atoms. The C(23)-N(7) bond length is 1.44 Å. Both C(23)-H(23,24) bond lengths are 0.97 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(7) and one H(25) atom. The C(24)-H(25) bond length is 0.93 Å. In the twenty-third C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(4); one H(28); and two equivalent H(26,27) atoms. The C(25)-H(28) bond length is 0.96 Å. Both C(25)-H(26,27) bond lengths are 0.96 Å. In the twenty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(17) and one H(29) atom. The C(26)-H(29) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(28); one H(31); and two equivalent H(30,32) atoms. The C(27)-C(28) bond length is 1.48 Å. The C(27)-H(31) bond length is 0.96 Å. Both C(27)-H(30,32) bond lengths are 0.96 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(2), one C(27), and one N(9) atom. The C(28)-N(9) bond length is 1.24 Å. In the twenty-seventh C site, C(29) is bonded in a distorted linear geometry to one Mo(1) and one N(15) atom. The C(29)-N(15) bond length is 1.14 Å. In the twenty-eighth C site, C(30) is bonded in a 3-coordinate geometry to one N(11) and two equivalent H(33,34) atoms. The C(30)-N(11) bond length is 1.42 Å. Both C(30)-H(33,34) bond lengths are 0.97 Å. In the twenty-ninth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(15), one C(5), and one N(5) atom. The C(31)-N(5) bond length is 1.32 Å. In the thirtieth C site, C(32) is bonded in a distorted linear geometry to one Mo(1) and one N(13) atom. The C(32)-N(13) bond length is 1.14 Å. In the thirty-first C site, C(33) is bonded in a distorted single-bond geometry to one C(2) and one H(35) atom. The C(33)-H(35) bond length is 0.93 Å. In the thirty-second C site, C(34) is bonded in a trigonal non-coplanar geometry to one C(13); one H(37); and two equivalent H(36,38) atoms. The C(34)-H(37) bond length is 0.96 Å. Both C(34)-H(36,38) bond lengths are 0.96 Å. In the thirty-third C site, C(35) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(39,40) atoms. The C(35)-N(1) bond length is 1.42 Å. Both C(35)-H(39,40) bond lengths are 0.97 Å. In the thirty-fourth C site, C(36) is bonded in a 3-coordinate geometry to one N(14) and two equivalent H(41,42) atoms. The C(36)-N(14) bond length is 1.44 Å. Both C(36)-H(41,42) bond lengths are 0.97 Å. In the thirty-fifth C site, C(37) is bonded in a distorted linear geometry to one Mo(1) and one N(17) atom. The C(37)-N(17) bond length is 1.16 Å. There are seventeen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one C(1), and one C(35) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mn(2), one C(17), and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mn(1), one C(18), and one C(5) atom. In the fourth N site, N(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mn(1), one C(31), and one C(7) atom. In the sixth N site, N(6) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Mn(1), one C(23), and one C(4) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one Mn(2) and one C(8) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Mn(2), one C(21), and one C(28) atom. In the tenth N site, N(10) is bonded in a trigonal non-coplanar geometry to one Mn(1), one C(3), and one C(9) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one C(12), and one C(30) atom. In the twelfth N site, N(12) is bonded in a trigonal non-coplanar geometry to one Mn(2), one C(16), and one C(22) atom. In the thirteenth N site, N(13) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Mn(2), one C(13), and one C(36) atom. In the fifteenth N site, N(15) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth N site, N(16) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(10) atom. In the seventeenth N site, N(17) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(37) atom. There are thirty-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(2) is bonded in a single-bond geometry to one C(1) 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(3) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(12) 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(10) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(16) 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(18) atom. In the twelfth H site, H(14) 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(20) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(19,20) is bonded in a single-bond geometry to one C(21) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(23,24) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(26,27) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(25) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one C(26) atom. In the twenty-fourth H site, H(30,32) is bonded in a single-bond geometry to one C(27) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(27) atom. In the twenty-sixth H site, H(33,34) is bonded in a single-bond geometry to one C(30) atom. In the twenty-seventh H site, H(35) is bonded in a single-bond geometry to one C(33) atom. In the twenty-eighth H site, H(36,38) is bonded in a single-bond geometry to one C(34) atom. In the twenty-ninth H site, H(37) is bonded in a single-bond geometry to one C(34) atom. In the thirtieth H site, H(39,40) is bonded in a single-bond geometry to one C(35) atom. In the thirty-first H site, H(41,42) is bonded in a single-bond geometry to one C(36) atom. Linkers: 2 C/C1=N\CC[N]CC[N]CC/N=C(\C)c2cccc1n2. Metal clusters: 6 [Mn] ,3 [Mo]. The MOF has largest included sphere 4.92 A, density 1.42 g/cm3, surface area 4411.93 m2/g, accessible volume 0.20 cm3/g

QUGZEZ_clean

Gd3Mn2C16(N12O)4 crystallizes in the cubic Pn-3n space group. Gd(1) is bonded in a 8-coordinate geometry to four equivalent N(3) and four equivalent O(1) atoms. All Gd(1)-N(3) bond lengths are 2.51 Å. All Gd(1)-O(1) bond lengths are 2.50 Å. Mn(1) is bonded in an octahedral geometry to six equivalent N(4) atoms. All Mn(1)-N(4) bond lengths are 2.27 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to three equivalent C(1) and one O(1) atom. All C(2)-C(1) bond lengths are 1.51 Å. The C(2)-O(1) bond length is 1.39 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(3), and one N(4) atom. The C(1)-N(3) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.31 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one N(2) and one N(3) atom. The N(1)-N(2) bond length is 1.32 Å. The N(1)-N(3) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(4) atom. The N(2)-N(4) bond length is 1.35 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Gd(1), one C(1), and one N(1) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mn(1), one C(1), and one N(2) atom. O(1) is bonded in a distorted single-bond geometry to three equivalent Gd(1) and one C(2) atom. Linkers: 5 [O]C(C1=N[N]N=N1)(C1=N[N]N=N1)C1=N[N]N=N1 ,6 [O]C(C1=NN=N[N]1)(C1=N[N]N=N1)C1=N[N]N=N1 ,1 [O]C(C1=NN=N[N]1)(C1=NN=N[N]1)C1=N[N]N=N1. Metal clusters: 12 [Gd] ,8 [Mn]. The MOF has largest included sphere 5.07 A, density 2.00 g/cm3, surface area 2179.17 m2/g, accessible volume 0.17 cm3/g

UQEGII_clean

V6Mo12Ni2C40PH48(N8O17)2 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(4) atoms. The V(1)-O(5) bond length is 1.63 Å. All V(1)-O(4) bond lengths are 1.92 Å. In the second V site, V(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(2) and two equivalent O(3) atoms. Both V(2)-O(2) bond lengths are 2.04 Å. Both V(2)-O(3) bond lengths are 2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(4) atoms. The Mo(1)-O(2) bond length is 1.82 Å. The Mo(1)-O(3) bond length is 1.79 Å. There is one shorter (2.02 Å) and one longer (2.05 Å) Mo(1)-O(4) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mo(2)-O(1) bond lengths are 2.55 Å. Both Mo(2)-O(2) bond lengths are 1.92 Å. Both Mo(2)-O(3) bond lengths are 1.92 Å. Ni(1) is bonded in a square pyramidal geometry to four equivalent N(1) and one O(5) atom. All Ni(1)-N(1) bond lengths are 2.09 Å. The Ni(1)-O(5) bond length is 2.06 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one N(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(5) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. The C(2)-C(2) bond length is 1.47 Å. The C(2)-C(3) bond length is 1.37 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(2) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-N(2) 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(1), one H(2), and one H(3) atom. The C(4)-H(1) bond length is 0.96 Å. The C(4)-H(2) bond length is 0.96 Å. The C(4)-H(3) bond length is 0.96 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(4,5,6) atoms. All C(5)-H(4,5,6) bond lengths are 0.96 Å. P(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All P(1)-O(1) bond lengths are 1.53 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ni(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(3) and one N(1) atom. There are four 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) 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(4,5,6) is bonded in a single-bond geometry to one C(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a linear geometry to one V(1) and one Ni(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Mo(2) and one P(1) atom. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one V(2), one Mo(1), and one Mo(2) atom. In the fourth O site, O(3) is bonded in a distorted T-shaped geometry to one V(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent Mo(1) atoms. Linkers: 5 CC1=NN=C(C)[C]1C1=C(C)[N]N=C1C ,2 C[C]1N=NC(C)=C1C1=C(C)[N]N=C1C ,1 CC1=N[N]C(C)=C1C1=C(C)[N]N=C1C. Metal clusters: 2 [Ni]O[V]123O[Mo]4O[Mo]56O[Mo](O[Mo]78O[Mo](O[Mo]9%10O[Mo](O[Mo]%11(O4)O[Mo](O5)O[V](O[Ni])(O[Mo](O6)O7)(O[Mo](O%11)O9)O[Mo](O8)O%10)O1)O2)O3.[V].[V].[V].[V]. The MOF has largest included sphere 7.87 A, density 1.74 g/cm3, surface area 2458.09 m2/g, accessible volume 0.32 cm3/g

SOHMUY_clean

(Zn2C20N7H14I4)2ZnC16N5H10I2ZnC4H4(NI)2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four C4NH2 clusters, eight Zn2C20N7H14I4 clusters, four ZnC16N5H10I2 clusters, and four ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(38) is bonded in a distorted single-bond geometry to one C(41) and one H(26) atom. The C(38)-C(41) bond length is 1.40 Å. The C(38)-H(26) bond length is 0.93 Å. In the second C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(28) atom. The C(40)-C(41) bond length is 1.35 Å. The C(40)-H(28) bond length is 0.93 Å. In the third C site, C(41) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(41)-C(42) bond length is 1.51 Å. In the fourth C site, C(42) is bonded in a distorted trigonal planar geometry to one C(41), one N(16), and one N(18) atom. The C(42)-N(16) bond length is 1.34 Å. The C(42)-N(18) bond length is 1.29 Å. In the fifth C site, C(44) is bonded in a distorted single-bond geometry to one C(47) and one H(30) atom. The C(44)-C(47) bond length is 1.39 Å. The C(44)-H(30) bond length is 0.93 Å. In the sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(47) and one H(32) atom. The C(46)-C(47) bond length is 1.38 Å. The C(46)-H(32) bond length is 0.93 Å. In the seventh C site, C(47) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(47)-C(48) bond length is 1.46 Å. In the eighth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47), one N(16), and one N(17) atom. The C(48)-N(16) bond length is 1.29 Å. The C(48)-N(17) bond length is 1.35 Å. In the ninth C site, C(50) is bonded in a distorted single-bond geometry to one C(53) and one H(34) atom. The C(50)-C(53) bond length is 1.40 Å. The C(50)-H(34) bond length is 0.93 Å. In the tenth C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(36) atom. The C(52)-C(53) bond length is 1.31 Å. The C(52)-H(36) bond length is 0.93 Å. In the eleventh C site, C(53) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(54) atom. The C(53)-C(54) bond length is 1.51 Å. In the twelfth C site, C(54) is bonded in a distorted trigonal planar geometry to one C(53), one N(17), and one N(18) atom. The C(54)-N(17) bond length is 1.31 Å. The C(54)-N(18) bond length is 1.30 Å. There are three inequivalent N sites. In the first N site, N(16) is bonded in a bent 120 degrees geometry to one C(42) and one C(48) atom. In the second N site, N(17) is bonded in a bent 120 degrees geometry to one C(48) and one C(54) atom. In the third N site, N(18) is bonded in a bent 120 degrees geometry to one C(42) and one C(54) atom. There are six inequivalent H sites. In the first H site, H(34) is bonded in a single-bond geometry to one C(50) atom. In the second H site, H(36) is bonded in a single-bond geometry to one C(52) atom. In the third H site, H(26) is bonded in a single-bond geometry to one C(38) atom. In the fourth H site, H(28) is bonded in a single-bond geometry to one C(40) atom. In the fifth H site, H(30) is bonded in a single-bond geometry to one C(44) atom. In the sixth H site, H(32) is bonded in a single-bond geometry to one C(46) atom. In four of the Zn2C20N7H14I4 clusters, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(2), one N(8), one I(1), and one I(2) atom. The Zn(1)-N(2) bond length is 2.07 Å. The Zn(1)-N(8) bond length is 2.05 Å. The Zn(1)-I(1) bond length is 2.55 Å. The Zn(1)-I(2) bond length is 2.55 Å. In the second Zn site, Zn(3) is bonded in a distorted tetrahedral geometry to one N(1), one N(9), one I(5), and one I(6) atom. The Zn(3)-N(1) bond length is 2.05 Å. The Zn(3)-N(9) bond length is 2.04 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 twenty 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 1.37 Å. 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(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one H(2) atom. The C(2)-C(5) bond length is 1.41 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 1.37 Å. The C(3)-H(3) 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(4) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(4) bond length is 0.93 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 1.46 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.36 Å. The C(6)-N(6) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(5) atom. The C(7)-C(8) bond length is 1.36 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(11), one C(7), and one H(6) atom. The C(8)-C(11) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth 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 1.38 Å. The C(9)-H(7) bond length is 0.93 Å. In the tenth 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 1.36 Å. The C(10)-H(8) 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(8) atom. The C(11)-C(12) bond length is 1.52 Å. In the twelfth 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 1.32 Å. In the thirteenth 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 1.37 Å. The C(14)-H(10) bond length is 0.93 Å. In the fourteenth 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 1.46 Å. The C(16)-H(12) bond length is 0.93 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 1.50 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 1.37 Å. The C(18)-N(6) bond length is 1.31 Å. In the seventeenth 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 1.37 Å. The C(25)-H(17) bond length is 0.93 Å. In the eighteenth 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 1.32 Å. The C(27)-H(19) bond length is 0.93 Å. In the nineteenth 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 1.36 Å. The C(31)-H(21) bond length is 0.93 Å. In the twentieth 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 1.37 Å. The C(33)-H(23) bond length is 0.93 Å. There are seven inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(7), and one C(9) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(18) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(6) atom. In the fifth N site, N(1) is bonded in a trigonal planar geometry to one Zn(3), one C(1), and one C(3) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(25), and one C(27) atom. In the seventh 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 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(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(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(10) 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 C(16) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(33) 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(5) is bonded in a single-bond geometry to one Zn(3) atom. In the fourth I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In four of the Zn2C20N7H14I4 clusters, there are two inequivalent Zn sites. In the first Zn site, Zn(5) is bonded in a tetrahedral geometry to one N(13), one N(20), one I(10), and one I(9) atom. The Zn(5)-N(13) bond length is 2.07 Å. The Zn(5)-N(20) bond length is 2.07 Å. The Zn(5)-I(10) bond length is 2.54 Å. The Zn(5)-I(9) bond length is 2.57 Å. In the second Zn site, Zn(6) is bonded in a tetrahedral geometry to one N(14), one N(21), one I(11), and one I(12) atom. The Zn(6)-N(14) bond length is 2.07 Å. The Zn(6)-N(21) bond length is 2.05 Å. The Zn(6)-I(11) bond length is 2.56 Å. The Zn(6)-I(12) bond length is 2.56 Å. There are twenty inequivalent C sites. In the first C site, C(61) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(41) atom. The C(61)-N(20) bond length is 1.30 Å. The C(61)-H(41) bond length is 0.93 Å. In the second C site, C(62) is bonded in a distorted single-bond geometry to one C(65) and one H(42) atom. The C(62)-C(65) bond length is 1.37 Å. The C(62)-H(42) bond length is 0.93 Å. In the third C site, C(63) is bonded in a distorted bent 120 degrees geometry to one C(64), one N(20), and one H(43) atom. The C(63)-C(64) bond length is 1.43 Å. The C(63)-N(20) bond length is 1.40 Å. The C(63)-H(43) bond length is 0.93 Å. In the fourth C site, C(64) is bonded in a distorted trigonal planar geometry to one C(63), one C(65), and one H(44) atom. The C(64)-C(65) bond length is 1.32 Å. The C(64)-H(44) bond length is 0.93 Å. In the fifth C site, C(65) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(66) atom. The C(65)-C(66) bond length is 1.53 Å. In the sixth C site, C(66) is bonded in a distorted trigonal planar geometry to one C(65), one N(22), and one N(23) atom. The C(66)-N(22) bond length is 1.31 Å. The C(66)-N(23) bond length is 1.31 Å. In the seventh C site, C(68) is bonded in a distorted single-bond geometry to one C(71) and one H(46) atom. The C(68)-C(71) bond length is 1.43 Å. The C(68)-H(46) bond length is 0.93 Å. In the eighth C site, C(70) is bonded in a distorted single-bond geometry to one C(69), one C(71), and one H(48) atom. The C(70)-C(69) bond length is 1.36 Å. The C(70)-C(71) bond length is 1.38 Å. The C(70)-H(48) bond length is 0.93 Å. In the ninth C site, C(71) is bonded in a trigonal planar geometry to one C(68), one C(70), and one C(72) atom. The C(71)-C(72) bond length is 1.42 Å. In the tenth C site, C(72) is bonded in a trigonal planar geometry to one C(71), one N(23), and one N(24) atom. The C(72)-N(23) bond length is 1.40 Å. The C(72)-N(24) bond length is 1.32 Å. In the eleventh C site, C(67) is bonded in a distorted bent 120 degrees geometry to one N(21) and one H(45) atom. The C(67)-N(21) bond length is 1.30 Å. The C(67)-H(45) bond length is 0.93 Å. In the twelfth C site, C(69) is bonded in a distorted trigonal planar geometry to one C(70), one N(21), and one H(47) atom. The C(69)-N(21) bond length is 1.36 Å. The C(69)-H(47) bond length is 0.93 Å. In the thirteenth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(25) atom. The C(37)-N(13) bond length is 1.32 Å. The C(37)-H(25) bond length is 0.93 Å. In the fourteenth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(27) atom. The C(39)-N(13) bond length is 1.33 Å. The C(39)-H(27) bond length is 0.93 Å. In the fifteenth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(14) and one H(29) atom. The C(43)-N(14) bond length is 1.34 Å. The C(43)-H(29) bond length is 0.93 Å. In the sixteenth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(14) and one H(31) atom. The C(45)-N(14) bond length is 1.30 Å. The C(45)-H(31) bond length is 0.93 Å. In the seventeenth C site, C(56) is bonded in a distorted single-bond geometry to one C(59) and one H(38) atom. The C(56)-C(59) bond length is 1.40 Å. The C(56)-H(38) bond length is 0.93 Å. In the eighteenth C site, C(58) is bonded in a distorted single-bond geometry to one C(59) and one H(40) atom. The C(58)-C(59) bond length is 1.37 Å. The C(58)-H(40) bond length is 0.93 Å. In the nineteenth C site, C(59) is bonded in a trigonal planar geometry to one C(56), one C(58), and one C(60) atom. The C(59)-C(60) bond length is 1.54 Å. In the twentieth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(59), one N(22), and one N(24) atom. The C(60)-N(22) bond length is 1.32 Å. The C(60)-N(24) bond length is 1.31 Å. There are seven inequivalent N sites. In the first N site, N(13) is bonded in a trigonal planar geometry to one Zn(5), one C(37), and one C(39) atom. In the second N site, N(14) is bonded in a trigonal planar geometry to one Zn(6), one C(43), and one C(45) atom. In the third N site, N(20) is bonded in a trigonal planar geometry to one Zn(5), one C(61), and one C(63) atom. In the fourth N site, N(21) is bonded in a trigonal planar geometry to one Zn(6), one C(67), and one C(69) atom. In the fifth N site, N(22) is bonded in a bent 120 degrees geometry to one C(60) and one C(66) atom. In the sixth N site, N(23) is bonded in a bent 120 degrees geometry to one C(66) and one C(72) atom. In the seventh N site, N(24) is bonded in a bent 120 degrees geometry to one C(60) and one C(72) atom. There are fourteen inequivalent H sites. In the first H site, H(38) is bonded in a single-bond geometry to one C(56) atom. In the second H site, H(41) is bonded in a single-bond geometry to one C(61) atom. In the third H site, H(42) is bonded in a single-bond geometry to one C(62) atom. In the fourth H site, H(43) is bonded in a single-bond geometry to one C(63) atom. In the fifth H site, H(44) is bonded in a single-bond geometry to one C(64) atom. In the sixth H site, H(48) is bonded in a single-bond geometry to one C(70) atom. In the seventh H site, H(46) is bonded in a single-bond geometry to one C(68) atom. In the eighth H site, H(47) is bonded in a single-bond geometry to one C(69) atom. In the ninth H site, H(40) is bonded in a single-bond geometry to one C(58) atom. In the tenth H site, H(45) is bonded in a single-bond geometry to one C(67) atom. In the eleventh H site, H(27) is bonded in a single-bond geometry to one C(39) atom. In the twelfth H site, H(25) is bonded in a single-bond geometry to one C(37) atom. In the thirteenth H site, H(31) is bonded in a single-bond geometry to one C(45) atom. In the fourteenth H site, H(29) is bonded in a single-bond geometry to one C(43) atom. There are four inequivalent I sites. In the first I site, I(9) is bonded in a single-bond geometry to one Zn(5) atom. In the second I site, I(10) is bonded in a single-bond geometry to one Zn(5) atom. In the third I site, I(11) is bonded in a single-bond geometry to one Zn(6) atom. In the fourth I site, I(12) is bonded in a single-bond geometry to one Zn(6) atom. In each ZnC16N5H10I2 cluster, Zn(2) is bonded in a tetrahedral geometry to one N(3), one N(7), one I(3), and one I(4) atom. The Zn(2)-N(3) bond length is 2.05 Å. The Zn(2)-N(7) bond length is 2.07 Å. The Zn(2)-I(3) bond length is 2.56 Å. The Zn(2)-I(4) bond length is 2.53 Å. There are sixteen inequivalent C sites. In the first 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 1.38 Å. The C(13)-H(9) bond length is 0.93 Å. In the second C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11) atom. The C(15)-N(3) bond length is 1.36 Å. The C(15)-H(11) bond length is 0.93 Å. In the third 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 1.37 Å. The C(19)-H(13) bond length is 0.93 Å. In the fourth 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 1.37 Å. The C(20)-H(14) bond length is 0.93 Å. In the fifth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(7), and one H(15) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-N(7) bond length is 1.33 Å. The C(21)-H(15) bond length is 0.93 Å. In the sixth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(16) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-H(16) bond length is 0.93 Å. In the seventh 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 1.47 Å. In the eighth 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 1.32 Å. The C(24)-N(12) bond length is 1.34 Å. In the ninth 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 1.40 Å. The C(26)-H(18) bond length is 0.93 Å. In the tenth 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 1.38 Å. The C(28)-H(20) bond length is 0.93 Å. In the eleventh 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 1.47 Å. In the twelfth 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 1.38 Å. The C(30)-N(11) bond length is 1.32 Å. In the thirteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(35) and one H(22,24) atom. The C(32)-C(35) bond length is 1.37 Å. The C(32)-H(22,24) bond length is 0.93 Å. In the fourteenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(22,24) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-H(22,24) bond length is 0.93 Å. In the fifteenth 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 1.49 Å. In the sixteenth 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 1.33 Å. The C(36)-N(12) bond length is 1.31 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(13), and one C(15) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(19), and one C(21) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(30) and one C(36) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(24) and one C(36) atom. There are nine inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(15) 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(14) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(22,24) is bonded in a single-bond geometry to one C(32) atom. There are two inequivalent I sites. In the first I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In each ZnC4H4(NI)2 cluster, Zn(4) is bonded in a distorted tetrahedral geometry to one N(15), one N(19), one I(7), and one I(8) atom. The Zn(4)-N(15) bond length is 2.06 Å. The Zn(4)-N(19) bond length is 2.07 Å. The Zn(4)-I(7) bond length is 2.56 Å. The Zn(4)-I(8) bond length is 2.54 Å. There are four inequivalent C sites. In the first C site, C(55) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(37) atom. The C(55)-N(19) bond length is 1.33 Å. The C(55)-H(37) bond length is 0.93 Å. In the second C site, C(49) is bonded in a distorted bent 120 degrees geometry to one N(15) and one H(33) atom. The C(49)-N(15) bond length is 1.38 Å. The C(49)-H(33) bond length is 0.93 Å. In the third C site, C(51) is bonded in a distorted bent 120 degrees geometry to one N(15) and one H(35) atom. The C(51)-N(15) bond length is 1.31 Å. The C(51)-H(35) bond length is 0.93 Å. In the fourth C site, C(57) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(39) atom. The C(57)-N(19) bond length is 1.29 Å. The C(57)-H(39) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(15) is bonded in a trigonal planar geometry to one Zn(4), one C(49), and one C(51) atom. In the second N site, N(19) is bonded in a trigonal planar geometry to one Zn(4), one C(55), and one C(57) atom. There are four inequivalent H sites. In the first H site, H(33) is bonded in a single-bond geometry to one C(49) atom. In the second H site, H(35) is bonded in a single-bond geometry to one C(51) atom. In the third H site, H(37) is bonded in a single-bond geometry to one C(55) atom. In the fourth H site, H(39) is bonded in a single-bond geometry to one C(57) atom. There are two inequivalent I sites. In the first I site, I(7) is bonded in a single-bond geometry to one Zn(4) atom. In the second I site, I(8) is bonded in a single-bond geometry to one Zn(4) 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 8.21 A, density 1.22 g/cm3, surface area 3304.88 m2/g, accessible volume 0.50 cm3/g

PUDSIR01_clean

Eu2C42H18(SO6)3 crystallizes in the monoclinic C2/c space group. The structure consists of a Eu2C42H18(SO6)3 framework. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(14), one O(2), one O(6), and one O(8) atom. The Eu(1)-O(12) bond length is 2.46 Å. The Eu(1)-O(13) bond length is 2.45 Å. The Eu(1)-O(14) bond length is 2.50 Å. The Eu(1)-O(2) bond length is 2.31 Å. The Eu(1)-O(6) bond length is 2.36 Å. The Eu(1)-O(8) bond length is 2.35 Å. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(17), one O(18), one O(5), and one O(7) atom. The Eu(2)-O(1) bond length is 2.40 Å. The Eu(2)-O(11) bond length is 2.30 Å. The Eu(2)-O(17) bond length is 2.54 Å. The Eu(2)-O(18) bond length is 2.42 Å. The Eu(2)-O(5) bond length is 2.36 Å. The Eu(2)-O(7) bond length is 2.35 Å. There are forty-two 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 1.51 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(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) 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(5), and one H(1) atom. The C(3)-C(5) bond length is 1.37 Å. 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 C(2) 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 trigonal planar geometry to one C(3), one C(7), and one S(1) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-S(1) bond length is 1.77 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.37 Å. 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(5), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.48 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 1.40 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(8), and one S(1) atom. The C(9)-C(11) bond length is 1.38 Å. The C(9)-S(1) bond length is 1.76 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(8) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(5) atom. The C(11)-C(13) bond length is 1.39 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(12)-C(13) bond length is 1.39 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(11), one C(12), and one C(14) atom. The C(13)-C(14) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(14)-O(5) bond length is 1.25 Å. The C(14)-O(6) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(7), and one O(8) atom. The C(15)-C(16) bond length is 1.51 Å. The C(15)-O(7) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.24 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(18) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-C(18) bond length is 1.39 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(8) atom. The C(18)-C(20) bond length is 1.37 Å. The C(18)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(19)-C(21) bond length is 1.41 Å. The C(19)-H(9) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(21), and one S(2) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-S(2) bond length is 1.77 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(22) atom. The C(21)-C(22) bond length is 1.49 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(24) atom. The C(22)-C(23) bond length is 1.36 Å. The C(22)-C(24) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(10) atom. The C(23)-H(10) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(22), one C(26), and one S(2) atom. The C(24)-C(26) bond length is 1.38 Å. The C(24)-S(2) bond length is 1.75 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(27) and one H(11) atom. The C(25)-C(27) bond length is 1.39 Å. The C(25)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(24), one C(27), and one H(12) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-H(12) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(28) atom. The C(27)-C(28) bond length is 1.50 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(27), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.25 Å. The C(28)-O(12) bond length is 1.25 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(13), and one O(14) atom. The C(29)-C(30) bond length is 1.50 Å. The C(29)-O(13) bond length is 1.25 Å. The C(29)-O(14) bond length is 1.25 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(32) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(32) bond length is 1.39 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30), one C(33), and one H(13) atom. The C(31)-C(33) bond length is 1.39 Å. The C(31)-H(13) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(32)-H(14) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(31), one C(35), and one S(3) atom. The C(33)-C(35) bond length is 1.39 Å. The C(33)-S(3) bond length is 1.77 Å. In the thirty-fourth C site, C(34) is bonded in a single-bond geometry to one C(35) and one H(15) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(15) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(33), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.48 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(38) atom. The C(36)-C(37) bond length is 1.38 Å. The C(36)-C(38) bond length is 1.39 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(39), and one S(3) atom. The C(37)-C(39) bond length is 1.37 Å. The C(37)-S(3) bond length is 1.77 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(36) and one H(16) atom. The C(38)-H(16) 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(37), one C(41), and one H(17) atom. The C(39)-C(41) bond length is 1.39 Å. The C(39)-H(17) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(18) atom. The C(40)-C(41) bond length is 1.40 Å. The C(40)-H(18) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(39), one C(40), and one C(42) atom. The C(41)-C(42) bond length is 1.50 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(17), and one O(18) atom. The C(42)-O(17) bond length is 1.25 Å. The C(42)-O(18) bond length is 1.25 Å. 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(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(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) 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(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(34) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(38) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(39) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(40) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one C(9), one O(3), and one O(4) atom. The S(1)-O(3) bond length is 1.44 Å. The S(1)-O(4) bond length is 1.43 Å. In the second S site, S(2) is bonded in a distorted bent 120 degrees geometry to one C(20), one C(24), one O(10), and one O(9) atom. The S(2)-O(10) bond length is 1.42 Å. The S(2)-O(9) bond length is 1.45 Å. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one C(33), one C(37), one O(15), and one O(16) atom. The S(3)-O(15) bond length is 1.43 Å. The S(3)-O(16) bond length is 1.43 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Eu(2) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(15) atom. In the ninth O site, O(18) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(42) atom. In the tenth O site, O(9) is bonded in a single-bond geometry to one S(2) atom. In the eleventh O site, O(10) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(11) is bonded in a distorted linear geometry to one Eu(2) and one C(28) atom. In the thirteenth O site, O(12) is bonded in a distorted water-like geometry to one Eu(1) and one C(28) atom. In the fourteenth O site, O(13) is bonded in an L-shaped geometry to one Eu(1) and one C(29) atom. In the fifteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(29) atom. In the sixteenth O site, O(15) is bonded in a single-bond geometry to one S(3) atom. In the seventeenth O site, O(16) is bonded in a single-bond geometry to one S(3) atom. In the eighteenth O site, O(17) is bonded in a distorted single-bond geometry to one Eu(2) and one C(42) atom. Linkers: 12 [O]C(=O)c1ccc2c(c1)S(=O)(=O)c1cc(C([O])=O)ccc1-2. Metal clusters: 4 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: sxb. The MOF has largest included sphere 7.00 A, density 1.03 g/cm3, surface area 3591.44 m2/g, accessible volume 0.62 cm3/g

XAFFER_clean

ZnH8(C3O)4C8NH4 is Indium-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is zero-dimensional and consists of four n,n,n',n'-tetramethylbenzidine molecules and four ZnH8(C3O)4 clusters. In each ZnH8(C3O)4 cluster, Zn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(1)-O(1) bond lengths are 2.03 Å. Both Zn(1)-O(2) bond lengths are 2.03 Å. There are six 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 1.47 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(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) 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(7), and one H(1) atom. The C(3)-C(7) bond length is 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one H(3) atom. The C(6)-C(5) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) 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(3) and one H(4) atom. The C(7)-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(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(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) 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 Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 3 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(-c3ccc(N(c4ccc(C([O])=O)cc4)c4ccc(C([O])=O)cc4)cc3)cc2)cc1. Metal clusters: 2 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: pts. The MOF has largest included sphere 14.22 A, density 0.36 g/cm3, surface area 4483.73 m2/g, accessible volume 2.39 cm3/g

PUWDOA_clean

Zn3C54H32O13 is gamma nitrogen structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Zn3C54H32O13 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(2)O5 square pyramid and a cornercorner with one Zn(1)O4 tetrahedra. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.91 Å. The Zn(1)-O(7) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing ZnO5 square pyramids. The Zn(2)-O(7) bond length is 2.06 Å. Both Zn(2)-O(1) bond lengths are 2.05 Å. Both Zn(2)-O(4) bond lengths are 2.09 Å. There are twenty-seven 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 1.28 Å. In the second C site, C(9) is bonded in a single-bond geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(8) bond length is 1.41 Å. The C(9)-H(6) bond length is 0.95 Å. In the third C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(14) bond length is 1.51 Å. In the fourth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.95 Å. In the fifth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(21) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(21) bond length is 1.51 Å. In the sixth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(8) atom. The C(13)-C(8) bond length is 1.38 Å. The C(13)-H(8) bond length is 0.95 Å. In the seventh C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.33 Å. The C(14)-C(19) bond length is 1.40 Å. In the eighth 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 ninth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the tenth C site, C(21) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.32 Å. The C(21)-C(26) bond length is 1.42 Å. In the eleventh C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(13) atom. The C(22)-H(13) bond length is 0.95 Å. In the twelfth C site, C(26) is bonded in a single-bond geometry to one C(21) and one H(16) atom. The C(26)-H(16) bond length is 0.95 Å. In the thirteenth 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)-C(17) bond length is 1.51 Å. The C(20)-O(3) bond length is 1.27 Å. The C(20)-O(4) bond length is 1.23 Å. In the fourteenth C site, C(23) is bonded in a single-bond geometry to one C(24) and one H(14) atom. The C(23)-C(24) bond length is 1.34 Å. The C(23)-H(14) bond length is 0.95 Å. In the fifteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.33 Å. The C(24)-C(27) bond length is 1.58 Å. In the sixteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(15) atom. The C(25)-H(15) bond length is 0.95 Å. In the seventeenth C site, C(27) is bonded in a bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(27)-O(5) bond length is 1.17 Å. The C(27)-O(6) bond length is 1.20 Å. In the eighteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-H(10) bond length is 0.95 Å. In the nineteenth 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 1.36 Å. The C(2)-C(7) bond length is 1.38 Å. In the twentieth 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 0.95 Å. In the twenty-first 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 1.36 Å. The C(4)-H(3) bond length is 0.95 Å. In the twenty-second 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 1.43 Å. The C(5)-C(8) bond length is 1.50 Å. In the twenty-third 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 1.42 Å. In the twenty-fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one H(4) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(4) bond length is 0.95 Å. In the twenty-fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(5) atom. The C(7)-H(5) bond length is 0.95 Å. In the twenty-sixth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. In the twenty-seventh C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(18)-H(11) bond length is 0.95 Å. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.84 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(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(2) 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(20) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(20) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one C(27) and one H(1) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Zn(1) atoms. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1. Metal clusters: 4 O[C]O[Zn@]12O[C]O[Zn]3(O[C]O[Zn@](O[C]O)(O[C]O3)O1)O[C]O2. RCSR code: sit. The MOF has largest included sphere 10.51 A, density 0.77 g/cm3, surface area 4591.67 m2/g, accessible volume 0.87 cm3/g

NEJRUR_clean

CuC13NH8O4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CuC13NH8O4 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(3), one O(5), and one O(7) atom. The Cu(1)-N(1) bond length is 2.16 Å. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 1.98 Å. The Cu(1)-O(7) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a square pyramidal geometry to one N(2), one O(2), one O(4), one O(6), and one O(8) atom. The Cu(2)-N(2) bond length is 2.15 Å. The Cu(2)-O(2) bond length is 1.97 Å. The Cu(2)-O(4) bond length is 1.96 Å. The Cu(2)-O(6) bond length is 1.96 Å. The Cu(2)-O(8) bond length is 1.96 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(1)-C(5) 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 1.25 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(2)-C(11) bond length is 1.49 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(3)-C(8) bond length is 1.51 Å. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(4)-C(14) bond length is 1.49 Å. The C(4)-O(7) bond length is 1.26 Å. The C(4)-O(8) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(6) atom. The C(5)-C(10) bond length is 1.39 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(5) and one H(1) atom. The C(6)-H(1) bond length is 0.94 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(2,3) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(2,3) bond length is 0.94 Å. In the eighth 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 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(2,3) atom. The C(9)-H(2,3) bond length is 0.94 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(10)-H(4) bond length is 0.94 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(2) 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 single-bond geometry to one C(11) and one H(5,8) atom. The C(12)-H(5,8) bond length is 0.94 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(6) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-H(6) bond length is 0.94 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(4) atom. The C(14)-C(15) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(15)-H(7) bond length is 0.94 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(5,8) atom. The C(16)-H(5,8) bond length is 0.94 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(17)-N(1) bond length is 1.33 Å. The C(17)-H(9) bond length is 0.94 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-H(10) bond length is 0.94 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 1.48 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(11) atom. The C(20)-H(11) bond length is 0.94 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(21)-N(1) bond length is 1.33 Å. The C(21)-H(12) bond length is 0.94 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one N(2), and one H(13) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-N(2) bond length is 1.33 Å. The C(22)-H(13) bond length is 0.94 Å. In the twenty-third C site, C(23) is bonded in a single-bond geometry to one C(22), one C(24), and one H(14) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(14) bond length is 0.94 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 C(25) atom. The C(24)-C(25) bond length is 1.37 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(15) atom. The C(25)-H(15) bond length is 0.94 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(16) atom. The C(26)-N(2) bond length is 1.32 Å. The C(26)-H(16) 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 Cu(1), one C(17), and one C(21) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(22), and one C(26) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(7) 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(5,8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(15) 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(10) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. There are eight 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(4) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 4.69 A, density 1.24 g/cm3, surface area 3982.19 m2/g, accessible volume 0.34 cm3/g

GIZXET_clean

ZnH8(C3O)8(CH)8 crystallizes in the orthorhombic Pbca space group. The structure consists of sixty-four 02329_fluka molecules inside a ZnH8(C3O)8 framework. In each ZnH8(C3O)8 framework, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(5), and one O(7) atom. The Zn(1)-O(1) 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. The Zn(1)-O(7) bond length is 1.94 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 C(2), one O(1), and one O(2) atom. The C(1)-C(2) 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 trigonal planar geometry to one C(1), one C(15), and one C(3) atom. The C(2)-C(15) bond length is 1.40 Å. The C(2)-C(3) bond length is 1.39 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 1.44 Å. The C(3)-C(8) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) 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(4) atom. The C(7)-C(8) bond length is 1.42 Å. The C(7)-H(4) 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 1.40 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(16) bond length is 1.50 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-C(15) bond length is 1.44 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(8) atom. The C(14)-C(15) bond length is 1.43 Å. The C(14)-H(8) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(2) atom. In the twelfth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.29 Å. The C(16)-O(4) bond length is 1.23 Å. In the thirteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(5), and one O(6) atom. The C(17)-C(18) bond length is 1.51 Å. The C(17)-O(5) bond length is 1.27 Å. The C(17)-O(6) bond length is 1.23 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(24) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-C(24) bond length is 1.41 Å. In the fifteenth 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 1.43 Å. The C(19)-C(24) bond length is 1.43 Å. In the sixteenth C site, C(20) is bonded in a single-bond geometry to one C(19) and one H(9) atom. The C(20)-H(9) bond length is 0.95 Å. In the seventeenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(12) atom. The C(23)-C(24) bond length is 1.43 Å. The C(23)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(24) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(23) atom. In the nineteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(7), and one O(8) atom. The C(25)-C(26) bond length is 1.51 Å. The C(25)-O(7) bond length is 1.27 Å. The C(25)-O(8) bond length is 1.23 Å. In the twentieth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(32) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-C(32) bond length is 1.40 Å. In the twenty-first 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 1.43 Å. The C(27)-C(32) bond length is 1.44 Å. In the twenty-second C site, C(28) is bonded in a single-bond geometry to one C(27) and one H(13) atom. The C(28)-H(13) bond length is 0.95 Å. In the twenty-third C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(16) atom. The C(31)-C(32) bond length is 1.43 Å. The C(31)-H(16) bond length is 0.95 Å. In the twenty-fourth C site, C(32) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(31) atom. There are eight 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(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(5) 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(14) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(28) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(31) atom. There are eight 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 single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(16) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(17) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(25) atom. Linkers: 18 [O]C(=O)c1c2ccccc2c(C([O])=O)c2ccccc12. Metal clusters: 8 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: dia. The MOF has largest included sphere 4.76 A, density 0.98 g/cm3, surface area 5038.51 m2/g, accessible volume 0.46 cm3/g

XAPGOK_clean

AgH2(C3N2)2 crystallizes in the orthorhombic Pnma space group. Ag(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ag(1)-N(1) bond lengths are 2.42 Å. Both Ag(1)-N(2) bond lengths are 2.48 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.44 Å. The C(1)-N(1) bond length is 1.14 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(2) atom. The C(2)-C(3) bond length is 1.39 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(2), and one H(1) atom. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(1) bond length is 1.01 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one Ag(1) and one C(1) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(2), and one C(3) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. Linkers: 4 N#Cc1cnc(C#N)cn1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 4.30 A, density 1.66 g/cm3, surface area 3360.65 m2/g, accessible volume 0.26 cm3/g

PUMZAZ_clean

Gd3C11PNH7O19(CH2)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve 02329_fluka molecules inside a Gd3C11PNH7O19 framework. In the Gd3C11PNH7O19 framework, there are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one O(1), one O(11), one O(16), one O(17), one O(5), one O(7), and one O(9) atom to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one P(1)CO3 tetrahedra. The Gd(1)-O(1) bond length is 2.24 Å. The Gd(1)-O(11) bond length is 2.50 Å. The Gd(1)-O(16) bond length is 2.41 Å. The Gd(1)-O(17) bond length is 2.43 Å. The Gd(1)-O(5) bond length is 2.41 Å. The Gd(1)-O(7) bond length is 2.47 Å. The Gd(1)-O(9) bond length is 2.35 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(15), one O(4), one O(6), and one O(8) atom. The Gd(2)-O(10) bond length is 2.43 Å. The Gd(2)-O(12) bond length is 2.37 Å. The Gd(2)-O(13) bond length is 2.40 Å. The Gd(2)-O(14) bond length is 2.53 Å. The Gd(2)-O(15) bond length is 2.50 Å. The Gd(2)-O(4) bond length is 2.43 Å. The Gd(2)-O(6) bond length is 2.51 Å. The Gd(2)-O(8) bond length is 2.40 Å. In the third Gd site, Gd(3) is bonded in a distorted rectangular see-saw-like geometry to one O(18), one O(19), one O(2), and one O(3) atom. The Gd(3)-O(18) bond length is 2.45 Å. The Gd(3)-O(19) bond length is 2.43 Å. The Gd(3)-O(2) bond length is 2.32 Å. The Gd(3)-O(3) bond length is 2.27 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1); one N(1); and two equivalent H(2,3) atoms. The C(1)-P(1) bond length is 1.84 Å. The C(1)-N(1) bond length is 1.50 Å. Both C(1)-H(2,3) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(4,5,12) atoms. The C(2)-N(1) bond length is 1.50 Å. Both C(2)-H(4,5,12) bond lengths are 0.97 Å. In the third C site, C(6) is bonded in a 3-coordinate geometry to one N(1); one H(13); and one H(4,5,12) atom. The C(6)-N(1) bond length is 1.50 Å. The C(6)-H(13) bond length is 0.97 Å. The C(6)-H(4,5,12) bond length is 0.97 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(7)-O(4) bond length is 1.24 Å. The C(7)-O(5) bond length is 1.26 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(8)-O(6) bond length is 1.25 Å. The C(8)-O(7) bond length is 1.25 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(8) and one O(9) atom. The C(9)-O(8) bond length is 1.25 Å. The C(9)-O(9) bond length is 1.25 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(11) atom. The C(10)-O(10) bond length is 1.26 Å. The C(10)-O(11) bond length is 1.25 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(13) atom. The C(11)-O(12) bond length is 1.25 Å. The C(11)-O(13) bond length is 1.25 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(15) atom. The C(12)-O(14) bond length is 1.25 Å. The C(12)-O(15) bond length is 1.24 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(17) atom. The C(13)-O(16) bond length is 1.25 Å. The C(13)-O(17) bond length is 1.25 Å. In the eleventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(18) and one O(19) atom. The C(14)-O(18) bond length is 1.26 Å. The C(14)-O(19) bond length is 1.24 Å. 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 Gd(1)O7 pentagonal bipyramid and a cornercorner with one N(1)HC3 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.51 Å. N(1) is bonded to one C(1), one C(2), one C(6), and one H(1) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra. The N(1)-H(1) bond length is 0.91 Å. There are four 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(2,3) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(4,5,12) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(6) atom. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Gd(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Gd(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(9) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(9) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(10) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(10) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(11) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(11) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Gd(2) and one C(12) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Gd(2) and one C(12) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(13) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(13) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Gd(3) and one C(14) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Gd(3) and one C(14) atom. Linkers: 14 [O]C(=O)C([O])=O. Metal clusters: 12 [Gd]. The MOF has largest included sphere 4.67 A, density 2.07 g/cm3, surface area 2738.20 m2/g, accessible volume 0.22 cm3/g

WEBREC_clean

ZnC10NH6O4C3H2(CH)8(C2O)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules; two 2,3-dimethyl-1,3-butadiene molecules; eight dimethyl ether molecules; and two ZnC10NH6O4 clusters. In each ZnC10NH6O4 cluster, Zn(1) is bonded in a trigonal bipyramidal geometry to one N(1), one O(1), one O(2), one O(5), and one O(6) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(2) bond length is 2.04 Å. The Zn(1)-O(5) bond length is 2.05 Å. The Zn(1)-O(6) bond length is 2.03 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 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 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.26 Å. In the fourth 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 1.39 Å. The C(7)-C(8) bond length is 1.39 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(5,8) atom. The C(8)-H(5,8) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(7) and one H(5,8) atom. The C(12)-H(5,8) bond length is 0.93 Å. In the seventh C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(15) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(15) bond length is 0.93 Å. In the eighth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(25) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-C(25) bond length is 1.50 Å. In the ninth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a bent 120 degrees geometry to one C(23), one O(5), and one O(6) atom. The C(25)-O(5) bond length is 1.26 Å. The C(25)-O(6) bond length is 1.26 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. There are five 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(5,8) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. There are four 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(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(25) atom. Linkers: 4 [O]C(=O)c1cccc(Oc2ccc(Oc3cccc(C([O])=O)c3)cc2)c1 ,1 c1cc(-c2ccncc2)ccn1. Metal clusters: 1 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3 ,2 [Zn]. The MOF has largest included sphere 5.40 A, density 1.22 g/cm3, surface area 4552.03 m2/g, accessible volume 0.38 cm3/g

GIMVAA_clean

Zn2H6(C2N3)3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal non-coplanar geometry to one N(4) and two equivalent N(1) atoms. The Zn(1)-N(4) bond length is 1.97 Å. Both Zn(1)-N(1) bond lengths are 1.98 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to one N(5), one N(6), two equivalent N(2), and two equivalent N(3) atoms. The Zn(2)-N(5) bond length is 2.22 Å. The Zn(2)-N(6) bond length is 2.11 Å. Both Zn(2)-N(2) bond lengths are 2.16 Å. Both Zn(2)-N(3) bond lengths are 2.14 Å. There are four 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 H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) 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 trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.35 Å. The C(2)-N(3) bond length is 1.32 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 N(4), one N(5), and one H(3) atom. The C(3)-N(4) bond length is 1.35 Å. The C(3)-N(5) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.35 Å. The C(4)-N(6) bond length is 1.32 Å. The C(4)-H(4) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to one Zn(2), one C(2), and one N(2) atom. The N(3)-N(2) bond length is 1.38 Å. In the second N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(4) atom. In the third N site, N(5) is bonded in a 3-coordinate geometry to one Zn(2), one C(3), and one N(6) atom. The N(5)-N(6) bond length is 1.37 Å. In the fourth N site, N(6) is bonded in a 3-coordinate geometry to one Zn(2), one C(4), and one N(5) atom. In the fifth N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the sixth N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(1), and one N(3) 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(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. Linkers: 4 c1nncn1[Zn](n1cnnc1)n1cnnc1. Metal clusters: 4 [Zn]. The MOF has largest included sphere 3.81 A, density 1.68 g/cm3, surface area 3297.45 m2/g, accessible volume 0.26 cm3/g

SIKGAW_clean

CuH8(C2N)4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CuH8(C2N)4 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(6) atom. The Cu(1)-N(1) bond length is 2.08 Å. The Cu(1)-N(3) bond length is 2.02 Å. The Cu(1)-N(5) bond length is 2.08 Å. The Cu(1)-N(6) bond length is 2.00 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(7), and one N(8) atom. The Cu(2)-N(2) bond length is 2.04 Å. The Cu(2)-N(4) bond length is 2.02 Å. The Cu(2)-N(7) bond length is 2.04 Å. The Cu(2)-N(8) bond length is 2.07 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 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(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(4)-N(1) bond length is 1.35 Å. The C(4)-H(4) 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(3) and one H(5) atom. The C(5)-N(3) bond length is 1.34 Å. The C(5)-H(5) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(6) atom. The C(6)-N(4) bond length is 1.35 Å. The C(6)-H(6) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(7)-N(4) bond length is 1.34 Å. The C(7)-H(7) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(8)-N(3) bond length is 1.33 Å. The C(8)-H(8) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(9) atom. The C(9)-N(5) bond length is 1.30 Å. The C(9)-H(9) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(10) atom. The C(10)-N(5) bond length is 1.30 Å. The C(10)-H(10) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(6), and one H(11) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-N(6) bond length is 1.34 Å. The C(11)-H(11) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(7), and one H(12) atom. The C(12)-N(7) bond length is 1.33 Å. The C(12)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(7), and one H(13) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(7) bond length is 1.34 Å. The C(13)-H(13) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one N(6), and one H(14) atom. The C(14)-N(6) bond length is 1.33 Å. The C(14)-H(14) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(15) atom. The C(15)-N(8) bond length is 1.34 Å. The C(15)-H(15) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(16) atom. The C(16)-N(8) bond length is 1.35 Å. The C(16)-H(16) bond length is 0.95 Å. There are eight 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(4) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(5), and one C(8) atom. In the third N site, N(5) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(9) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(14) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Cu(2), one C(12), and one C(13) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Cu(2), one C(15), and one C(16) atom. In the seventh N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(2), and one C(3) atom. In the eighth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(6), and one C(7) atom. There are sixteen 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(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourteenth H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fifteenth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixteenth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. Linkers: 16 c1cnccn1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 4.93 A, density 0.89 g/cm3, surface area 4692.90 m2/g, accessible volume 0.60 cm3/g

AXAFAG_clean

U3P3H2O12F crystallizes in the monoclinic P2_1/c space group. There are six inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(10), one O(11), one O(13), one O(3), and one O(5) atom. The U(1)-O(10) bond length is 2.58 Å. The U(1)-O(11) bond length is 2.40 Å. The U(1)-O(13) bond length is 2.25 Å. The U(1)-O(3) bond length is 2.48 Å. The U(1)-O(5) bond length is 2.31 Å. In the second U site, U(2) is bonded in a distorted pentagonal planar geometry to one O(10), one O(11), one O(17), one O(4), and one O(7) atom. The U(2)-O(10) bond length is 2.38 Å. The U(2)-O(11) bond length is 2.58 Å. The U(2)-O(17) bond length is 2.25 Å. The U(2)-O(4) bond length is 2.47 Å. The U(2)-O(7) bond length is 2.31 Å. In the third U site, U(3) is bonded in a 4-coordinate geometry to one O(14), one O(19), one O(22), and one F(2) atom. The U(3)-O(14) bond length is 2.33 Å. The U(3)-O(19) bond length is 2.38 Å. The U(3)-O(22) bond length is 2.35 Å. The U(3)-F(2) bond length is 2.30 Å. In the fourth U site, U(4) is bonded in a 4-coordinate geometry to one O(15), one O(21), one O(23), and one F(1) atom. The U(4)-O(15) bond length is 2.36 Å. The U(4)-O(21) bond length is 2.33 Å. The U(4)-O(23) bond length is 2.33 Å. The U(4)-F(1) bond length is 2.31 Å. In the fifth U site, U(5) is bonded in a distorted pentagonal planar geometry to one O(16), one O(4), one O(8), and two equivalent O(1) atoms. The U(5)-O(16) bond length is 2.30 Å. The U(5)-O(4) bond length is 2.49 Å. The U(5)-O(8) bond length is 2.26 Å. There is one shorter (2.37 Å) and one longer (2.54 Å) U(5)-O(1) bond length. In the sixth U site, U(6) is bonded in a distorted pentagonal planar geometry to one O(18), one O(3), one O(9), and two equivalent O(6) atoms. The U(6)-O(18) bond length is 2.30 Å. The U(6)-O(3) bond length is 2.47 Å. The U(6)-O(9) bond length is 2.29 Å. There is one shorter (2.37 Å) and one longer (2.52 Å) U(6)-O(6) bond length. There are six inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(12), one O(19), one O(5), and one O(9) atom. The P(1)-O(12) bond length is 1.59 Å. The P(1)-O(19) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.52 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(17), one O(18), one O(20), and one O(23) atom. The P(2)-O(17) bond length is 1.52 Å. The P(2)-O(18) bond length is 1.52 Å. The P(2)-O(20) bond length is 1.58 Å. The P(2)-O(23) bond length is 1.51 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(15), one O(16), one O(2), and one O(7) atom. The P(3)-O(15) bond length is 1.51 Å. The P(3)-O(16) bond length is 1.51 Å. The P(3)-O(2) bond length is 1.58 Å. The P(3)-O(7) bond length is 1.53 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(10), one O(21), one O(3), and one O(6) atom. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(21) bond length is 1.49 Å. The P(4)-O(3) bond length is 1.56 Å. The P(4)-O(6) bond length is 1.54 Å. In the fifth P site, P(5) is bonded in a tetrahedral geometry to one O(1), one O(11), one O(22), and one O(4) atom. The P(5)-O(1) bond length is 1.54 Å. The P(5)-O(11) bond length is 1.54 Å. The P(5)-O(22) bond length is 1.48 Å. The P(5)-O(4) bond length is 1.58 Å. In the sixth P site, P(6) is bonded in a tetrahedral geometry to one O(13), one O(14), one O(24), and one O(8) atom. The P(6)-O(13) bond length is 1.51 Å. The P(6)-O(14) bond length is 1.51 Å. The P(6)-O(24) bond length is 1.58 Å. The P(6)-O(8) bond length is 1.52 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(12) atom. The H(1)-O(12) bond length is 0.83 Å. In the second H site, H(2) is bonded in a linear geometry to one O(24) and one F(1) atom. The H(2)-O(24) bond length is 1.11 Å. The H(2)-F(1) bond length is 1.37 Å. In the third H site, H(3) is bonded in a bent 150 degrees geometry to one O(2) and one O(24) atom. The H(3)-O(2) bond length is 1.00 Å. The H(3)-O(24) bond length is 1.70 Å. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to one O(20) and one F(2) atom. The H(4)-O(20) bond length is 1.00 Å. The H(4)-F(2) bond length is 1.49 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent U(5) and one P(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(3) and one H(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1), one U(6), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(2), one U(5), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent U(6) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one U(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(5) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(6) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one U(1) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one U(3) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one U(4) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one U(5) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one U(2) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one U(6) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one U(3) and one P(1) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one P(2) and one H(4) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one U(4) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one U(3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one U(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted water-like geometry to one P(6), one H(2), and one H(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one U(4) and one H(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one U(3) and one H(4) atom. Linkers: 16 [O]P([O])(=O)O ,8 [O]P([O])([O])=O. Metal clusters: 24 [U]. The MOF has largest included sphere 6.60 A, density 2.83 g/cm3, surface area 1434.40 m2/g, accessible volume 0.21 cm3/g

KAXFUM_clean

BaC6N4H6O5(CH)2 crystallizes in the monoclinic Cm space group. The structure consists of four 02329_fluka molecules inside a BaC6N4H6O5 framework. In the BaC6N4H6O5 framework, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Ba(1)-O(2) bond lengths are 2.88 Å. There is one shorter (2.79 Å) and one longer (2.87 Å) Ba(1)-O(3) bond length. There are two shorter (2.79 Å) and two longer (2.83 Å) Ba(1)-O(1) bond lengths. There are three 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 1.38 Å. The C(1)-O(1) bond length is 1.27 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(2) atom. The C(3)-N(2) bond length is 1.39 Å. The C(3)-O(2) bond length is 1.27 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-N(2) bond length is 1.30 Å. The C(4)-H(4) 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 C(1), one C(4), and one H(2) atom. The N(1)-H(2) bond length is 0.86 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one C(3) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Ba(1) and two equivalent H(1) atoms. Linkers: 4 O=C1[CH]C(=O)NC=N1. Metal clusters: 2 [Ba]. RCSR code: sql. The MOF has largest included sphere 3.89 A, density 1.95 g/cm3, surface area 3250.70 m2/g, accessible volume 0.16 cm3/g

OKUTEV_clean

Cu2C37H17(NO4)2(CH)3 crystallizes in the cubic Pa-3 space group. The structure consists of seventy-two 02329_fluka molecules inside a Cu2C37H17(NO4)2 framework. In the Cu2C37H17(NO4)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Cu(1)-O(3) bond length is 1.83 Å. The Cu(1)-O(4) bond length is 1.83 Å. The Cu(1)-O(5) bond length is 1.84 Å. The Cu(1)-O(6) bond length is 1.81 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(7), and one O(8) atom. The Cu(2)-O(1) bond length is 1.85 Å. The Cu(2)-O(2) bond length is 1.77 Å. The Cu(2)-O(7) bond length is 1.84 Å. The Cu(2)-O(8) bond length is 1.78 Å. There are thirty-seven inequivalent C sites. In the first C site, C(38) is bonded in a trigonal planar geometry to one C(1), one C(36), and one C(37) atom. The C(38)-C(1) bond length is 1.41 Å. The C(38)-C(36) bond length is 1.41 Å. The C(38)-C(37) bond length is 1.47 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(38), and one H(20) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-H(20) bond length is 1.14 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(32), and one H(1) atom. The C(2)-C(32) bond length is 1.40 Å. The C(2)-H(1) bond length is 1.08 Å. In the fourth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(13), one C(5), and one H(2) atom. The C(3)-C(13) bond length is 1.42 Å. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(2) bond length is 1.08 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(14) and one H(3) atom. The C(4)-C(14) bond length is 1.42 Å. The C(4)-H(3) bond length is 1.08 Å. In the sixth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one H(4) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-H(4) bond length is 1.08 Å. In the seventh C site, C(36) is bonded in a distorted single-bond geometry to one C(34), one C(38), and one H(17) atom. The C(36)-C(34) bond length is 1.39 Å. The C(36)-H(17) bond length is 1.08 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one N(1) atom. The C(7)-C(9) bond length is 1.38 Å. The C(7)-N(1) bond length is 1.35 Å. In the ninth C site, C(8) is bonded in a single-bond geometry to one C(10) and one N(2) atom. The C(8)-C(10) bond length is 1.38 Å. The C(8)-N(2) bond length is 1.36 Å. In the tenth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(23), and one C(7) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-C(23) bond length is 1.38 Å. In the eleventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(12), one C(24), and one C(8) atom. The C(10)-C(12) bond length is 1.39 Å. The C(10)-C(24) bond length is 1.38 Å. In the twelfth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one H(6) atom. The C(11)-C(13) bond length is 1.41 Å. The C(11)-H(6) bond length is 1.08 Å. In the thirteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(7) atom. The C(12)-C(14) bond length is 1.41 Å. The C(12)-H(7) bond length is 1.08 Å. In the fourteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(3) atom. The C(13)-C(15) bond length is 1.45 Å. In the fifteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(4) atom. The C(14)-C(16) bond length is 1.45 Å. In the sixteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(13), one O(1), and one O(3) atom. The C(15)-O(1) bond length is 1.26 Å. The C(15)-O(3) bond length is 1.29 Å. In the seventeenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(14), one O(2), and one O(4) atom. The C(16)-O(2) bond length is 1.26 Å. The C(16)-O(4) bond length is 1.29 Å. In the eighteenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(19), one O(5), and one O(7) atom. The C(17)-C(19) bond length is 1.44 Å. The C(17)-O(5) bond length is 1.29 Å. The C(17)-O(7) bond length is 1.26 Å. In the nineteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(20), one O(6), and one O(8) atom. The C(18)-C(20) bond length is 1.45 Å. The C(18)-O(6) bond length is 1.29 Å. The C(18)-O(8) bond length is 1.26 Å. In the twentieth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(29) atom. The C(19)-C(21) bond length is 1.41 Å. The C(19)-C(29) bond length is 1.42 Å. In the twenty-first C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(30) atom. The C(20)-C(22) bond length is 1.41 Å. The C(20)-C(30) bond length is 1.42 Å. In the twenty-second C site, C(21) is bonded in a distorted trigonal planar geometry to one C(19), one C(23), and one H(8) atom. The C(21)-C(23) bond length is 1.39 Å. The C(21)-H(8) bond length is 1.08 Å. In the twenty-third C site, C(22) is bonded in a distorted single-bond geometry to one C(20), one C(24), and one H(9) atom. The C(22)-C(24) bond length is 1.39 Å. The C(22)-H(9) bond length is 1.08 Å. In the twenty-fourth C site, C(23) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(9) atom. The C(23)-C(25) bond length is 1.38 Å. In the twenty-fifth C site, C(24) is bonded in a trigonal planar geometry to one C(10), one C(22), and one C(26) atom. The C(24)-C(26) bond length is 1.38 Å. In the twenty-sixth C site, C(25) is bonded in a distorted single-bond geometry to one C(23) and one N(1) atom. The C(25)-N(1) bond length is 1.35 Å. In the twenty-seventh C site, C(26) is bonded in a distorted single-bond geometry to one C(24) and one N(2) atom. The C(26)-N(2) bond length is 1.35 Å. In the twenty-eighth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(31), one C(40), and one H(19) atom. The C(39)-C(31) bond length is 1.40 Å. The C(39)-C(40) bond length is 1.40 Å. The C(39)-H(19) bond length is 1.14 Å. In the twenty-ninth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one H(18) atom. The C(40)-C(37) bond length is 1.41 Å. The C(40)-H(18) bond length is 1.14 Å. In the thirtieth C site, C(29) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(29)-H(12) bond length is 1.08 Å. In the thirty-first C site, C(30) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(30)-H(13) bond length is 1.08 Å. In the thirty-second C site, C(31) is bonded in a distorted single-bond geometry to one C(33), one C(39), and one N(1) atom. The C(31)-C(33) bond length is 1.40 Å. The C(31)-N(1) bond length is 1.41 Å. In the thirty-third C site, C(32) is bonded in a distorted single-bond geometry to one C(2), one C(34), and one N(2) atom. The C(32)-C(34) bond length is 1.40 Å. The C(32)-N(2) bond length is 1.41 Å. In the thirty-fourth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(31), one C(35), and one H(14) atom. The C(33)-C(35) bond length is 1.40 Å. The C(33)-H(14) bond length is 1.08 Å. In the thirty-fifth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(32), one C(36), and one H(15) atom. The C(34)-H(15) bond length is 1.08 Å. In the thirty-sixth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(33), one C(37), and one H(16) atom. The C(35)-C(37) bond length is 1.41 Å. The C(35)-H(16) bond length is 1.08 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(35), one C(38), and one C(40) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(25), one C(31), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(26), one C(32), and one C(8) atom. There are seventeen 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(5) 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(12) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(33) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(35) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(1) 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 Cu(2) and one C(15) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(16) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(18) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(17) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(18) atom. Linkers: 24 [O]C(=O)c1ccc2c(c1)c1cc(C([O])=O)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C([O])=O)cc4c4cc(C([O])=O)ccc43)cc2)cc1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 23.06 A, density 0.33 g/cm3, surface area 4223.83 m2/g, accessible volume 2.72 cm3/g

FALZEY_clean

Li2Al(PO4)4 crystallizes in the cubic I-43m space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Li(1)-O(1) bond lengths are 1.80 Å. Al(1) is bonded to four equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(1)-O(3) bond lengths are 1.73 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 Al(1)O4 tetrahedra and corners with two equivalent Li(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.54 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 single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 12 [Li] ,6 [Al]. The MOF has largest included sphere 10.42 A, density 0.91 g/cm3, surface area 3831.81 m2/g, accessible volume 0.75 cm3/g

KEDJAG03_clean

Cu(CO2)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in an octahedral geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cu(1)-O(1) bond length is 2.15 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 2.08 Å. The Cu(1)-O(6) bond length is 2.20 Å. The Cu(1)-O(7) bond length is 1.99 Å. The Cu(1)-O(8) bond length is 2.06 Å. In the second Cu site, Cu(2) is bonded in an octahedral geometry to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. The Cu(2)-O(10) bond length is 2.20 Å. The Cu(2)-O(11) bond length is 2.07 Å. The Cu(2)-O(12) bond length is 1.99 Å. The Cu(2)-O(2) bond length is 1.97 Å. The Cu(2)-O(4) bond length is 2.17 Å. The Cu(2)-O(9) bond length is 2.09 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 O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.23 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 1.25 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(7) and one O(8) atom. The C(3)-O(7) bond length is 1.24 Å. The C(3)-O(8) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(4)-O(5) bond length is 1.26 Å. The C(4)-O(6) bond length is 1.23 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 1.23 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 1.24 Å. The C(6)-O(12) bond length is 1.25 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like 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(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cu(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cu(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(5) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cu(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Cu(2) and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6) atom. Linkers: 11 [O]C(=O)C([O])=O. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.74 A, density 1.04 g/cm3, surface area 3443.61 m2/g, accessible volume 0.65 cm3/g

MASZOX_clean

MoCu3C16N5H14S3I(C3H2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve 2,3-dimethyl-1,3-butadiene molecules and four MoCu3C16N5H14S3I clusters. In each MoCu3C16N5H14S3I cluster, Mo(1) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one S(1), one S(2), and one S(3) atom. The Mo(1)-Cu(1) bond length is 2.71 Å. The Mo(1)-Cu(2) bond length is 2.66 Å. The Mo(1)-Cu(3) bond length is 2.71 Å. The Mo(1)-S(1) bond length is 2.26 Å. The Mo(1)-S(2) bond length is 2.28 Å. The Mo(1)-S(3) bond length is 2.25 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Mo(1), one N(1), one S(1), one S(3), and one I(1) atom to form distorted edge-sharing CuMoS2IN tetrahedra. The Cu(1)-N(1) bond length is 2.18 Å. The Cu(1)-S(1) bond length is 2.26 Å. The Cu(1)-S(3) bond length is 2.30 Å. The Cu(1)-I(1) bond length is 2.43 Å. In the second Cu site, Cu(2) is bonded to one Mo(1), one N(3), one N(4), one S(1), and one S(2) atom to form distorted CuMoS2N2 tetrahedra that share an edgeedge with one Cu(1)MoS2IN tetrahedra and an edgeedge with one Cu(3)MoS2N2 tetrahedra. The Cu(2)-N(3) bond length is 2.10 Å. The Cu(2)-N(4) bond length is 2.00 Å. The Cu(2)-S(1) bond length is 2.29 Å. The Cu(2)-S(2) bond length is 2.28 Å. In the third Cu site, Cu(3) is bonded to one Mo(1), one N(2), one N(5), one S(2), and one S(3) atom to form distorted CuMoS2N2 tetrahedra that share an edgeedge with one Cu(1)MoS2IN tetrahedra and an edgeedge with one Cu(2)MoS2N2 tetrahedra. The Cu(3)-N(2) bond length is 2.07 Å. The Cu(3)-N(5) bond length is 2.05 Å. The Cu(3)-S(2) bond length is 2.28 Å. The Cu(3)-S(3) bond length is 2.31 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.29 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 1.36 Å. The C(5)-H(4) 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(2) and one H(5) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a 2-coordinate geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 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 N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.37 Å. The C(11)-H(9) bond length is 0.93 Å. In the sixth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.32 Å. The C(15)-H(12) bond length is 0.93 Å. In the seventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(16)-N(4) bond length is 1.36 Å. The C(16)-H(13) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(14) bond length is 0.93 Å. In the ninth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(23) bond length is 1.49 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(15) atom. The C(19)-C(20) bond length is 1.32 Å. The C(19)-H(15) bond length is 0.93 Å. In the eleventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one N(4), and one H(16) atom. The C(20)-N(4) bond length is 1.35 Å. The C(20)-H(16) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a 3-coordinate geometry to one C(22), one N(5), and one H(17) atom. The C(21)-C(22) bond length is 1.34 Å. The C(21)-N(5) bond length is 1.35 Å. The C(21)-H(17) bond length is 0.93 Å. In the thirteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(18) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(18) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.40 Å. In the fifteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(19) atom. The C(24)-H(19) bond length is 0.93 Å. In the sixteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20) atom. The C(25)-N(5) bond length is 1.31 Å. The C(25)-H(20) bond length is 0.93 Å. There are five 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(3), one C(10), and one C(6) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(16), and one C(20) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(21), and one C(25) atom. In the fifth N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(6) 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(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Cu(1), and one Cu(3) atom. I(1) is bonded in a single-bond geometry to one Cu(1) atom. Linkers: 10 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 I[Cu@]12[S]3[Cu]4[S@]5[Cu]6[S]1[Mo]35462. The MOF has largest included sphere 6.21 A, density 1.49 g/cm3, surface area 3625.71 m2/g, accessible volume 0.31 cm3/g

SOSFAJ_clean

LaC12N5H3O7 crystallizes in the monoclinic C2/m space group. La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(7), two equivalent O(3), and two equivalent O(4) atoms. The La(1)-O(1) bond length is 2.60 Å. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(5) bond length is 2.57 Å. The La(1)-O(6) bond length is 2.51 Å. The La(1)-O(7) bond length is 2.58 Å. There is one shorter (2.50 Å) and one longer (2.70 Å) La(1)-O(3) bond length. There is one shorter (2.51 Å) and one longer (2.71 Å) La(1)-O(4) 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 C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.29 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 1.39 Å. The C(2)-C(4) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(3) atom. The C(3)-C(3) bond length is 1.42 Å. The C(3)-N(3) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(5) atom. The C(4)-C(4) bond length is 1.40 Å. The C(4)-N(5) bond length is 1.31 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(4) bond length is 1.27 Å. The C(5)-O(5) 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 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 1.39 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6), one C(7), 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 bent 120 degrees geometry to one C(10), one O(6), and one O(7) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-O(6) bond length is 1.29 Å. The C(9)-O(7) bond length is 1.25 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 1.39 Å. The C(10)-C(12) bond length is 1.41 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(11), and one N(2) atom. The C(11)-C(11) bond length is 1.44 Å. The C(11)-N(2) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one N(4) atom. The C(12)-N(4) bond length is 1.35 Å. There are five inequivalent N sites. In the first N site, N(2) is bonded in a single-bond geometry to one C(11) atom. In the second N site, N(3) is bonded in a single-bond geometry to one C(3) atom. In the third N site, N(1) is bonded in a single-bond geometry to one C(7) atom. In the fourth N site, N(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth N site, N(5) is bonded in a single-bond geometry to one C(4) atom. There are three 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 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.85 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one La(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one La(1) and one C(9) atom. Linkers: 8 [N]c1c([N])c(C([O])=O)c([N])c([N])c1C([O])=O ,4 [N]c1cc(C([O])=O)c([N])cc1C([O])=O. Metal clusters: 8 [La]. The MOF has largest included sphere 4.59 A, density 1.90 g/cm3, surface area 2946.05 m2/g, accessible volume 0.15 cm3/g

VUQKAU_clean

MnH4(C2O)4(C3H2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six 2,3-dimethyl-1,3-butadiene molecules and two MnH4(C2O)4 clusters. In each MnH4(C2O)4 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 2.11 Å. The Mn(1)-O(5) bond length is 2.27 Å. The Mn(1)-O(6) bond length is 2.24 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Both Mn(2)-O(1) bond lengths are 2.20 Å. Both Mn(2)-O(4) bond lengths are 2.20 Å. Both Mn(2)-O(5) bond lengths are 2.19 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(6) atom. The C(1)-C(13) bond length is 1.52 Å. The C(1)-C(2) bond length is 1.38 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) and one H(1) atom. The C(2)-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(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(6) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(14) bond length is 1.52 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.25 Å. The C(13)-O(2) bond length is 1.25 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.24 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(21) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(20) bond length is 1.38 Å. The C(15)-C(21) bond length is 1.49 Å. In the tenth 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 0.93 Å. In the eleventh C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(20)-H(12) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.28 Å. The C(21)-O(6) 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(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(13) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(13) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Mn(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(21) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(21) atom. Linkers: 6 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 5.04 A, density 1.01 g/cm3, surface area 4420.19 m2/g, accessible volume 0.51 cm3/g

LAGTIY_clean

Yb3O(C6SO4)3 is Indium-derived structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of six 2,5-thiophenedicarboxylic acid molecules and two Yb3O clusters. In each Yb3O cluster, Yb(1) is bonded in a distorted single-bond geometry to one O(5) atom. The Yb(1)-O(5) bond length is 2.13 Å. O(5) is bonded in a trigonal planar geometry to three equivalent Yb(1) atoms. Linkers: 6 [O]C(=O)c1[c][c]c(C([O])=O)s1. Metal clusters: 2 [C]1O[Yb]23O[C]O[Yb]45(O1)O[C]O[Yb](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 8.49 A, density 1.13 g/cm3, surface area 2520.73 m2/g, accessible volume 0.66 cm3/g

SIZPUN_clean

ZnC12NH3O6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 1.94 Å. In the second Zn site, Zn(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Zn(2)-O(2) bond lengths are 1.92 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 1.44 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.35 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 1.36 Å. The C(2)-C(7) bond length is 1.48 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(3)-C(6) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one C(5), one N(1), and one O(3) atom. The C(4)-C(5) bond length is 1.45 Å. The C(4)-N(1) bond length is 1.35 Å. The C(4)-O(3) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(4) and two equivalent C(5) atoms. There is one shorter (1.35 Å) and one longer (1.42 Å) C(5)-C(5) bond length. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to two equivalent C(3) and one N(1) atom. The C(6)-N(1) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(7)-H(2) bond length is 0.95 Å. N(1) is bonded in a distorted T-shaped geometry to one C(6) and two equivalent C(4) 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(7) atom. There are three 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 distorted bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(4) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(N2[C@]3([O])c4c(c5c(c6c4[C@]4([O])N(c7cc(C([O])=O)cc(C([O])=O)c7)[C@]64[O])[C@]4([O])N(c6cc(C([O])=O)cc(C([O])=O)c6)[C@]54[O])[C@]23[O])c1. Metal clusters: 12 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 19.23 A, density 0.69 g/cm3, surface area 3557.81 m2/g, accessible volume 1.07 cm3/g

IGAHED_clean

CoC5HO4 crystallizes in the triclinic P1 space group. 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(1), one O(2), one O(3), and one O(4) atom. The Co(1)-O(1) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.08 Å. The Co(1)-O(3) bond length is 2.10 Å. The Co(1)-O(4) bond length is 2.11 Å. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Co(2)-O(5) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.06 Å. The Co(2)-O(7) bond length is 2.06 Å. The Co(2)-O(8) bond length is 2.02 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(5) bond length is 1.52 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(3), one C(6), and one H(1) atom. The C(2)-C(3) bond length is 1.39 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(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(7) atom. The C(4)-O(2) bond length is 1.26 Å. The C(4)-O(7) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(4), and one O(8) atom. The C(5)-O(4) bond length is 1.26 Å. The C(5)-O(8) 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(2), and one C(7) atom. The C(6)-C(10) bond length is 1.49 Å. The C(6)-C(7) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.51 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1), one C(7), and one H(2) atom. The C(8)-H(2) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(6) atom. The C(9)-O(1) 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 distorted bent 120 degrees geometry to one C(6), one O(3), and one O(5) atom. The C(10)-O(3) bond length is 1.26 Å. The C(10)-O(5) 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(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) 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(1) and one C(9) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(10) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(10) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(5) atom. Linkers: 1 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 2 [Co]. The MOF has largest included sphere 4.38 A, density 1.52 g/cm3, surface area 3018.63 m2/g, accessible volume 0.26 cm3/g

PEWKOT_clean

CdC10N3H4O4C3H2C3H2Br crystallizes in the tetragonal I4_1/a space group. The structure consists of eight 2,3-dimethyl-1,3-butadiene molecules and sixteen 2-bromopropene molecules inside a CdC10N3H4O4 framework. In the CdC10N3H4O4 framework, Cd(1) is bonded to one N(1), one N(2), one N(3), one O(1), and two equivalent O(4) atoms to form distorted edge-sharing CdN3O3 pentagonal pyramids. The Cd(1)-N(1) bond length is 2.27 Å. The Cd(1)-N(2) bond length is 2.23 Å. The Cd(1)-N(3) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.46 Å. There is one shorter (2.28 Å) and one longer (2.43 Å) Cd(1)-O(4) bond length. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(1)-O(3) bond length is 1.26 Å. The C(1)-O(4) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one N(2) atom. The C(3)-N(2) bond length is 1.38 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 1.24 Å. The C(4)-O(2) bond length is 1.30 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-N(1) bond length is 1.35 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth 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 1.39 Å. The C(6)-C(7) bond length is 1.37 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(7)-H(1) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(5) atom. The C(12)-N(3) bond length is 1.34 Å. The C(12)-H(5) bond length is 0.93 Å. In the tenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(16)-N(3) bond length is 1.32 Å. The C(16)-H(8) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(12), and one C(16) atom. There are four 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(4) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(5) 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(16) 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 Cd(1) and one C(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(1) atom. Linkers: 7 [O]C(=O)C1=C(C([O])=O)N=C(c2ccc(Br)cc2)[N]1 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 8 [Cd]. The MOF has largest included sphere 5.45 A, density 1.65 g/cm3, surface area 3638.38 m2/g, accessible volume 0.28 cm3/g

ILITUT_manual

Co3C60H36(N3O4)2 crystallizes in the monoclinic Pm space group. There are six inequivalent Co sites. In the first Co site, Co(1,9) is bonded in a rectangular see-saw-like geometry to one N(3); one N(4,6,14,16,24,26,36); and two equivalent N(7,8,9,17,19,27,29,37,39,40) atoms. The Co(1,9)-N(3) bond length is 1.97 Å. The Co(1,9)-N(4,6,14,16,24,26,36) bond length is 1.97 Å. Both Co(1,9)-N(7,8,9,17,19,27,29,37,39,40) bond lengths are 1.97 Å. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to one N(10,15,18,20,28,30); one N(4,6,14,16,24,26,36); one N(5,25,35); and one N(7,8,9,17,19,27,29,37,39,40) atom. The Co(2)-N(10,15,18,20,28,30) bond length is 1.97 Å. The Co(2)-N(4,6,14,16,24,26,36) bond length is 1.97 Å. The Co(2)-N(5,25,35) bond length is 1.97 Å. The Co(2)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.97 Å. In the third Co site, Co(3,4,7,8,11,12,15,16) is bonded in a distorted square pyramidal geometry to one N(1,2,11,12,21,22,31,32); two equivalent O(3,4,5,7,11,12,13,15,19,20,21,23,27,28,29,31); and two equivalent O(6,8,9,10,17,24,25,32) atoms. The Co(3,4,7,8,11,12,15,16)-N(1,2,11,12,21,22,31,32) bond length is 2.06 Å. Both Co(3,4,7,8,11,12,15,16)-O(3,4,5,7,11,12,13,15,19,20,21,23,27,28,29,31) bond lengths are 1.83 Å. Both Co(3,4,7,8,11,12,15,16)-O(6,8,9,10,17,24,25,32) bond lengths are 1.83 Å. In the fourth Co site, Co(5) is bonded in a rectangular see-saw-like geometry to one N(10,15,18,20,28,30); one N(13,23,33,38); one N(4,6,14,16,24,26,36); and one N(7,8,9,17,19,27,29,37,39,40) atom. The Co(5)-N(10,15,18,20,28,30) bond length is 1.97 Å. The Co(5)-N(13,23,33,38) bond length is 1.97 Å. The Co(5)-N(4,6,14,16,24,26,36) bond length is 1.97 Å. The Co(5)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.97 Å. In the fifth Co site, Co(6,13) is bonded in a rectangular see-saw-like geometry to one N(4,6,14,16,24,26,36); one N(7,8,9,17,19,27,29,37,39,40); and two equivalent N(10,15,18,20,28,30) atoms. The Co(6,13)-N(4,6,14,16,24,26,36) bond length is 1.97 Å. The Co(6,13)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.97 Å. Both Co(6,13)-N(10,15,18,20,28,30) bond lengths are 1.97 Å. In the sixth Co site, Co(10,14) is bonded in a rectangular see-saw-like geometry to one N(10,15,18,20,28,30); one N(4,6,14,16,24,26,36); one N(5,25,35); and one N(7,8,9,17,19,27,29,37,39,40) atom. The Co(10,14)-N(10,15,18,20,28,30) bond length is 1.97 Å. The Co(10,14)-N(4,6,14,16,24,26,36) bond length is 1.97 Å. The Co(10,14)-N(5,25,35) bond length is 1.97 Å. The Co(10,14)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.97 Å. There are forty-five inequivalent C sites. In the first C site, C(151) is bonded in a distorted single-bond geometry to one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) and one H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) atom. The C(151)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.47 Å. The C(151)-H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) bond length is 1.08 Å. In the second C site, C(251) is bonded in a trigonal planar geometry to one C(56,68,118,126,210,252,302,344) and two equivalent C(2,6,130,135,190,222,282,314) atoms. The C(251)-C(56,68,118,126,210,252,302,344) bond length is 1.50 Å. Both C(251)-C(2,6,130,135,190,222,282,314) bond lengths are 1.41 Å. In the third C site, C(299) is bonded in a trigonal planar geometry to one C(124,300); one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365); and one C(74,142,149,154,164,176,181,234,326,348,353,357,362) atom. The C(299)-C(124,300) bond length is 1.50 Å. The C(299)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.47 Å. The C(299)-C(74,142,149,154,164,176,181,234,326,348,353,357,362) bond length is 1.34 Å. In the fourth C site, C(328) is bonded in a distorted single-bond geometry to one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) and one H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) atom. The C(328)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.47 Å. The C(328)-H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) bond length is 1.08 Å. In the fifth C site, C(1,5,129,134,221,281,313) is bonded in a distorted trigonal planar geometry to one C(2,6,130,135,190,222,282,314); one C(54,66,250,342); and one H(1,5,67,71,93,111,137,155) atom. The C(1,5,129,134,221,281,313)-C(2,6,130,135,190,222,282,314) bond length is 1.41 Å. The C(1,5,129,134,221,281,313)-C(54,66,250,342) bond length is 1.41 Å. The C(1,5,129,134,221,281,313)-H(1,5,67,71,93,111,137,155) bond length is 1.08 Å. In the sixth C site, C(2,6,130,135,190,222,282,314) is bonded in a distorted trigonal planar geometry to one C(1,5,129,134,221,281,313); one C(55,67,117,125,209,301,343); and one H(2,6,68,72,112,138,156) atom. The C(2,6,130,135,190,222,282,314)-C(55,67,117,125,209,301,343) bond length is 1.41 Å. The C(2,6,130,135,190,222,282,314)-H(2,6,68,72,112,138,156) bond length is 1.08 Å. In the seventh C site, C(3,7,99,187,191,283) is bonded in a distorted single-bond geometry to one C(39,44,131,136,223,228,315,320) and one H(3,7,47,91,95,135) atom. The C(3,7,99,187,191,283)-C(39,44,131,136,223,228,315,320) bond length is 1.42 Å. The C(3,7,99,187,191,283)-H(3,7,47,91,95,135) bond length is 1.08 Å. In the eighth C site, C(4,8,96,100,188,192,280,284) is bonded in a distorted bent 120 degrees geometry to one N(1,2,11,12,21,22,31,32) and one H(4,8,48,52,92,96,136,140) atom. The C(4,8,96,100,188,192,280,284)-N(1,2,11,12,21,22,31,32) bond length is 1.38 Å. The C(4,8,96,100,188,192,280,284)-H(4,8,48,52,92,96,136,140) bond length is 1.08 Å. In the ninth C site, C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316) is bonded in a distorted trigonal planar geometry to one C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317); one C(28,78,90,112,120,170,182,212,262,304,354,366); and one H(9,15,21,25,53,59,65,69,97,103,109,113,141,147,153,157) atom. The C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316)-C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317) bond length is 1.41 Å. The C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316)-C(28,78,90,112,120,170,182,212,262,304,354,366) bond length is 1.41 Å. The C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316)-H(9,15,21,25,53,59,65,69,97,103,109,113,141,147,153,157) bond length is 1.08 Å. In the tenth C site, C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317) is bonded in a distorted trigonal planar geometry to one C(21,29,79,91,113,121,171,183,205,213,263,275,297,305,355,367); one C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316); and one H(10,16,22,26,54,60,66,70,98,104,110,114,142,148,154,158) atom. The C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317)-C(21,29,79,91,113,121,171,183,205,213,263,275,297,305,355,367) bond length is 1.41 Å. The C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317)-H(10,16,22,26,54,60,66,70,98,104,110,114,142,148,154,158) bond length is 1.08 Å. In the eleventh C site, C(11,16,103,108,195,200,287,292) is bonded in a distorted trigonal planar geometry to one C(12,17,104,109,196,201,288,293); one C(13,18,105,110,197,202,289,294); and one N(1,2,11,12,21,22,31,32) atom. The C(11,16,103,108,195,200,287,292)-C(12,17,104,109,196,201,288,293) bond length is 1.44 Å. The C(11,16,103,108,195,200,287,292)-C(13,18,105,110,197,202,289,294) bond length is 1.51 Å. The C(11,16,103,108,195,200,287,292)-N(1,2,11,12,21,22,31,32) bond length is 1.39 Å. In the twelfth C site, C(12,17,104,109,196,201,288,293) is bonded in a distorted single-bond geometry to one C(11,16,103,108,195,200,287,292); one C(39,44,131,136,223,228,315,320); and one H(11,17,55,61,99,105,143,149) atom. The C(12,17,104,109,196,201,288,293)-C(39,44,131,136,223,228,315,320) bond length is 1.42 Å. The C(12,17,104,109,196,201,288,293)-H(11,17,55,61,99,105,143,149) bond length is 1.08 Å. In the thirteenth C site, C(13,18,105,110,197,202,289,294) is bonded in a distorted trigonal non-coplanar geometry to one C(11,16,103,108,195,200,287,292); one H(12,18,56,62,100,106,144,150); and two equivalent H(13,14,19,20,57,58,63,64,101,102,107,108,145,146,151,152) atoms. The C(13,18,105,110,197,202,289,294)-H(12,18,56,62,100,106,144,150) bond length is 1.09 Å. Both C(13,18,105,110,197,202,289,294)-H(13,14,19,20,57,58,63,64,101,102,107,108,145,146,151,152) bond lengths are 1.11 Å. In the fourteenth C site, C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) is bonded in a trigonal planar geometry to one C(20,204,274,296); one C(45,145,237,253,268,273,345); and one C(69,169,229,261,321) atom. The C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361)-C(20,204,274,296) bond length is 1.51 Å. The C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361)-C(45,145,237,253,268,273,345) bond length is 1.47 Å. The C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361)-C(69,169,229,261,321) bond length is 1.34 Å. In the fifteenth C site, C(20,204,274,296) is bonded in a trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) and two equivalent C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316) atoms. Both C(20,204,274,296)-C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316) bond lengths are 1.41 Å. In the sixteenth C site, C(21,29,79,91,113,121,171,183,205,213,263,275,297,305,355,367) is bonded in a trigonal planar geometry to one C(22,30,80,92,114,122,172,184,206,214,264,276,298,306,356,368) and two equivalent C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317) atoms. The C(21,29,79,91,113,121,171,183,205,213,263,275,297,305,355,367)-C(22,30,80,92,114,122,172,184,206,214,264,276,298,306,356,368) bond length is 1.50 Å. In the seventeenth C site, C(22,30,80,92,114,122,172,184,206,214,264,276,298,306,356,368) is bonded in a bent 120 degrees geometry to one C(21,29,79,91,113,121,171,183,205,213,263,275,297,305,355,367) and two equivalent O(3,4,5,7,11,12,13,15,19,20,21,23,27,28,29,31) atoms. Both C(22,30,80,92,114,122,172,184,206,214,264,276,298,306,356,368)-O(3,4,5,7,11,12,13,15,19,20,21,23,27,28,29,31) bond lengths are 1.29 Å. In the eighteenth C site, C(23,31,141,153,215,233,307,325) is bonded in a trigonal planar geometry to one C(24,32,146,158,216,238,308,330); one C(53,65,81,137,249,265,341); and one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) atom. The C(23,31,141,153,215,233,307,325)-C(24,32,146,158,216,238,308,330) bond length is 1.50 Å. The C(23,31,141,153,215,233,307,325)-C(53,65,81,137,249,265,341) bond length is 1.34 Å. The C(23,31,141,153,215,233,307,325)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.47 Å. In the nineteenth C site, C(24,32,146,158,216,238,308,330) is bonded in a trigonal planar geometry to one C(23,31,141,153,215,233,307,325) and two equivalent C(37,42,93,97,185,189,226,277,318) atoms. Both C(24,32,146,158,216,238,308,330)-C(37,42,93,97,185,189,226,277,318) bond lengths are 1.41 Å. In the twentieth C site, C(25,33,147,159,217,239,309,331) is bonded in a trigonal planar geometry to one C(26,34,148,160,218,240,310,332) and two equivalent C(38,43,94,98,186,227,278,319) atoms. The C(25,33,147,159,217,239,309,331)-C(26,34,148,160,218,240,310,332) bond length is 1.50 Å. Both C(25,33,147,159,217,239,309,331)-C(38,43,94,98,186,227,278,319) bond lengths are 1.41 Å. In the twenty-first C site, C(26,34,148,160,218,240,310,332) is bonded in a bent 120 degrees geometry to one C(25,33,147,159,217,239,309,331) and two equivalent O(6,8,9,10,17,24,25,32) atoms. Both C(26,34,148,160,218,240,310,332)-O(6,8,9,10,17,24,25,32) bond lengths are 1.28 Å. In the twenty-second C site, C(28,78,90,112,120,170,182,212,262,304,354,366) is bonded in a trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) and two equivalent C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316) atoms. The C(28,78,90,112,120,170,182,212,262,304,354,366)-C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) bond length is 1.51 Å. In the twenty-third C site, C(37,42,93,97,185,189,226,277,318) is bonded in a distorted trigonal planar geometry to one C(24,32,146,158,216,238,308,330); one C(38,43,94,98,186,227,278,319); and one H(23,27,45,49,89,115,133,159) atom. The C(37,42,93,97,185,189,226,277,318)-C(38,43,94,98,186,227,278,319) bond length is 1.41 Å. The C(37,42,93,97,185,189,226,277,318)-H(23,27,45,49,89,115,133,159) bond length is 1.08 Å. In the twenty-fourth C site, C(38,43,94,98,186,227,278,319) is bonded in a distorted trigonal planar geometry to one C(25,33,147,159,217,239,309,331); one C(37,42,93,97,185,189,226,277,318); and one H(24,28,46,50,90,94,116,134,160) atom. The C(38,43,94,98,186,227,278,319)-H(24,28,46,50,90,94,116,134,160) bond length is 1.08 Å. In the twenty-fifth C site, C(39,44,131,136,223,228,315,320) is bonded in a trigonal planar geometry to one C(12,17,104,109,196,201,288,293); one C(3,7,99,187,191,283); and one C(39,44,131,136,223,228,315,320) atom. The C(39,44,131,136,223,228,315,320)-C(39,44,131,136,223,228,315,320) bond length is 1.58 Å. In the twenty-sixth C site, C(45,145,237,253,268,273,345) is bonded in a distorted trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361); one C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364); and one N(3) atom. The C(45,145,237,253,268,273,345)-C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364) bond length is 1.47 Å. The C(45,145,237,253,268,273,345)-N(3) bond length is 1.31 Å. In the twenty-seventh C site, C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364) is bonded in a distorted single-bond geometry to one C(45,145,237,253,268,273,345) and one H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) atom. The C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364)-H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) bond length is 1.08 Å. In the twenty-eighth C site, C(47,59,243,335) is bonded in a distorted single-bond geometry to one C(48,60,86,244,256,270,336) and one H(30,32,34,36,39,41,43,73,75,77,79,82,86,88,117,119,122,124,126,129,131,161,163,166,168,170,172,173,175) atom. The C(47,59,243,335)-C(48,60,86,244,256,270,336) bond length is 1.46 Å. The C(47,59,243,335)-H(30,32,34,36,39,41,43,73,75,77,79,82,86,88,117,119,122,124,126,129,131,161,163,166,168,170,172,173,175) bond length is 1.08 Å. In the twenty-ninth C site, C(48,60,86,244,256,270,336) is bonded in a trigonal planar geometry to one C(47,59,243,335); one C(49,61,245,337); and one N(3) atom. The C(48,60,86,244,256,270,336)-C(49,61,245,337) bond length is 1.34 Å. The C(48,60,86,244,256,270,336)-N(3) bond length is 1.44 Å. In the thirtieth C site, C(49,61,245,337) is bonded in a trigonal planar geometry to one C(48,60,86,244,256,270,336); one C(50,62,84,246,338); and one C(54,66,250,342) atom. The C(49,61,245,337)-C(50,62,84,246,338) bond length is 1.47 Å. The C(49,61,245,337)-C(54,66,250,342) bond length is 1.50 Å. In the thirty-first C site, C(50,62,84,246,338) is bonded in a distorted trigonal planar geometry to one C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364); one C(49,61,245,337); and one N(4,6,14,16,24,26,36) atom. The C(50,62,84,246,338)-C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364) bond length is 1.47 Å. The C(50,62,84,246,338)-N(4,6,14,16,24,26,36) bond length is 1.31 Å. In the thirty-second C site, C(52,64,143,155,235,248,327,340) is bonded in a distorted single-bond geometry to one C(53,65,81,137,249,265,341) and one H(30,32,34,36,39,41,43,73,75,77,79,82,86,88,117,119,122,124,126,129,131,161,163,166,168,170,172,173,175) atom. The C(52,64,143,155,235,248,327,340)-C(53,65,81,137,249,265,341) bond length is 1.46 Å. The C(52,64,143,155,235,248,327,340)-H(30,32,34,36,39,41,43,73,75,77,79,82,86,88,117,119,122,124,126,129,131,161,163,166,168,170,172,173,175) bond length is 1.08 Å. In the thirty-third C site, C(53,65,81,137,249,265,341) is bonded in a trigonal planar geometry to one C(23,31,141,153,215,233,307,325); one C(52,64,143,155,235,248,327,340); and one N(4,6,14,16,24,26,36) atom. The C(53,65,81,137,249,265,341)-N(4,6,14,16,24,26,36) bond length is 1.44 Å. In the thirty-fourth C site, C(54,66,250,342) is bonded in a trigonal planar geometry to one C(49,61,245,337) and two equivalent C(1,5,129,134,221,281,313) atoms. In the thirty-fifth C site, C(55,67,117,125,209,301,343) is bonded in a trigonal planar geometry to one C(56,68,118,126,210,252,302,344) and two equivalent C(2,6,130,135,190,222,282,314) atoms. The C(55,67,117,125,209,301,343)-C(56,68,118,126,210,252,302,344) bond length is 1.50 Å. In the thirty-sixth C site, C(56,68,118,126,210,252,302,344) is bonded in a bent 120 degrees geometry to one C(55,67,117,125,209,301,343) and two equivalent O(1,2,14,16,22,26,30) atoms. Both C(56,68,118,126,210,252,302,344)-O(1,2,14,16,22,26,30) bond lengths are 1.28 Å. In the thirty-seventh C site, C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) is bonded in a distorted trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361); one C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364); and one N(5,25,35) atom. The C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365)-C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) bond length is 1.47 Å. The C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365)-C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364) bond length is 1.47 Å. The C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365)-N(5,25,35) bond length is 1.31 Å. In the thirty-eighth C site, C(63) is bonded in a distorted single-bond geometry to one C(50,62,84,246,338) and one H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) atom. The C(63)-C(50,62,84,246,338) bond length is 1.47 Å. The C(63)-H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) bond length is 1.08 Å. In the thirty-ninth C site, C(69,169,229,261,321) is bonded in a trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361); one C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363); and one N(7,8,9,17,19,27,29,37,39,40) atom. The C(69,169,229,261,321)-C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363) bond length is 1.46 Å. The C(69,169,229,261,321)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.44 Å. In the fortieth C site, C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363) is bonded in a distorted single-bond geometry to one C(69,169,229,261,321) and one H(37,84,128) atom. The C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363)-H(37,84,128) bond length is 1.08 Å. In the forty-first C site, C(72,166,258) is bonded in a distorted trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361); one C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364); and one N(7,8,9,17,19,27,29,37,39,40) atom. The C(72,166,258)-C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) bond length is 1.47 Å. The C(72,166,258)-C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364) bond length is 1.47 Å. The C(72,166,258)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.31 Å. In the forty-second C site, C(74,142,149,154,164,176,181,234,326,348,353,357,362) is bonded in a trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361); one C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363); and one N(7,8,9,17,19,27,29,37,39,40) atom. The C(74,142,149,154,164,176,181,234,326,348,353,357,362)-C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) bond length is 1.34 Å. The C(74,142,149,154,164,176,181,234,326,348,353,357,362)-C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363) bond length is 1.46 Å. The C(74,142,149,154,164,176,181,234,326,348,353,357,362)-N(7,8,9,17,19,27,29,37,39,40) bond length is 1.44 Å. In the forty-third C site, C(95,279) is bonded in a distorted single-bond geometry to one C(39,44,131,136,223,228,315,320) and one H(3,7,47,91,95,135) atom. The C(95,279)-C(39,44,131,136,223,228,315,320) bond length is 1.42 Å. The C(95,279)-H(3,7,47,91,95,135) bond length is 1.08 Å. In the forty-fourth C site, C(116,208) is bonded in a trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) and two equivalent C(1,5,129,134,221,281,313) atoms. The C(116,208)-C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) bond length is 1.50 Å. Both C(116,208)-C(1,5,129,134,221,281,313) bond lengths are 1.41 Å. In the forty-fifth C site, C(124,300) is bonded in a trigonal planar geometry to one C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) and two equivalent C(1,5,129,134,221,281,313) atoms. The C(124,300)-C(19,27,73,85,111,115,119,123,165,177,203,207,211,257,269,295,303,349,361) bond length is 1.50 Å. Both C(124,300)-C(1,5,129,134,221,281,313) bond lengths are 1.41 Å. There are eight inequivalent N sites. In the first N site, N(1,2,11,12,21,22,31,32) is bonded in a trigonal planar geometry to one Co(3,4,7,8,11,12,15,16); one C(11,16,103,108,195,200,287,292); and one C(4,8,96,100,188,192,280,284) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1,9); one C(45,145,237,253,268,273,345); and one C(48,60,86,244,256,270,336) atom. In the third N site, N(4,6,14,16,24,26,36) is bonded in a distorted trigonal planar geometry to one Co(1,9); one C(50,62,84,246,338); and one C(53,65,81,137,249,265,341) atom. In the fourth N site, N(5,25,35) is bonded in a distorted trigonal planar geometry to one Co(2); one C(48,60,86,244,256,270,336); and one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) atom. The N(5,25,35)-C(48,60,86,244,256,270,336) bond length is 1.44 Å. In the fifth N site, N(7,8,9,17,19,27,29,37,39,40) is bonded in a distorted trigonal planar geometry to one Co(1,9); one C(69,169,229,261,321); and one C(72,166,258) atom. In the sixth N site, N(10,15,18,20,28,30) is bonded in a distorted trigonal planar geometry to one Co(2); one C(48,60,86,244,256,270,336); and one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) atom. The N(10,15,18,20,28,30)-C(48,60,86,244,256,270,336) bond length is 1.44 Å. The N(10,15,18,20,28,30)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.31 Å. In the seventh N site, N(13,23,33,38) is bonded in a distorted trigonal planar geometry to one Co(5); one C(53,65,81,137,249,265,341); and one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) atom. The N(13,23,33,38)-C(53,65,81,137,249,265,341) bond length is 1.44 Å. The N(13,23,33,38)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.31 Å. In the eighth N site, N(34) is bonded in a distorted trigonal planar geometry to one Co(6,13); one C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365); and one C(74,142,149,154,164,176,181,234,326,348,353,357,362) atom. The N(34)-Co(6,13) bond length is 1.97 Å. The N(34)-C(57,77,89,140,152,157,161,173,178,232,241,324,329,333,350,360,365) bond length is 1.31 Å. The N(34)-C(74,142,149,154,164,176,181,234,326,348,353,357,362) bond length is 1.44 Å. There are fifteen inequivalent H sites. In the first H site, H(1,5,67,71,93,111,137,155) is bonded in a single-bond geometry to one C(1,5,129,134,221,281,313) atom. In the second H site, H(2,6,68,72,112,138,156) is bonded in a single-bond geometry to one C(2,6,130,135,190,222,282,314) atom. In the third H site, H(3,7,47,91,95,135) is bonded in a single-bond geometry to one C(95,279) atom. In the fourth H site, H(4,8,48,52,92,96,136,140) is bonded in a single-bond geometry to one C(4,8,96,100,188,192,280,284) atom. In the fifth H site, H(9,15,21,25,53,59,65,69,97,103,109,113,141,147,153,157) is bonded in a single-bond geometry to one C(9,14,35,40,101,106,127,132,193,198,219,224,285,290,311,316) atom. In the sixth H site, H(10,16,22,26,54,60,66,70,98,104,110,114,142,148,154,158) is bonded in a single-bond geometry to one C(10,15,36,41,102,107,128,133,194,199,220,225,286,291,312,317) atom. In the seventh H site, H(11,17,55,61,99,105,143,149) is bonded in a single-bond geometry to one C(12,17,104,109,196,201,288,293) atom. In the eighth H site, H(12,18,56,62,100,106,144,150) is bonded in a single-bond geometry to one C(13,18,105,110,197,202,289,294) atom. In the ninth H site, H(13,14,19,20,57,58,63,64,101,102,107,108,145,146,151,152) is bonded in a single-bond geometry to one C(13,18,105,110,197,202,289,294) atom. In the tenth H site, H(23,27,45,49,89,115,133,159) is bonded in a single-bond geometry to one C(37,42,93,97,185,189,226,277,318) atom. In the eleventh H site, H(24,28,46,50,90,94,116,134,160) is bonded in a single-bond geometry to one C(38,43,94,98,186,227,278,319) atom. In the twelfth H site, H(29,31,33,35,38,40,42,44,74,76,78,80,81,83,85,87,118,120,121,123,125,127,130,132,162,164,165,167,169,171,174,176) is bonded in a single-bond geometry to one C(46,51,58,71,76,83,88,139,144,156,162,167,174,179,231,236,242,247,254,259,267,272,323,334,339,346,351,359,364) atom. In the thirteenth H site, H(30,32,34,36,39,41,43,73,75,77,79,82,86,88,117,119,122,124,126,129,131,161,163,166,168,170,172,173,175) is bonded in a single-bond geometry to one C(47,59,243,335) atom. In the fourteenth H site, H(37,84,128) is bonded in a single-bond geometry to one C(70,75,82,87,138,150,163,168,175,180,230,255,260,266,271,322,347,352,358,363) atom. In the fifteenth H site, H(51,139) is bonded in a single-bond geometry to one C(3,7,99,187,191,283) atom. The H(51,139)-C(3,7,99,187,191,283) bond length is 1.08 Å. There are four inequivalent O sites. In the first O site, O(1,2,14,16,22,26,30) is bonded in a bent 120 degrees geometry to one Co(3,4,7,8,11,12,15,16) and one C(56,68,118,126,210,252,302,344) atom. The O(1,2,14,16,22,26,30)-Co(3,4,7,8,11,12,15,16) bond length is 1.83 Å. In the second O site, O(3,4,5,7,11,12,13,15,19,20,21,23,27,28,29,31) is bonded in a bent 120 degrees geometry to one Co(3,4,7,8,11,12,15,16) and one C(22,30,80,92,114,122,172,184,206,214,264,276,298,306,356,368) atom. In the third O site, O(6,8,9,10,17,24,25,32) is bonded in a bent 120 degrees geometry to one Co(3,4,7,8,11,12,15,16) and one C(26,34,148,160,218,240,310,332) atom. In the fourth O site, O(18) is bonded in a bent 120 degrees geometry to one Co(3,4,7,8,11,12,15,16) and one C(56,68,118,126,210,252,302,344) atom. The O(18)-Co(3,4,7,8,11,12,15,16) bond length is 1.83 Å. The O(18)-C(56,68,118,126,210,252,302,344) bond length is 1.28 Å. Linkers: 8 Cc1cc(-c2ccnc(C)c2)ccn1 ,8 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Co@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)[O])cc1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 8 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 12.63 A, density 0.49 g/cm3, surface area 4426.21 m2/g, accessible volume 1.50 cm3/g

SUPSIG_clean

CuH8(C2N)4 is alpha Po structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two CuH8(C2N)4 clusters. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.04 Å. 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. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 3 c1cnccn1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 5.02 A, density 1.15 g/cm3, surface area 4508.52 m2/g, accessible volume 0.44 cm3/g

NAWXER_clean

ZnC8H4O4C8NH4 is Indium-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four C8NH4 clusters and four ZnC8H4O4 clusters. In each C8NH4 cluster, there are four inequivalent C sites. In the first 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 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.49 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one N(1) atom. The C(8)-C(8) bond length is 1.40 Å. The C(8)-N(1) bond length is 1.34 Å. N(1) is bonded in a bent 120 degrees geometry to two equivalent C(8) 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(4) is bonded in a single-bond geometry to one C(7) atom. In each ZnC8H4O4 cluster, Zn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(1)-O(1) bond lengths are 2.03 Å. Both Zn(1)-O(2) bond lengths are 2.04 Å. There are four 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 1.51 Å. The C(1)-O(1) bond length is 1.25 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(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) 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(6) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(1) 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 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 distorted bent 120 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1ccc(-c2nc(-c3ccc(C([O])=O)cc3)c(-c3ccc(C([O])=O)cc3)nc2-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: lvt. The MOF has largest included sphere 9.10 A, density 0.66 g/cm3, surface area 4218.20 m2/g, accessible volume 1.01 cm3/g

UJEFOE01_clean

YbH9(C3O)6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both Yb(1)-O(1) bond lengths are 2.17 Å. Both Yb(1)-O(3) bond lengths are 2.25 Å. Both Yb(1)-O(5) bond lengths are 2.32 Å. In the second Yb site, Yb(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Yb(2)-O(2) bond lengths are 2.23 Å. Both Yb(2)-O(4) bond lengths are 2.21 Å. Both Yb(2)-O(6) bond lengths are 2.19 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-C(6) bond length is 1.41 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(11), and one C(3) atom. The C(2)-C(11) bond length is 1.50 Å. The C(2)-C(3) bond length is 1.40 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 single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.40 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(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 1.44 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.42 Å. In the seventh 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 eighth 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 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 1.36 Å. The C(9)-C(12) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(6) atom. The C(10)-H(6) 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(2), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.24 Å. The C(11)-O(2) bond length is 1.26 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 1.24 Å. The C(12)-O(4) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(17), and one H(7) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-C(17) bond length is 1.40 Å. The C(13)-H(7) bond length is 0.93 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 1.44 Å. The C(14)-C(18) bond length is 1.53 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 1.41 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(13), one C(16), and one C(17) atom. The C(17)-C(17) bond length is 1.43 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.23 Å. The C(18)-O(6) bond length is 1.28 Å. There are nine 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(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(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) 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(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(11) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and one C(11) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Yb(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Yb(1) and one C(18) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Yb(2) and one C(18) atom. Linkers: 6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 [Yb]. The MOF has largest included sphere 3.83 A, density 1.96 g/cm3, surface area 3132.97 m2/g, accessible volume 0.14 cm3/g

VEJYUF02_clean

Zn(C3H3N2)2 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(6), and one N(8) atom. The Zn(1)-N(2) bond length is 1.98 Å. The Zn(1)-N(4) bond length is 1.97 Å. The Zn(1)-N(6) bond length is 1.99 Å. The Zn(1)-N(8) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(7) atom. The Zn(2)-N(1) bond length is 2.00 Å. The Zn(2)-N(3) bond length is 1.98 Å. The Zn(2)-N(5) bond length is 1.99 Å. The Zn(2)-N(7) bond length is 1.96 Å. There are twelve 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 H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) 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 distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(4) atom. The C(4)-N(3) bond length is 1.31 Å. The C(4)-N(4) bond length is 1.32 Å. The C(4)-H(4) 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(4) and one H(5) atom. The C(5)-N(4) bond length is 1.31 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(6) atom. The C(6)-N(3) bond length is 1.32 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(7) atom. The C(7)-N(5) bond length is 1.31 Å. The C(7)-N(6) bond length is 1.31 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(8) atom. The C(8)-N(6) bond length is 1.32 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(9) atom. The C(9)-N(5) bond length is 1.31 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(10) atom. The C(10)-N(7) bond length is 1.32 Å. The C(10)-N(8) bond length is 1.31 Å. 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(7) and one H(11) atom. The C(11)-N(7) bond length is 1.31 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(12) atom. The C(12)-N(8) bond length is 1.32 Å. The C(12)-H(12) bond length is 0.93 Å. There are eight 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(2) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(4), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(7), and one C(9) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(7), and one C(8) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(10), and one C(11) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(12) atom. There are twelve 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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. Linkers: 16 C1=CN=C[N]1 ,16 [CH]1C=NC=N1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 5.14 A, density 1.25 g/cm3, surface area 4486.61 m2/g, accessible volume 0.43 cm3/g

WUTBES_clean

La2Cu3C24H30(NO4)6 crystallizes in the trigonal P-3c1 space group. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All La(1)-O(1) bond lengths are 2.77 Å. All La(1)-O(2) bond lengths are 2.51 Å. All La(1)-O(4) bond lengths are 2.45 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-O(2) bond lengths are 2.37 Å. Both Cu(1)-O(3) 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 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. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(1,2) atoms. The C(2)-N(1) bond length is 1.48 Å. Both C(2)-H(1,2) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(3,4) atoms. The C(3)-N(1) bond length is 1.48 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 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 1.25 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one H(5) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(5) bond length is 0.91 Å. There are three 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(3,4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5) is bonded in a single-bond geometry to one N(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 one La(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one La(1) and one C(4) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [La] ,6 [Cu]. The MOF has largest included sphere 7.40 A, density 1.78 g/cm3, surface area 3070.74 m2/g, accessible volume 0.23 cm3/g

LUZJAT_clean

Zn5H8(C9O7)2 crystallizes in the tetragonal I4cm space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted ZnO4 tetrahedra that share a cornercorner with one Zn(3)O5 square pyramid and a cornercorner with one Zn(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.97 Å. The Zn(1)-O(5) bond length is 1.97 Å. The Zn(1)-O(7) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. The Zn(2)-O(2) bond length is 1.88 Å. The Zn(2)-O(4) bond length is 2.40 Å. The Zn(2)-O(7) bond length is 1.87 Å. The Zn(2)-O(8) bond length is 1.82 Å. In the third Zn site, Zn(3) is bonded to one O(7), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing ZnO5 square pyramids. The Zn(3)-O(7) bond length is 2.10 Å. Both Zn(3)-O(3) bond lengths are 2.09 Å. Both Zn(3)-O(6) bond lengths are 2.11 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 1.50 Å. The C(1)-O(1) bond length is 1.27 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 1.39 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), 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 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 1.49 Å. In the fifth 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 1.39 Å. The C(5)-H(2) bond length is 0.93 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 1.50 Å. In the seventh 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)-H(3) 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(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 1.28 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.24 Å. 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(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 O(8) atom. The H(4)-O(8) bond length is 0.84 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. The H(5)-O(8) bond length is 0.84 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 5-coordinate geometry to one Zn(3), two equivalent Zn(1), and two equivalent Zn(2) atoms. In the second O site, O(8) is bonded in a distorted tetrahedral geometry to two equivalent Zn(2), one H(4), and one H(5) atom. In the third O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(8) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one C(8) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(9) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 O.[C]1O[Zn]23O[C]O[Zn@]4(O1)O[C]O[Zn@]41O[Zn@@]14O[C]O[Zn@]4(O[C]O2)O[C]O3. RCSR code: sab. The MOF has largest included sphere 8.19 A, density 1.37 g/cm3, surface area 2904.40 m2/g, accessible volume 0.49 cm3/g

NAQLAT_clean

Zn3C32H16(NO6)2(CH)4 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixteen 02329_fluka molecules inside a Zn3C32H16(NO6)2 framework. In the Zn3C32H16(NO6)2 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(10), one O(11), one O(3), and one O(4) atom. The Zn(1)-O(10) bond length is 1.93 Å. The Zn(1)-O(11) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded in a trigonal pyramidal geometry to one N(1), one O(1), one O(2), and one O(5) atom. The Zn(2)-N(1) bond length is 2.03 Å. The Zn(2)-O(1) bond length is 1.97 Å. The Zn(2)-O(2) bond length is 1.99 Å. The Zn(2)-O(5) bond length is 2.08 Å. In the third Zn site, Zn(3) is bonded in a distorted square pyramidal geometry to one N(2), one O(6), one O(7), one O(8), and one O(9) atom. The Zn(3)-N(2) bond length is 2.02 Å. The Zn(3)-O(6) bond length is 2.02 Å. The Zn(3)-O(7) bond length is 2.07 Å. The Zn(3)-O(8) bond length is 2.02 Å. The Zn(3)-O(9) bond length is 2.03 Å. There are thirty-two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(22) atom. The C(1)-C(13) bond length is 1.42 Å. The C(1)-C(16) bond length is 1.43 Å. The C(1)-C(22) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(1) atom. The C(2)-C(11) bond length is 1.39 Å. The C(2)-C(15) bond length is 1.34 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(4), and one O(5) atom. The C(3)-C(8) bond length is 1.50 Å. The C(3)-O(4) bond length is 1.27 Å. The C(3)-O(5) bond length is 1.25 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(30), one C(33), and one C(7) atom. The C(5)-C(30) bond length is 1.39 Å. The C(5)-C(33) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.50 Å. In the fifth C site, C(6) is bonded in a bent 120 degrees geometry to one C(10), one O(6), and one O(8) atom. The C(6)-C(10) bond length is 1.49 Å. The C(6)-O(6) bond length is 1.25 Å. The C(6)-O(8) bond length is 1.24 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(5), one O(7), and one O(9) atom. The C(7)-O(7) bond length is 1.23 Å. The C(7)-O(9) bond length is 1.24 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(27), one C(3), and one C(9) atom. The C(8)-C(27) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(3) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(3) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(32), one C(6), and one C(9) atom. The C(10)-C(32) bond length is 1.40 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(2) atom. The C(11)-C(17) bond length is 1.46 Å. The C(11)-C(18) bond length is 1.40 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(2), and one H(4) atom. The C(12)-C(18) bond length is 1.45 Å. The C(12)-N(2) bond length is 1.29 Å. The C(12)-H(4) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(5) atom. The C(13)-N(1) bond length is 1.32 Å. The C(13)-H(5) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(21), one N(1), and one H(6) atom. The C(14)-C(21) bond length is 1.35 Å. The C(14)-N(1) bond length is 1.37 Å. The C(14)-H(6) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(7) atom. The C(15)-N(2) bond length is 1.38 Å. The C(15)-H(7) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(1) and one H(8) atom. The C(16)-H(8) bond length is 0.95 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(17)-H(9) bond length is 0.95 Å. In the seventeenth C site, C(18) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(23) atom. The C(18)-C(23) bond length is 1.40 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(14), one C(22), and one H(12) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(12) bond length is 0.95 Å. In the nineteenth C site, C(22) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(25) atom. The C(22)-C(25) bond length is 1.43 Å. In the twentieth C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(13) atom. The C(23)-H(13) bond length is 0.95 Å. In the twenty-first C site, C(25) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(25)-H(15) bond length is 0.95 Å. In the twenty-second C site, C(26) is bonded in a single-bond geometry to one C(28), one C(29), and one H(16) atom. The C(26)-C(28) bond length is 1.38 Å. The C(26)-C(29) bond length is 1.38 Å. The C(26)-H(16) bond length is 0.95 Å. In the twenty-third C site, C(27) is bonded in a distorted single-bond geometry to one C(31), one C(8), and one H(17) atom. The C(27)-C(31) bond length is 1.40 Å. The C(27)-H(17) bond length is 0.95 Å. In the twenty-fourth C site, C(28) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(34) atom. The C(28)-C(33) bond length is 1.40 Å. The C(28)-C(34) bond length is 1.51 Å. In the twenty-fifth C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(30), and one C(35) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(35) bond length is 1.50 Å. In the twenty-sixth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(5), and one H(18) atom. The C(30)-H(18) bond length is 0.95 Å. In the twenty-seventh C site, C(31) is bonded in a trigonal planar geometry to one C(27), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(36) bond length is 1.48 Å. In the twenty-eighth C site, C(32) is bonded in a distorted single-bond geometry to one C(10), one C(31), and one H(19) atom. The C(32)-H(19) bond length is 0.95 Å. In the twenty-ninth C site, C(33) is bonded in a distorted single-bond geometry to one C(28), one C(5), and one H(20) atom. The C(33)-H(20) bond length is 0.95 Å. In the thirtieth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(12), and one O(3) atom. The C(34)-O(12) bond length is 1.22 Å. The C(34)-O(3) bond length is 1.28 Å. In the thirty-first C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(1), and one O(11) atom. The C(35)-O(1) bond length is 1.25 Å. The C(35)-O(11) bond length is 1.26 Å. In the thirty-second C site, C(36) is bonded in a bent 120 degrees geometry to one C(31), one O(10), and one O(2) atom. The C(36)-O(10) bond length is 1.27 Å. The C(36)-O(2) bond length is 1.26 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(13), and one C(14) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(12), and one C(15) atom. There are sixteen 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(3) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(33) atom. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a single-bond geometry to one C(34) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the third O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(6) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(6) atom. In the fifth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the sixth O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(35) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(36) atom. In the eighth O site, O(11) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(35) atom. In the ninth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(34) atom. In the tenth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the eleventh O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(36) atom. In the twelfth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(3) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 6.12 A, density 1.24 g/cm3, surface area 4255.06 m2/g, accessible volume 0.38 cm3/g

POHMAC_clean

GdH4(C2O)6 crystallizes in the monoclinic P2_1/c space group. Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Gd(1)-O(1) bond length is 2.62 Å. The Gd(1)-O(2) bond length is 2.34 Å. The Gd(1)-O(3) bond length is 2.30 Å. The Gd(1)-O(5) bond length is 2.52 Å. The Gd(1)-O(6) bond length is 2.46 Å. There is one shorter (2.48 Å) and one longer (2.55 Å) Gd(1)-O(4) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(5) atom. The C(1)-C(12) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.51 Å. The C(1)-C(5) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(2)-C(9) bond length is 1.50 Å. The C(2)-O(5) bond length is 1.24 Å. The C(2)-O(6) bond length is 1.28 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(9) and one H(3) atom. The C(3)-C(9) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(3) atom. The C(4)-O(2) bond length is 1.26 Å. The C(4)-O(3) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(8) atom. The C(6)-C(10) bond length is 1.48 Å. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.41 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(1) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(7) atom. The C(8)-C(12) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(3) atom. The C(9)-C(11) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(4) atom. The C(10)-O(1) bond length is 1.25 Å. The C(10)-O(4) bond length is 1.28 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(4) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(8) atom. There are four 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(5) 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(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Gd(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one C(10) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(2) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)c(-c2cc(C([O])=O)c(-c3cc(C([O])=O)ccc3C([O])=O)cc2C([O])=O)c1. Metal clusters: 4 [Gd]. The MOF has largest included sphere 4.01 A, density 1.83 g/cm3, surface area 2668.23 m2/g, accessible volume 0.21 cm3/g

SEFVEG02_clean

ZnH10(C2N)4 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 2.01 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent N(1) atoms. The C(2)-C(3) bond length is 1.51 Å. Both C(2)-N(1) bond lengths are 1.34 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(2,3) atoms. All C(3)-H(2,3) bond lengths are 0.98 Å. N(1) is bonded in a 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(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(3) atom. Linkers: 21 CC1=NC=C[N]1 ,3 CC1=N[CH]C=N1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 11.62 A, density 0.90 g/cm3, surface area 5153.99 m2/g, accessible volume 0.70 cm3/g

GIYTIS_SL

Zn3C19H11(NO6)2(CH2)6(CH)5 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five 02329_fluka molecules, six 02329_fluka molecules, and one Zn3C19H11(NO6)2 cluster. In the Zn3C19H11(NO6)2 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one O(1), one O(4), and one O(5) atom to form corner-sharing ZnNO3 tetrahedra. The corner-sharing octahedral tilt angles are 74°. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-O(1) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(5) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing ZnO6 octahedra. The Zn(2)-O(11) bond length is 2.14 Å. The Zn(2)-O(2) bond length is 2.09 Å. The Zn(2)-O(4) bond length is 2.14 Å. The Zn(2)-O(6) bond length is 2.06 Å. The Zn(2)-O(7) bond length is 2.07 Å. The Zn(2)-O(9) bond length is 2.08 Å. In the third Zn site, Zn(3) is bonded to one N(2), one O(10), one O(11), and one O(8) atom to form corner-sharing ZnNO3 tetrahedra. The corner-sharing octahedral tilt angles are 74°. The Zn(3)-N(2) bond length is 2.00 Å. The Zn(3)-O(10) bond length is 1.94 Å. The Zn(3)-O(11) bond length is 1.97 Å. The Zn(3)-O(8) bond length is 1.95 Å. There are nineteen 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 1.34 Å. The C(1)-O(2) bond length is 1.18 Å. In the second 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 1.29 Å. The C(5)-O(4) bond length is 1.24 Å. In the third C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(8)-O(5) bond length is 1.28 Å. The C(8)-O(6) bond length is 1.25 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(10)-O(7) bond length is 1.23 Å. The C(10)-O(8) bond length is 1.27 Å. In the fifth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(14)-O(10) bond length is 1.22 Å. The C(14)-O(9) bond length is 1.26 Å. In the sixth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(27) atom. The C(16)-C(17) bond length is 1.51 Å. The C(16)-H(27) bond length is 1.14 Å. In the seventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(11), and one O(12) atom. The C(17)-O(11) bond length is 1.29 Å. The C(17)-O(12) bond length is 1.21 Å. In the eighth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one N(1), and one H(13) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(1) bond length is 1.31 Å. The C(19)-H(13) bond length is 0.93 Å. In the ninth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.93 Å. In the tenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.33 Å. The C(21)-C(24) bond length is 1.44 Å. In the eleventh C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(15) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(15) bond length is 0.93 Å. In the twelfth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(1), and one H(16) atom. The C(23)-N(1) bond length is 1.30 Å. The C(23)-H(16) bond length is 0.93 Å. In the thirteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(21) and one H(17) atom. The C(24)-H(17) bond length is 0.93 Å. In the fourteenth 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 1.54 Å. The C(25)-H(18) bond length is 0.93 Å. In the fifteenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one C(30) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-C(30) bond length is 1.37 Å. In the sixteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one H(19) atom. The C(27)-C(28) bond length is 1.36 Å. The C(27)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(2), and one H(20) atom. The C(28)-N(2) bond length is 1.36 Å. The C(28)-H(20) bond length is 0.93 Å. In the eighteenth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(30), one N(2), and one H(21) atom. The C(29)-C(30) bond length is 1.46 Å. The C(29)-N(2) bond length is 1.39 Å. The C(29)-H(21) bond length is 0.93 Å. In the nineteenth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(26), one C(29), and one H(22) atom. The C(30)-H(22) 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(1), one C(19), and one C(23) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(28), and one C(29) atom. There are eleven 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(14) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(22) 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(17) is bonded in a single-bond geometry to one C(24) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the seventh H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(27) is bonded in a single-bond geometry to one C(16) atom. There are twelve 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 150 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(10) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(14) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Zn(2), one Zn(3), and one C(17) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(17) atom. Linkers: 2 [O]C(=O)[C@H]1C[C@@H](C([O])=O)C[C@@H](C([O])=O)C1 ,1 C(=C/c1ccncc1)\c1ccncc1. Metal clusters: 1 [O][C]O[Zn]1O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)O[C]O2. RCSR code: kgd. The MOF has largest included sphere 6.16 A, density 0.97 g/cm3, surface area 4160.28 m2/g, accessible volume 0.67 cm3/g

FUYYAA_clean

NdCuC12H4(NO5)2(CH)3 crystallizes in the triclinic P-1 space group. The structure consists of six 02329_fluka molecules inside a NdCuC12H4(NO5)2 framework. In the NdCuC12H4(NO5)2 framework, Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. The Nd(1)-O(1) bond length is 2.50 Å. The Nd(1)-O(10) bond length is 2.49 Å. The Nd(1)-O(4) bond length is 2.55 Å. The Nd(1)-O(5) bond length is 2.42 Å. The Nd(1)-O(6) bond length is 2.55 Å. The Nd(1)-O(8) bond length is 2.48 Å. The Nd(1)-O(9) bond length is 2.46 Å. Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(2), one O(3), and one O(7) atom. The Cu(1)-N(1) bond length is 1.96 Å. The Cu(1)-N(2) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(7) bond length is 2.28 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 O(1) and one O(8) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(8) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(12), one C(3), and one N(1) atom. The C(2)-C(12) bond length is 1.40 Å. The C(2)-C(3) bond length is 1.50 Å. The C(2)-N(1) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(9), and one N(2) atom. The C(3)-C(9) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.34 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 1.27 Å. The C(4)-O(4) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(6) atom. The C(5)-O(2) bond length is 1.27 Å. The C(5)-O(6) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(1) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(3) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(9)-H(4) 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(14), and one C(2) atom. The C(12)-C(13) bond length is 1.52 Å. The C(12)-C(14) bond length is 1.39 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(7) atom. The C(13)-O(5) bond length is 1.24 Å. The C(13)-O(7) bond length is 1.24 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(15)-O(10) bond length is 1.25 Å. The C(15)-O(9) bond length is 1.26 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(2), 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(3), and one C(8) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(5) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(13) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(15) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Nd(1) and one C(15) atom. Linkers: 2 [O]C(=O)c1cccnc1-c1ccccn1 ,3 [O]C(=O)C([O])=O. Metal clusters: 2 [Nd] ,2 [Cu]. The MOF has largest included sphere 4.57 A, density 1.85 g/cm3, surface area 3115.98 m2/g, accessible volume 0.19 cm3/g

GAWLIB_clean

Tb4C57H18(O4F3)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(10), one O(11), one O(13), one O(3), and one O(9) atom. The Tb(1)-O(1) bond length is 2.32 Å. The Tb(1)-O(10) bond length is 2.46 Å. The Tb(1)-O(11) bond length is 2.35 Å. The Tb(1)-O(13) bond length is 2.26 Å. The Tb(1)-O(3) bond length is 2.45 Å. The Tb(1)-O(9) bond length is 2.46 Å. In the second Tb site, Tb(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(17), one O(3), and one O(4) atom. The Tb(2)-O(12) bond length is 2.31 Å. The Tb(2)-O(14) bond length is 2.34 Å. The Tb(2)-O(17) bond length is 2.26 Å. The Tb(2)-O(3) bond length is 2.53 Å. The Tb(2)-O(4) bond length is 2.45 Å. In the third Tb site, Tb(3) is bonded in a 5-coordinate geometry to one O(16), one O(19), one O(21), one O(5), and one O(6) atom. The Tb(3)-O(16) bond length is 2.29 Å. The Tb(3)-O(19) bond length is 2.31 Å. The Tb(3)-O(21) bond length is 2.29 Å. The Tb(3)-O(5) bond length is 2.40 Å. The Tb(3)-O(6) bond length is 2.63 Å. In the fourth Tb site, Tb(4) is bonded in a 8-coordinate geometry to one O(20), one O(22), one O(23), one O(24), one O(6), one O(8), and two equivalent O(7) atoms. The Tb(4)-O(20) bond length is 2.33 Å. The Tb(4)-O(22) bond length is 2.36 Å. The Tb(4)-O(23) bond length is 2.43 Å. The Tb(4)-O(24) bond length is 2.48 Å. The Tb(4)-O(6) bond length is 2.47 Å. The Tb(4)-O(8) bond length is 2.42 Å. There is one shorter (2.40 Å) and one longer (2.55 Å) Tb(4)-O(7) bond length. There are fifty-seven 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 1.27 Å. The C(1)-O(2) bond length is 1.23 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 1.39 Å. The C(2)-C(7) bond length is 1.39 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 1.51 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(1) atom. The C(4)-C(5) bond length is 1.39 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(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 1.56 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) 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(2) 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 bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a tetrahedral geometry to one C(10), one C(18), one C(19), and one C(5) atom. The C(9)-C(10) bond length is 1.54 Å. The C(9)-C(18) bond length is 1.54 Å. The C(9)-C(19) bond length is 1.58 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(15) 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 H(4) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(4) 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(16) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(16) bond length is 1.50 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 1.39 Å. The C(13)-C(17) bond length is 1.46 Å. In the fourteenth 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 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) 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(12), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.25 Å. The C(16)-O(6) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.27 Å. The C(17)-O(8) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(9), one F(1), one F(2), and one F(3) atom. The C(18)-F(1) bond length is 1.35 Å. The C(18)-F(2) bond length is 1.31 Å. The C(18)-F(3) bond length is 1.32 Å. In the nineteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(9), one F(4), one F(5), and one F(6) atom. The C(19)-F(4) bond length is 1.35 Å. The C(19)-F(5) bond length is 1.33 Å. The C(19)-F(6) bond length is 1.32 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(10), and one O(9) atom. The C(20)-C(21) bond length is 1.49 Å. The C(20)-O(10) bond length is 1.26 Å. The C(20)-O(9) bond length is 1.27 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 1.39 Å. The C(21)-C(26) bond length is 1.40 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(27) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-C(27) bond length is 1.50 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(7) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-H(7) bond length is 0.93 Å. In the twenty-fourth 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 1.40 Å. The C(24)-C(28) bond length is 1.54 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(8) atom. The C(25)-H(8) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(26)-H(9) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(27)-O(11) bond length is 1.27 Å. The C(27)-O(12) bond length is 1.23 Å. In the twenty-eighth C site, C(28) is bonded in a tetrahedral geometry to one C(24), one C(29), one C(37), and one C(38) atom. The C(28)-C(29) bond length is 1.55 Å. The C(28)-C(37) bond length is 1.55 Å. The C(28)-C(38) bond length is 1.55 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(34) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-C(34) bond length is 1.40 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(10) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-H(10) 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(35) atom. The C(31)-C(32) bond length is 1.41 Å. The C(31)-C(35) bond length is 1.50 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(36) atom. The C(32)-C(33) bond length is 1.38 Å. The C(32)-C(36) bond length is 1.53 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(11) atom. The C(33)-H(11) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(29) and one H(12) atom. The C(34)-H(12) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(13), and one O(14) atom. The C(35)-O(13) bond length is 1.26 Å. The C(35)-O(14) bond length is 1.23 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(15), and one O(16) atom. The C(36)-O(15) bond length is 1.26 Å. The C(36)-O(16) bond length is 1.26 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal non-coplanar geometry to one C(28), one F(7), one F(8), and one F(9) atom. The C(37)-F(7) bond length is 1.34 Å. The C(37)-F(8) bond length is 1.33 Å. The C(37)-F(9) bond length is 1.32 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal non-coplanar geometry to one C(28), one F(10), one F(11), and one F(12) atom. The C(38)-F(10) bond length is 1.34 Å. The C(38)-F(11) bond length is 1.33 Å. The C(38)-F(12) bond length is 1.32 Å. In the thirty-ninth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(17), and one O(18) atom. The C(39)-C(40) bond length is 1.52 Å. The C(39)-O(17) bond length is 1.26 Å. The C(39)-O(18) bond length is 1.25 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(45) atom. The C(40)-C(41) bond length is 1.42 Å. The C(40)-C(45) bond length is 1.39 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(46) atom. The C(41)-C(42) bond length is 1.37 Å. The C(41)-C(46) bond length is 1.50 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(41), one C(43), and one H(13) atom. The C(42)-C(43) bond length is 1.40 Å. The C(42)-H(13) bond length is 0.93 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(47) atom. The C(43)-C(44) bond length is 1.40 Å. The C(43)-C(47) bond length is 1.56 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(43) and one H(14) atom. The C(44)-H(14) bond length is 0.93 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(40) and one H(15) atom. The C(45)-H(15) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(19), and one O(20) atom. The C(46)-O(19) bond length is 1.25 Å. The C(46)-O(20) bond length is 1.25 Å. In the forty-seventh C site, C(47) is bonded in a tetrahedral geometry to one C(43), one C(48), one C(56), and one C(57) atom. The C(47)-C(48) bond length is 1.53 Å. The C(47)-C(56) bond length is 1.54 Å. The C(47)-C(57) bond length is 1.53 Å. In the forty-eighth 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 1.40 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(48), one C(50), and one H(16) atom. The C(49)-C(50) bond length is 1.38 Å. The C(49)-H(16) bond length is 0.93 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(54) atom. The C(50)-C(51) bond length is 1.39 Å. The C(50)-C(54) bond length is 1.53 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(55) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-C(55) bond length is 1.50 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51) and one H(17) atom. The C(52)-H(17) bond length is 0.93 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(48) and one H(18) atom. The C(53)-H(18) bond length is 0.93 Å. In the fifty-fourth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(21), and one O(22) atom. The C(54)-O(21) bond length is 1.28 Å. The C(54)-O(22) bond length is 1.24 Å. In the fifty-fifth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(23), and one O(24) atom. The C(55)-O(23) bond length is 1.26 Å. The C(55)-O(24) bond length is 1.26 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal non-coplanar geometry to one C(47), one F(13), one F(14), and one F(15) atom. The C(56)-F(13) bond length is 1.34 Å. The C(56)-F(14) bond length is 1.32 Å. The C(56)-F(15) bond length is 1.33 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal non-coplanar geometry to one C(47), one F(16), one F(17), and one F(18) atom. The C(57)-F(16) bond length is 1.34 Å. The C(57)-F(17) bond length is 1.35 Å. The C(57)-F(18) bond length is 1.33 Å. There are eighteen 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(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) 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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(33) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(42) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(44) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(45) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(49) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(52) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(53) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Tb(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 3-coordinate geometry to one Tb(1), one Tb(2), and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tb(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Tb(3) and one C(16) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Tb(3), one Tb(4), and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Tb(4) and one C(17) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Tb(4) and one C(17) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(20) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Tb(1) and one C(20) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(27) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(27) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(35) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Tb(2) and one C(35) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(36) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(36) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(39) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(39) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(46) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Tb(4) and one C(46) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(54) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Tb(4) and one C(54) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Tb(4) and one C(55) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Tb(4) and one C(55) atom. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(18) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(18) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(18) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(19) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(19) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(19) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one C(37) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one C(37) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one C(37) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one C(38) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one C(38) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to one C(38) atom. In the thirteenth F site, F(13) is bonded in a single-bond geometry to one C(56) atom. In the fourteenth F site, F(14) is bonded in a single-bond geometry to one C(56) atom. In the fifteenth F site, F(15) is bonded in a single-bond geometry to one C(56) atom. In the sixteenth F site, F(16) is bonded in a single-bond geometry to one C(57) atom. In the seventeenth F site, F(17) is bonded in a single-bond geometry to one C(57) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one C(57) atom. Linkers: 6 [O]C(=O)c1ccc(C(c2ccc(C([O])=O)c(C([O])=O)c2)(C(F)(F)F)C(F)(F)F)cc1C([O])=O. Metal clusters: 2 O=[C]O[Tb]12O[C]O[Tb]3(O[C]=O)(O[C]O1)(O[C]O2)O[C]O3 ,1 O=[C]O[Tb]12O[C]O[Tb]3(O[C]=O)(O[C]O1)(O[C]O2)O[C]O[Tb]12(O[C]=O)(O[C]O[Tb](O[C]=O)(O[C]O1)O[C]O2)O[C]O3. The MOF has largest included sphere 7.30 A, density 1.78 g/cm3, surface area 2933.72 m2/g, accessible volume 0.25 cm3/g

VEJHEZ_clean

Zn19C156H60(NO4)12 crystallizes in the cubic Ia-3 space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(7) atom. The Zn(1)-O(1) bond length is 1.78 Å. The Zn(1)-O(2) bond length is 1.86 Å. The Zn(1)-O(7) bond length is 1.88 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. The Zn(2)-O(3) bond length is 2.00 Å. The Zn(2)-O(4) bond length is 1.89 Å. The Zn(2)-O(5) bond length is 1.93 Å. In the third Zn site, Zn(3) is bonded in a square co-planar geometry to one N(2), one N(3), and two equivalent N(1) atoms. The Zn(3)-N(2) bond length is 2.03 Å. The Zn(3)-N(3) bond length is 2.01 Å. Both Zn(3)-N(1) bond lengths are 2.01 Å. In the fourth Zn site, Zn(4) is bonded in a trigonal non-coplanar geometry to three equivalent O(8) atoms. All Zn(4)-O(8) bond lengths are 1.94 Å. In the fifth Zn site, Zn(5) is bonded in a trigonal non-coplanar geometry to three equivalent O(6) atoms. All Zn(5)-O(6) bond lengths are 1.90 Å. There are twenty-six inequivalent C sites. In the first C site, C(9) is bonded in a distorted trigonal planar geometry to one C(16), one C(6), and one N(1) atom. The C(9)-C(16) bond length is 1.48 Å. The C(9)-C(6) bond length is 1.40 Å. The C(9)-N(1) bond length is 1.37 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.47 Å. The C(10)-H(4) bond length is 0.95 Å. In the third C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(1) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(1) bond length is 1.40 Å. In the fourth 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 1.35 Å. The C(12)-C(17) bond length is 1.49 Å. In the fifth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(18), and one N(3) atom. The C(13)-C(18) bond length is 1.59 Å. The C(13)-N(3) bond length is 1.36 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(17), one C(20), and one H(5) atom. The C(14)-C(17) bond length is 1.38 Å. The C(14)-C(20) bond length is 1.36 Å. The C(14)-H(5) bond length is 0.95 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(15)-C(7) bond length is 1.47 Å. The C(15)-H(6) bond length is 0.95 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(16)-H(7) bond length is 0.95 Å. In the ninth C site, C(17) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(19) atom. The C(17)-C(19) bond length is 1.37 Å. In the tenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(8) atom. The C(18)-H(8) bond length is 0.95 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(17), one C(22), and one H(9) atom. The C(19)-C(22) bond length is 1.39 Å. The C(19)-H(9) bond length is 0.95 Å. In the twelfth C site, C(20) is bonded in a trigonal planar geometry to one C(14), one C(21), and one C(26) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(26) bond length is 1.51 Å. In the thirteenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one H(10) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(10) bond length is 0.95 Å. In the fourteenth C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(25) atom. The C(22)-C(25) bond length is 1.51 Å. In the fifteenth C site, C(23) is bonded in a trigonal planar geometry to one C(2), one C(24), and one C(3) atom. The C(23)-C(2) bond length is 1.33 Å. The C(23)-C(24) bond length is 1.50 Å. The C(23)-C(3) bond length is 1.40 Å. In the sixteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(1), and one O(5) atom. The C(24)-O(1) bond length is 1.28 Å. The C(24)-O(5) bond length is 1.23 Å. In the seventeenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(2), and one O(4) atom. The C(25)-O(2) bond length is 1.23 Å. The C(25)-O(4) bond length is 1.22 Å. In the eighteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(6), and one O(8) atom. The C(26)-O(6) bond length is 1.24 Å. The C(26)-O(8) bond length is 1.27 Å. In the nineteenth 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 1.38 Å. The C(1)-C(8) bond length is 1.50 Å. In the twentieth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(23), and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the twenty-first C site, C(3) is bonded in a distorted single-bond geometry to one C(23), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.32 Å. The C(3)-H(2) bond length is 0.95 Å. In the twenty-second 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 1.38 Å. The C(4)-C(6) bond length is 1.51 Å. In the twenty-third C site, C(5) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the twenty-fourth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.40 Å. In the twenty-fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(15), one C(6), and one N(2) atom. The C(7)-N(2) bond length is 1.37 Å. In the twenty-sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(7) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(7) 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 Zn(3), one C(11), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3) and two equivalent C(7) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(3) and two equivalent C(13) atoms. 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(10) 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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. 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 C(24) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(25) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(25) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(24) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(26) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(26) atom. Linkers: 12 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Zn@]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: 32 [C]1O[Zn]2O[C]O[Zn](O1)O[C]O2. RCSR code: the. The MOF has largest included sphere 15.06 A, density 0.69 g/cm3, surface area 3599.96 m2/g, accessible volume 0.98 cm3/g

QIQZIB_clean

Cu4C11N2H7S3O15 crystallizes in the tetragonal P4_32_12 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(15), one O(16), one O(3), and one O(7) atom. The Cu(1)-O(15) bond length is 1.93 Å. The Cu(1)-O(16) bond length is 1.93 Å. The Cu(1)-O(3) bond length is 1.94 Å. The Cu(1)-O(7) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded to one N(1), one O(11), one O(15), one O(4), and one O(5) atom to form CuNO4 trigonal bipyramids that share a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and a cornercorner with one Cu(2)NO4 trigonal bipyramid. The Cu(2)-N(1) bond length is 2.02 Å. The Cu(2)-O(11) bond length is 2.16 Å. The Cu(2)-O(15) bond length is 1.91 Å. The Cu(2)-O(4) bond length is 2.02 Å. The Cu(2)-O(5) bond length is 1.99 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(13), one O(16), one O(8), and one O(9) atom to form CuO5 trigonal bipyramids that share a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. The Cu(3)-O(1) bond length is 1.93 Å. The Cu(3)-O(13) bond length is 2.11 Å. The Cu(3)-O(16) bond length is 1.93 Å. The Cu(3)-O(8) bond length is 2.00 Å. The Cu(3)-O(9) bond length is 2.05 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one N(2), one O(12), one O(2), and one O(9) atom. The Cu(4)-N(2) bond length is 2.03 Å. The Cu(4)-O(12) bond length is 1.93 Å. The Cu(4)-O(2) bond length is 1.92 Å. The Cu(4)-O(9) bond length is 2.47 Å. There are eleven 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 H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.34 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(5) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(5) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(3), one N(2), and one H(3) atom. The C(4)-N(2) bond length is 1.33 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(10), one C(3), and one C(6) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth 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 1.35 Å. The C(6)-H(4) bond length is 0.93 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 H(5) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.48 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(6) atom. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(5) and one H(7) atom. 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(8), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.26 Å. The C(11)-O(2) bond length is 1.23 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(4), one C(1), and one C(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(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(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(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Cu(2)NO4 trigonal bipyramids. The S(1)-O(3) bond length is 1.47 Å. The S(1)-O(4) bond length is 1.47 Å. The S(1)-O(5) bond length is 1.48 Å. The S(1)-O(6) bond length is 1.44 Å. In the second S site, S(2) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Cu(3)O5 trigonal bipyramids. The S(2)-O(10) bond length is 1.43 Å. The S(2)-O(7) bond length is 1.48 Å. The S(2)-O(8) bond length is 1.48 Å. The S(2)-O(9) bond length is 1.48 Å. In the third S site, S(3) is bonded to one O(11), one O(12), one O(13), and one O(14) atom to form SO4 tetrahedra that share a cornercorner with one Cu(2)NO4 trigonal bipyramid and a cornercorner with one Cu(3)O5 trigonal bipyramid. The S(3)-O(11) bond length is 1.47 Å. The S(3)-O(12) bond length is 1.48 Å. The S(3)-O(13) bond length is 1.46 Å. The S(3)-O(14) bond length is 1.45 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(3) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(11) atom. In the third O site, O(15) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form edge-sharing OCu4 tetrahedra. In the fourth O site, O(16) is bonded to two equivalent Cu(1) and two equivalent Cu(3) atoms to form edge-sharing OCu4 tetrahedra. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one S(1) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one S(1) atom. In the eighth O site, O(6) is bonded in a single-bond geometry to one S(1) atom. In the ninth O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(2) atom. In the tenth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(3) and one S(2) atom. In the eleventh O site, O(9) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one S(2) atom. In the twelfth O site, O(10) is bonded in a single-bond geometry to one S(2) atom. In the thirteenth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one S(3) atom. In the fourteenth O site, O(12) is bonded in a single-bond geometry to one Cu(4) and one S(3) atom. In the fifteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Cu(3) and one S(3) atom. In the sixteenth O site, O(14) is bonded in a single-bond geometry to one S(3) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cncnc2)cc1. Metal clusters: 4 [O][S@@]12O[Cu]O[C]O[Cu]34(O1)O[Cu]156O[C]O[Cu]O[S@]([O])(O1)O[Cu@]17O[S@@]([O])(O[Cu]O[S@]([O])(O3)O5)O[Cu@](O2)(O[S@@]([O])(O[Cu]O[S@]([O])(O6)O4)O1)O7. The MOF has largest included sphere 8.63 A, density 1.28 g/cm3, surface area 2898.86 m2/g, accessible volume 0.47 cm3/g

UNOTOH_clean

CuH12(C3N)6 crystallizes in the monoclinic P2_1/c space group. The structure consists of a CuH12(C3N)6 framework. Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Cu(1)-N(1) bond length is 1.98 Å. The Cu(1)-N(2) bond length is 1.96 Å. The Cu(1)-N(3) bond length is 2.02 Å. There are eighteen 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 1.37 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 distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.39 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(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.48 Å. The C(3)-C(4) bond length is 1.38 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 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(7), and one C(9) atom. The C(8)-C(17) bond length is 1.47 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(10), one C(8), and one H(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(7) 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(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 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(10) 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 1.38 Å. The C(13)-C(18) bond length is 1.47 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(11) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one H(12) atom. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(3), one N(4), and one N(5) atom. The C(16)-N(4) bond length is 1.33 Å. The C(16)-N(5) bond length is 1.33 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(8), one N(5), and one N(6) atom. The C(17)-N(5) bond length is 1.33 Å. The C(17)-N(6) bond length is 1.33 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one N(4), and one N(6) atom. The C(18)-N(4) bond length is 1.34 Å. The C(18)-N(6) bond length is 1.33 Å. There are six inequivalent N sites. In the first N site, N(5) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. In the second N site, N(6) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the third 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 fourth 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 fifth N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(15) atom. In the sixth N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(18) atom. There are twelve 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(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. Linkers: 2 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 4.02 A, density 1.34 g/cm3, surface area 4559.37 m2/g, accessible volume 0.32 cm3/g

BOKQEZ_clean

Mn8C36H12(S2O9)3 crystallizes in the trigonal R-3c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(4) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Mn(1)O5 square pyramid, and an edgeedge with one Mn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 63-66°. The Mn(1)-O(1) bond length is 2.09 Å. The Mn(1)-O(2) bond length is 2.23 Å. The Mn(1)-O(5) bond length is 2.11 Å. There is one shorter (2.18 Å) and one longer (2.19 Å) Mn(1)-O(4) bond length. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O5 square pyramids and a faceface with one Mn(2)O6 octahedra. All Mn(2)-O(2) bond lengths are 2.29 Å. All Mn(2)-O(3) bond lengths are 2.16 Å. There are six inequivalent C sites. In the first C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one H(2) atom. The C(6)-C(1) bond length is 1.35 Å. The C(6)-C(4) bond length is 1.41 Å. The C(6)-H(2) bond length is 0.93 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(6), and one S(1) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-S(1) bond length is 1.71 Å. In the third C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(5) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(5) bond length is 1.24 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(3)-O(3) bond length is 1.23 Å. The C(3)-O(4) bond length is 1.27 Å. In the fifth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(6), and one H(1) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(1) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(1) atom. The C(5)-S(1) bond length is 1.71 Å. 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(6) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one C(3) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the third O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(2) atoms to form edge-sharing OMn4 tetrahedra. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(1) and one C(2) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 2 [C]1O[Mn]23O[C]O[Mn@]45O[C]O[Mn@](O[C]O[Mn]2(O[C]O[Mn@]26O[C]O[Mn@](O1)(O[C]O2)O6)O[C]O[Mn@]12O[C]O[Mn@](O[C]O3)(O[C]O1)O2)(O[C]O4)O5. RCSR code: pcu. The MOF has largest included sphere 7.08 A, density 1.33 g/cm3, surface area 2937.78 m2/g, accessible volume 0.35 cm3/g

UJULIW_clean

Cu3P4H14(C7O12)2 crystallizes in the tetragonal P-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cu(1)-O(10) bond length is 1.98 Å. The Cu(1)-O(11) bond length is 2.27 Å. The Cu(1)-O(2) bond length is 2.04 Å. The Cu(1)-O(3) bond length is 1.93 Å. The Cu(1)-O(5) bond length is 2.18 Å. The Cu(1)-O(6) bond length is 2.02 Å. The Cu(1)-O(7) bond length is 1.88 Å. The Cu(1)-O(8) bond length is 1.84 Å. In the second Cu site, Cu(2) is bonded in a hexagonal bipyramidal geometry to two equivalent O(11), two equivalent O(12), two equivalent O(4), and two equivalent O(5) atoms. Both Cu(2)-O(11) bond lengths are 1.98 Å. Both Cu(2)-O(12) bond lengths are 2.00 Å. Both Cu(2)-O(4) bond lengths are 1.86 Å. Both Cu(2)-O(5) bond lengths are 1.93 Å. There are seven 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 1.39 Å. The C(1)-C(6) bond length is 1.43 Å. The C(1)-P(1) bond length is 1.79 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 1.43 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 P(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-P(2) bond length is 1.80 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 1.41 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(7) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-C(7) 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 trigonal non-coplanar geometry to one C(5), one H(5), one H(6), and one H(7) atom. The C(7)-H(5) bond length is 0.96 Å. The C(7)-H(6) bond length is 0.96 Å. The C(7)-H(7) bond length is 0.96 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to one C(1), one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. The P(1)-O(1) bond length is 1.59 Å. The P(1)-O(2) bond length is 1.41 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.63 Å. The P(1)-O(9) bond length is 1.50 Å. In the second P site, P(2) is bonded in a 7-coordinate geometry to one C(3), one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom. The P(2)-O(10) bond length is 1.59 Å. The P(2)-O(11) bond length is 1.42 Å. The P(2)-O(12) bond length is 1.57 Å. The P(2)-O(4) bond length is 1.62 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.52 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) and one O(8) atom. The H(1)-O(1) bond length is 0.82 Å. The H(1)-O(8) bond length is 1.67 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(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(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1), one P(1), and one O(8) atom. The O(3)-O(8) bond length is 1.44 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(2), one P(2), and one O(11) atom. The O(4)-O(11) bond length is 1.29 Å. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one P(2), one O(10), and one O(12) atom. The O(5)-O(10) bond length is 1.66 Å. The O(5)-O(12) bond length is 1.40 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cu(1), one P(1), one H(1), and one O(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one P(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Cu(1), one P(2), and one O(5) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one P(2), and one O(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Cu(2), one P(2), and one O(5) atom. Linkers: 4 Cc1cc([P]2(OO)OO2)cc(P23(OO2)OO3)c1.[O][O].[O][O]. Metal clusters: 6 [Cu]. The MOF has largest included sphere 7.02 A, density 2.47 g/cm3, surface area 1871.27 m2/g, accessible volume 0.11 cm3/g

XOVVOU_clean

Zn4C16N13H11O6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(6) atom. The Zn(1)-N(1) bond length is 1.99 Å. The Zn(1)-N(2) bond length is 2.02 Å. The Zn(1)-N(6) bond length is 2.01 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(3), one N(4), one N(5), and one O(1) atom. The Zn(2)-N(3) bond length is 2.00 Å. The Zn(2)-N(4) bond length is 1.98 Å. The Zn(2)-N(5) bond length is 1.99 Å. The Zn(2)-O(1) bond length is 1.94 Å. There are nine 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 H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.34 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(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.35 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 N(4), one N(6), and one H(3) atom. The C(3)-N(4) bond length is 1.32 Å. The C(3)-N(6) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(4) atom. The C(4)-N(5) bond length is 1.34 Å. The C(4)-N(6) bond length is 1.32 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.50 Å. The C(5)-C(8) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(5) atom. The C(6)-C(9) bond length is 1.39 Å. The C(6)-H(5) 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(5), 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 1.22 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to two equivalent C(5) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to two equivalent C(6) and one N(7) atom. The C(9)-N(7) bond length is 1.47 Å. There are seven inequivalent N sites. In the first N site, N(5) is bonded in a distorted bent 120 degrees geometry to one Zn(2), one C(4), and one N(4) atom. The N(5)-N(4) bond length is 1.37 Å. In the second N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(4) atom. In the third N site, N(7) is bonded in a trigonal planar geometry to one C(9) and two equivalent O(3) atoms. Both N(7)-O(3) bond lengths are 1.22 Å. In the fourth N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the fifth N site, N(2) is bonded in a 3-coordinate geometry to one Zn(1), one C(2), and one N(1) atom. In the sixth N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(1), and one C(2) atom. In the seventh N site, N(4) is bonded in a 3-coordinate geometry to one Zn(2), one C(3), and one N(5) atom. 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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(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 single-bond geometry to one N(7) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc([N+](=O)[O-])c1 ,5 C1=NN=C[N]1 ,2 C1=NC=N[N]1 ,1 [N]1=CN=NC=1. Metal clusters: 2 N1=N[Zn]=NN=[Zn]1 ,2 O=[C]O[Zn]1=NN=[Zn](O[C]=O)N=N1. The MOF has largest included sphere 6.58 A, density 1.07 g/cm3, surface area 3748.59 m2/g, accessible volume 0.54 cm3/g

GIWNUV_clean

Cu2C7H5(N2O)2CH crystallizes in the trigonal R-3 space group. The structure consists of eighteen 02329_fluka molecules inside a Cu2C7H5(N2O)2 framework. In the Cu2C7H5(N2O)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted T-shaped geometry to one N(2), one N(4), and one O(2) atom. The Cu(1)-N(2) bond length is 1.97 Å. The Cu(1)-N(4) bond length is 1.94 Å. The Cu(1)-O(2) bond length is 2.48 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to one N(1) and one N(3) atom. The Cu(2)-N(1) bond length is 1.90 Å. The Cu(2)-N(3) bond length is 1.96 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one H(1) atom. The C(1)-C(3) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(3) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-N(1) bond length is 1.35 Å. The C(2)-H(3) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(2) atom. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(5) atom. The C(4)-N(3) bond length is 1.35 Å. The C(4)-H(5) 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(4) and one H(6) atom. The C(5)-N(4) bond length is 1.35 Å. The C(5)-H(6) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one N(1), one N(2), and one O(1) atom. The C(7)-N(1) bond length is 1.35 Å. The C(7)-N(2) bond length is 1.35 Å. The C(7)-O(1) bond length is 1.20 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(4), and one O(2) atom. The C(8)-N(3) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.35 Å. The C(8)-O(2) bond length is 1.20 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(2), 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(1), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(4), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(5), and one C(8) atom. There are five 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(3) atom. In the third H site, H(3) 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(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. There are two 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 distorted water-like geometry to one Cu(1) and one C(8) atom. Linkers: 12 O=C1[N]C=CC=N1. Metal clusters: 12 [Cu]. The MOF has largest included sphere 4.43 A, density 1.47 g/cm3, surface area 3775.09 m2/g, accessible volume 0.33 cm3/g

LEDLEN_clean

CuC9H5O4Cu(OOCC6H4COO)(CH)7(C2O)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of fifty-six 02329_fluka molecules, sixteen dimethyl ether molecules, four Cu(OOCC6H4COO) clusters, and four CuC9H5O4 clusters. In each Cu(OOCC6H4COO) cluster, Cu(2) is bonded in a square co-planar geometry to one O(3), one O(4), one O(6), and one O(7) atom. The Cu(2)-O(3) bond length is 1.97 Å. The Cu(2)-O(4) bond length is 1.98 Å. The Cu(2)-O(6) bond length is 1.99 Å. The Cu(2)-O(7) bond length is 1.99 Å. There are eight inequivalent C sites. In the first C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(17)-C(16) bond length is 1.42 Å. The C(17)-H(9) bond length is 0.93 Å. In the second C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(21)-C(16) bond length is 1.36 Å. The C(21)-H(12) bond length is 0.93 Å. In the third C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(6), and one O(7) atom. The C(15)-C(16) bond length is 1.53 Å. The C(15)-O(6) bond length is 1.29 Å. The C(15)-O(7) bond length is 1.26 Å. In the fourth C site, C(8) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.49 Å. The C(8)-O(3) bond length is 1.29 Å. The C(8)-O(4) bond length is 1.28 Å. In the fifth 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 1.43 Å. The C(9)-C(14) bond length is 1.37 Å. In the sixth 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 0.93 Å. In the seventh 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 0.93 Å. In the eighth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. There are four inequivalent H sites. In the first H site, H(5) 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(14) atom. In the third H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the third O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(15) atom. In the fourth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(15) atom. In each CuC9H5O4 cluster, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(8), and one O(9) atom. The Cu(1)-O(1) bond length is 2.01 Å. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(8) bond length is 2.06 Å. The Cu(1)-O(9) bond length is 1.94 Å. There are nine 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 1.48 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.30 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 1.44 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(22) is bonded in a bent 120 degrees geometry to one C(23), one O(8), and one O(9) atom. The C(22)-C(23) bond length is 1.52 Å. The C(22)-O(8) bond length is 1.32 Å. The C(22)-O(9) bond length is 1.21 Å. In the sixth 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 1.40 Å. The C(23)-C(28) bond length is 1.40 Å. In the seventh 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 1.36 Å. The C(24)-H(13) bond length is 0.93 Å. In the eighth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(14) atom. The C(25)-H(14) bond length is 0.93 Å. In the ninth 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 0.93 Å. 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(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. There are four 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(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(22) atom. In the fourth O site, O(9) is bonded in a distorted single-bond geometry to one Cu(1) and one C(22) atom. Linkers: 8 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pts. The MOF has largest included sphere 8.12 A, density 0.91 g/cm3, surface area 4267.72 m2/g, accessible volume 0.63 cm3/g

DOJXUW_clean

NdH6(C7O4)2(CH)2 crystallizes in the orthorhombic Pnna space group. The structure consists of eight 02329_fluka molecules inside a NdH6(C7O4)2 framework. In the NdH6(C7O4)2 framework, Nd(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 Nd(1)-O(1) bond lengths are 2.66 Å. Both Nd(1)-O(2) bond lengths are 2.56 Å. Both Nd(1)-O(3) bond lengths are 2.38 Å. Both Nd(1)-O(4) bond lengths are 2.39 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 C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 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 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 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(4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.91 Å. In the fifth 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 1.51 Å. In the sixth C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 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(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(8) atom. In the third O site, O(4) is bonded in a distorted linear geometry to one Nd(1) and one C(8) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to one Nd(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 [Nd]. The MOF has largest included sphere 4.84 A, density 1.67 g/cm3, surface area 3618.24 m2/g, accessible volume 0.23 cm3/g

LEQQII_clean

CuC15H14(NO)2 crystallizes in the hexagonal P6_122 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(2) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-O(2) bond lengths are 1.88 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(1) atoms. Both Cu(2)-N(2) bond lengths are 2.00 Å. Both Cu(2)-O(1) bond lengths are 1.92 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(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 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(2) atom. The C(2)-C(3) bond length is 1.39 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(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.47 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 1.39 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(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(2) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.93 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 H(6) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth 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 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the tenth 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 1.39 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(12) and three equivalent H(9,10,11) atoms. The C(11)-C(12) bond length is 1.48 Å. All C(11)-H(9,10,11) bond lengths are 0.96 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one O(1) atom. The C(12)-C(15) bond length is 1.41 Å. The C(12)-O(1) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one O(2) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-C(16) bond length is 1.35 Å. The C(13)-O(2) bond length is 1.28 Å. In the fourteenth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(13); and two equivalent H(12,14) atoms. The C(14)-H(13) bond length is 0.96 Å. Both C(14)-H(12,14) bond lengths are 0.96 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16) and two equivalent C(12) atoms. The C(15)-C(16) bond length is 1.60 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15) and two equivalent C(13) atoms. 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(2), one C(10), and one C(6) atom. There are eleven 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(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9,10,11) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(12,14) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(14) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(12) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(13) atom. Linkers: 1 [C][C](C)O[Cu@@]([O])(N1[CH]C=C(C2=C[CH]N([Cu@]([O])(OC(=[C])C)N3[CH]C=C(c4ccncc4)C=C3)C=C2)C=C1)N1[CH]C=C(C2=C[CH]N([Cu@@]3(N4[CH]C=C(c5ccncc5)C=C4)O[C](C)C([C](C(C)=O)C(C)=O)=C(C)O3)C=C2)C=C1 ,3 [C][C](C)O[Cu@@]([O])(N1[CH]C=C(C2=C[CH]N([Cu@]([O])(OC(=[C])C)N3[CH]C=C(c4ccncc4)C=C3)C=C2)C=C1)N1[CH]C=C(C2=C[CH]N([Cu@]3(N4[CH]C=C(c5ccncc5)C=C4)O[C](C)C([C](C(C)=O)C(C)=O)=C(C)O3)C=C2)C=C1 ,1 C[C]1O[Cu@](N2[CH]C=C(C3=C[CH]N([Cu@@]4(N5[CH]C=C(C6=C[CH]N([Cu@@]7(N8[CH]C=C(c9ccncc9)C=C8)O[C](C)C([C](C(C)=O)C(C)=O)=C(C)O7)C=C6)C=C5)O[C](C)C(C5=C(C)O[Cu](N6[CH]C=C(c7ccncc7)C=C6)(N6[CH]C=C(c7ccncc7)C=C6)O[C]5C)=C(C)O4)C=C3)C=C2)(N2[CH]C=C(c3ccncc3)C=C2)OC(C)=C1[C](C(C)=O)C(C)=O ,1 C[C]1[C]=C(C)O[Cu@@](N2[CH]C=C(C3=C[CH]N([Cu@]4(N5[CH]C=C(C6=C[CH]N([Cu@@]7(N8[CH]C=C(c9ccncc9)C=C8)O[C](C)C([C](C(C)=O)C(C)=O)=C(C)O7)C=C6)C=C5)O[C](C)C(C5=C(C)O[Cu](N6[CH]C=C(c7ccncc7)C=C6)(N6[CH]C=C(c7ccncc7)C=C6)O[C]5C)=C(C)O4)C=C3)C=C2)(N2[CH]C=C(c3ccncc3)C=C2)O1 ,3 C[C]1[C]=C(C)O[Cu@@](N2[CH]C=C(C3=C[CH]N([Cu@]4(N5[CH]C=C(C6=C[CH]N([Cu@]7(N8[CH]C=C(c9ccncc9)C=C8)O[C](C)C([C](C(C)=O)C(C)=O)=C(C)O7)C=C6)C=C5)O[C](C)C(C5=C(C)O[Cu](N6[CH]C=C(c7ccncc7)C=C6)(N6[CH]C=C(c7ccncc7)C=C6)O[C]5C)=C(C)O4)C=C3)C=C2)(N2[CH]C=C(c3ccncc3)C=C2)O1 ,1 C[C]1O[Cu@](N2[CH]C=C(C3=C[CH]N([Cu]4(N5[CH]C=C(C6=C[CH]N([Cu@]7(N8[CH]C=C(c9ccncc9)C=C8)O[C](C)C([C](C(C)=O)C(C)=O)=C(C)O7)C=C6)C=C5)O[C](C)C(C5=C(C)O[Cu](N6[CH]C=C(c7ccncc7)C=C6)(N6[CH]C=C(c7ccncc7)C=C6)O[C]5C)=C(C)O4)C=C3)C=C2)(N2[CH]C=C(c3ccncc3)C=C2)OC(C)=C1[C](C(C)=O)C(C)=O ,1 C[C]1[C]=C(C)O[Cu@@](N2[CH]C=C(C3=C[CH]N([Cu]4(N5[CH]C=C(C6=C[CH]N([Cu@]7(N8[CH]C=C(c9ccncc9)C=C8)O[C](C)[C]=C(C)O7)C=C6)C=C5)O[C](C)C(C5=C(C)O[Cu](N6[CH]C=C(c7ccncc7)C=C6)(N6[CH]C=C(c7ccncc7)C=C6)O[C]5C)=C(C)O4)C=C3)C=C2)(N2[CH]C=C(c3ccncc3)C=C2)O1 ,1 C[C]1[C]=C(C)O[Cu@@](N2[CH]C=C(C3=C[CH]N([Cu@]4(N5[CH]C=C(C6=C[CH]N([Cu@@]7(N8[CH]C=C(c9ccncc9)C=C8)O[C](C)[C]=C(C)O7)C=C6)C=C5)O[C](C)C(C5=C(C)O[Cu](N6[CH]C=C(c7ccncc7)C=C6)(N6[CH]C=C(c7ccncc7)C=C6)O[C]5C)=C(C)O4)C=C3)C=C2)(N2[CH]C=C(c3ccncc3)C=C2)O1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 8.74 A, density 0.77 g/cm3, surface area 4831.96 m2/g, accessible volume 0.91 cm3/g

NIBJAK_clean

Cu3C54H24(N7O6)2 crystallizes in the cubic Fm-3m space group. 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. There are seven inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one H(2) atom. The C(2)-C(1) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the second 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(4) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(3)-C(4) bond length is 1.55 Å. Both C(3)-O(1) bond lengths are 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6) and two equivalent C(2) atoms. The C(5)-C(6) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5) and two equivalent N(1) atoms. Both C(6)-N(1) bond lengths are 1.35 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. The C(7)-N(2) bond length is 1.40 Å. Both C(7)-N(1) bond lengths are 1.33 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to three equivalent C(7) atoms. In the second N site, N(1) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. 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. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 7 [O]C(=O)c1ccc(cc1)C1=[N]=C2N3C(=[N]=C([N]C3=[N]=C([N]2)c2ccc(cc2)C(=O)[O])c2ccc(cc2)C(=O)[O])[N]1 ,1 [O]C(=O)c1ccc(cc1)C1=NC2=[N]=C(N=C3N2C(=[N]=C([N]3)c2ccc(cc2)C(=O)[O])[N]1)c1ccc(cc1)C(=O)[O]. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 32.00 A, density 0.22 g/cm3, surface area 4181.83 m2/g, accessible volume 4.16 cm3/g

WAVQOB_clean

Pr2In3H36(C3O)22(C5H3)3 crystallizes in the cubic P2_13 space group. The structure consists of four 1,3,5-triisopropenyl benzene molecules inside a Pr2In3H36(C3O)22 framework. In the Pr2In3H36(C3O)22 framework, there are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(4) atoms. All Pr(1)-O(1) bond lengths are 2.56 Å. All Pr(1)-O(4) bond lengths are 2.44 Å. In the second Pr site, Pr(2) is bonded to one O(8), three equivalent O(3), and three equivalent O(6) atoms to form PrO7 hexagonal pyramids that share corners with three equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. The Pr(2)-O(8) bond length is 2.42 Å. All Pr(2)-O(3) bond lengths are 2.54 Å. All Pr(2)-O(6) bond lengths are 2.48 Å. In(1) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form InO6 octahedra that share a cornercorner with one Pr(2)O7 hexagonal pyramid and edges with two equivalent In(1)O6 octahedra. The In(1)-O(2) bond length is 2.13 Å. The In(1)-O(5) bond length is 2.12 Å. The In(1)-O(7) bond length is 2.13 Å. The In(1)-O(8) bond length is 2.16 Å. There is one shorter (2.16 Å) and one longer (2.18 Å) In(1)-O(1) bond length. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(2) bond length is 1.19 Å. The C(1)-O(3) 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 1.41 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 1.57 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(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.45 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(8) atom. The C(5)-C(6) bond length is 1.32 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(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 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 eighth C site, C(8) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(9) atoms. There is one shorter (1.31 Å) and one longer (1.47 Å) C(8)-C(9) bond length. In the ninth C site, C(9) is bonded in a single-bond geometry to two equivalent C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(11), one O(4), and one O(5) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-O(4) bond length is 1.23 Å. The C(10)-O(5) bond length is 1.36 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 1.34 Å. The C(11)-C(16) bond length is 1.34 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.43 Å. The C(13)-H(7) bond length is 0.93 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 1.32 Å. The C(14)-C(17) bond length is 1.57 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 H(8) atom. The C(15)-C(16) bond length is 1.29 Å. The C(15)-H(8) bond length is 0.93 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 H(9) atom. 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(14) and two equivalent C(18) atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) C(17)-C(18) bond length. In the eighteenth C site, C(18) is bonded in a single-bond geometry to two equivalent 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 single-bond geometry to one C(23) and one H(11) atom. The C(19)-C(23) bond length is 1.43 Å. The C(19)-H(11) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(6), and one O(7) atom. The C(20)-C(23) bond length is 1.43 Å. The C(20)-O(6) bond length is 1.44 Å. The C(20)-O(7) bond length is 1.30 Å. In the twenty-first C site, C(23) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(24) atom. The C(23)-C(24) bond length is 1.43 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(13) atom. The C(24)-H(13) bond length is 0.93 Å. There are twelve 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) 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(13) 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(13) is bonded in a single-bond geometry to one C(24) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent In(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pr(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Pr(1) and one C(10) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one In(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Pr(2) and one C(20) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one In(1) and one C(20) atom. In the eighth O site, O(8) is bonded in a tetrahedral geometry to one Pr(2) and three equivalent In(1) atoms. Linkers: 12 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 4 [O][Pr]12([O])([O])O[C]O[In]3O[C]O[Pr]4([O])(O[C]O3)(O[C]O[In](O[C]O1)O[C]O4)O[C]O[In](O[C]=O)O[C]O2. The MOF has largest included sphere 10.27 A, density 0.66 g/cm3, surface area 3338.21 m2/g, accessible volume 1.21 cm3/g

OJAZOP_clean

Nd2Ge3(C3O4)3 crystallizes in the cubic Ia-3 space group. The structure consists of a Nd2Ge3(C3O4)3 framework. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(10), one O(13), one O(14), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Nd(1)-O(10) bond length is 2.52 Å. The Nd(1)-O(13) bond length is 2.37 Å. The Nd(1)-O(14) bond length is 2.73 Å. The Nd(1)-O(5) bond length is 2.45 Å. The Nd(1)-O(6) bond length is 2.40 Å. The Nd(1)-O(7) bond length is 2.39 Å. The Nd(1)-O(8) bond length is 2.37 Å. The Nd(1)-O(9) bond length is 2.40 Å. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(15), one O(5), one O(6), one O(7), and one O(8) atom. The Nd(2)-O(11) bond length is 2.48 Å. The Nd(2)-O(14) bond length is 2.73 Å. The Nd(2)-O(15) bond length is 2.47 Å. The Nd(2)-O(5) bond length is 2.47 Å. The Nd(2)-O(6) bond length is 2.36 Å. The Nd(2)-O(7) bond length is 2.39 Å. The Nd(2)-O(8) bond length is 2.40 Å. In the third Nd site, Nd(3) is bonded in a hexagonal planar geometry to three equivalent O(1) and three equivalent O(4) atoms. All Nd(3)-O(1) bond lengths are 2.55 Å. All Nd(3)-O(4) bond lengths are 2.59 Å. In the fourth Nd site, Nd(4) is bonded in a hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. All Nd(4)-O(2) bond lengths are 2.71 Å. All Nd(4)-O(3) bond lengths are 2.56 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one C(1), one O(1), one O(4), and one O(6) atom to form distorted corner-sharing GeCO3 tetrahedra. The Ge(1)-C(1) bond length is 1.94 Å. The Ge(1)-O(1) bond length is 1.80 Å. The Ge(1)-O(4) bond length is 1.82 Å. The Ge(1)-O(6) bond length is 1.74 Å. In the second Ge site, Ge(2) is bonded to one C(4), one O(1), one O(11), one O(4), and one O(5) atom to form distorted corner-sharing GeCO4 trigonal bipyramids. The Ge(2)-C(4) bond length is 1.96 Å. The Ge(2)-O(1) bond length is 1.81 Å. The Ge(2)-O(11) bond length is 2.32 Å. The Ge(2)-O(4) bond length is 1.80 Å. The Ge(2)-O(5) bond length is 1.77 Å. In the third Ge site, Ge(3) is bonded in a distorted tetrahedral geometry to one C(7), one O(2), one O(3), and one O(7) atom. The Ge(3)-C(7) bond length is 1.92 Å. The Ge(3)-O(2) bond length is 1.77 Å. The Ge(3)-O(3) bond length is 1.81 Å. The Ge(3)-O(7) bond length is 1.74 Å. In the fourth Ge site, Ge(4) is bonded in a 4-coordinate geometry to one C(10), one O(2), one O(3), and one O(8) atom. The Ge(4)-C(10) bond length is 1.91 Å. The Ge(4)-O(2) bond length is 1.81 Å. The Ge(4)-O(3) bond length is 1.79 Å. The Ge(4)-O(8) bond length is 1.72 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Ge(1) and one C(2) atom. The C(1)-C(2) bond length is 1.51 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. The C(2)-C(3) bond length is 1.52 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(10), and one O(9) atom. The C(3)-O(10) bond length is 1.21 Å. The C(3)-O(9) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one Ge(2) and one C(5) atom. The C(4)-C(5) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to one C(5), one O(11), and one O(12) atom. The C(6)-O(11) bond length is 1.31 Å. The C(6)-O(12) bond length is 1.19 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one Ge(3) and one C(8) atom. The C(7)-C(8) bond length is 1.55 Å. In the eighth C site, C(8) is bonded in a water-like geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.48 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(13), and one O(14) atom. The C(9)-O(13) bond length is 1.28 Å. The C(9)-O(14) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one Ge(4) and one C(11) atom. The C(10)-C(11) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. The C(11)-C(12) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(15), and one O(16) atom. The C(12)-O(15) bond length is 1.27 Å. The C(12)-O(16) bond length is 1.22 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Nd(3), one Ge(1), and one Ge(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Nd(4), one Ge(3), and one Ge(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Nd(4), one Ge(3), and one Ge(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Nd(3), one Ge(1), and one Ge(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Nd(2), and one Ge(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nd(1), one Nd(2), and one Ge(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nd(1), one Nd(2), and one Ge(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nd(1), one Nd(2), and one Ge(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Nd(1) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Nd(1) and one C(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Nd(2), one Ge(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(9) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Nd(1), one Nd(2), and one C(9) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Nd(2) and one C(12) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(12) atom. Linkers: 31 [O][Ge]1O[Ge]([O])O[Ge]([O])O[Ge]([O])O[Ge]([O])O[Ge]([O])O1. Metal clusters: 128 [Nd]. The MOF has largest included sphere 4.84 A, density 2.15 g/cm3, surface area 1723.39 m2/g, accessible volume 0.24 cm3/g

FERWAC_clean

FeAg2H4(C4N3)2(C4NH2)2 crystallizes in the trigonal R-3m space group. The structure consists of six C4NH2 clusters inside a FeAg2H4(C4N3)2 framework. In each C4NH2 cluster, there are three inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(2)-C(4) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(4)-C(5) bond length is 1.51 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(3) atoms. Both C(5)-N(3) bond lengths are 1.32 Å. N(3) is bonded in a bent 120 degrees geometry to two equivalent C(5) atoms. H(2) is bonded in a single-bond geometry to one C(2) atom. In the FeAg2H4(C4N3)2 framework, Fe(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. Both Fe(1)-N(2) bond lengths are 2.15 Å. All Fe(1)-N(1) bond lengths are 2.10 Å. Ag(1) is bonded in a linear geometry to two equivalent C(3) atoms. Both Ag(1)-C(3) bond lengths are 2.04 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(2) and one H(1) atom. The C(1)-N(2) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a linear geometry to one Ag(1) and one N(1) atom. The C(3)-N(1) bond length is 1.15 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 3 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 4.92 A, density 1.42 g/cm3, surface area 3463.98 m2/g, accessible volume 0.32 cm3/g

LUSVUS_clean

(CH2)2CdC14N4H14(OF)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules and six CdC14N4H14(OF)2 clusters. In two of the CdC14N4H14(OF)2 clusters, Cd(3) is bonded in a T-shaped geometry to one N(10), one N(12), and one O(5) atom. The Cd(3)-N(10) bond length is 2.29 Å. The Cd(3)-N(12) bond length is 2.22 Å. The Cd(3)-O(5) bond length is 2.33 Å. There are fourteen inequivalent C sites. In the first C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(5), and one O(6) atom. The C(34)-C(35) bond length is 1.53 Å. The C(34)-O(5) bond length is 1.24 Å. The C(34)-O(6) bond length is 1.24 Å. In the second C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(37) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-C(37) bond length is 1.39 Å. In the third C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one F(5) atom. The C(36)-F(5) bond length is 1.34 Å. In the fourth C site, C(37) is bonded in a distorted single-bond geometry to one C(35) and one F(6) atom. The C(37)-F(6) bond length is 1.36 Å. In the fifth C site, C(38) is bonded in a trigonal non-coplanar geometry to one C(39) and three equivalent H(39,40,41) atoms. The C(38)-C(39) bond length is 1.46 Å. All C(38)-H(39,40,41) bond lengths are 0.96 Å. In the sixth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one N(10), and one N(9) atom. The C(39)-N(10) bond length is 1.30 Å. The C(39)-N(9) bond length is 1.34 Å. In the seventh C site, C(40) is bonded in a 3-coordinate geometry to one C(41), one N(10), and one H(42) atom. The C(40)-C(41) bond length is 1.34 Å. The C(40)-N(10) bond length is 1.42 Å. The C(40)-H(42) bond length is 0.93 Å. In the eighth C site, C(41) is bonded in a 3-coordinate geometry to one C(40), one N(9), and one H(43) atom. The C(41)-N(9) bond length is 1.40 Å. The C(41)-H(43) bond length is 0.93 Å. In the ninth C site, C(42) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(44,45) atoms. The C(42)-N(9) bond length is 1.46 Å. Both C(42)-H(44,45) bond lengths are 0.97 Å. In the tenth C site, C(44) is bonded in a trigonal non-coplanar geometry to one C(45); one H(49); and two equivalent H(48,50) atoms. The C(44)-C(45) bond length is 1.48 Å. The C(44)-H(49) bond length is 0.96 Å. Both C(44)-H(48,50) bond lengths are 0.96 Å. In the eleventh C site, C(45) is bonded in a distorted trigonal planar geometry to one C(44), one N(11), and one N(12) atom. The C(45)-N(11) bond length is 1.35 Å. The C(45)-N(12) bond length is 1.34 Å. In the twelfth C site, C(46) is bonded in a 2-coordinate geometry to one N(11) and one H(51) atom. The C(46)-N(11) bond length is 1.39 Å. The C(46)-H(51) bond length is 0.93 Å. In the thirteenth C site, C(47) is bonded in a 3-coordinate geometry to one N(11), one H(52), and one H(53) atom. The C(47)-N(11) bond length is 1.47 Å. The C(47)-H(52) bond length is 0.97 Å. The C(47)-H(53) bond length is 0.97 Å. In the fourteenth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(54) atom. The C(48)-N(12) bond length is 1.36 Å. The C(48)-H(54) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(9) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(42) atom. In the second N site, N(10) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(39), and one C(40) atom. In the third N site, N(11) is bonded in a trigonal planar geometry to one C(45), one C(46), and one C(47) atom. In the fourth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(45), and one C(48) atom. There are ten inequivalent H sites. In the first H site, H(39,40,41) is bonded in a single-bond geometry to one C(38) atom. In the second H site, H(42) is bonded in a single-bond geometry to one C(40) atom. In the third H site, H(43) is bonded in a single-bond geometry to one C(41) atom. In the fourth H site, H(44,45) is bonded in a single-bond geometry to one C(42) atom. In the fifth H site, H(48,50) is bonded in a single-bond geometry to one C(44) atom. In the sixth H site, H(49) is bonded in a single-bond geometry to one C(44) atom. In the seventh H site, H(51) is bonded in a single-bond geometry to one C(46) atom. In the eighth H site, H(52) is bonded in a single-bond geometry to one C(47) atom. In the ninth H site, H(53) is bonded in a single-bond geometry to one C(47) atom. In the tenth H site, H(54) is bonded in a single-bond geometry to one C(48) atom. There are two inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Cd(3) and one C(34) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(34) atom. There are two inequivalent F sites. In the first F site, F(5) is bonded in a single-bond geometry to one C(36) atom. In the second F site, F(6) is bonded in a single-bond geometry to one C(37) atom. In four of the CdC14N4H14(OF)2 clusters, Cd(1) is bonded in a distorted T-shaped geometry to one N(2), one N(4), and one O(1) atom. The Cd(1)-N(2) bond length is 2.32 Å. The Cd(1)-N(4) bond length is 2.25 Å. The Cd(1)-O(1) bond length is 2.28 Å. There are fourteen inequivalent C sites. In the first C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one F(3) atom. The C(15)-C(14) bond length is 1.37 Å. The C(15)-F(3) bond length is 1.36 Å. In the second C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one F(1) atom. The C(19)-C(14) bond length is 1.36 Å. The C(19)-F(1) bond length is 1.36 Å. In the third C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(1,2,3) atoms. The C(1)-C(2) bond length is 1.50 Å. All C(1)-H(1,2,3) bond lengths are 0.96 Å. In the fourth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one N(2) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(2) bond length is 1.34 Å. In the fifth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(4) atom. The C(3)-C(4) bond length is 1.33 Å. The C(3)-N(2) bond length is 1.38 Å. The C(3)-H(4) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a 3-coordinate geometry to one C(3), one N(1), and one H(5) atom. The C(4)-N(1) bond length is 1.39 Å. The C(4)-H(5) bond length is 0.93 Å. In the seventh C site, C(5) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(6,7) atoms. The C(5)-N(1) bond length is 1.46 Å. Both C(5)-H(6,7) bond lengths are 0.97 Å. In the eighth C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(8), one H(10), one H(11), and one H(12) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-H(10) bond length is 0.96 Å. The C(7)-H(11) bond length is 0.96 Å. The C(7)-H(12) bond length is 0.96 Å. In the ninth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(3), and one N(4) atom. The C(8)-N(3) bond length is 1.36 Å. The C(8)-N(4) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(15,16) atoms. The C(10)-N(3) bond length is 1.46 Å. Both C(10)-H(15,16) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(3), and one H(17) 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(17) 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(11), one N(4), and one H(18) atom. The C(12)-N(4) bond length is 1.38 Å. The C(12)-H(18) 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(14), one O(1), and one O(2) atom. The C(13)-C(14) bond length is 1.52 Å. The C(13)-O(1) bond length is 1.23 Å. The C(13)-O(2) bond length is 1.23 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(19) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(12), and one C(8) atom. There are ten inequivalent H sites. In the first H site, H(1,2,3) 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(3) 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(6,7) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(15,16) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(18) 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 distorted bent 120 degrees geometry to one Cd(1) and one C(13) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent F sites. In the first F site, F(3) is bonded in a single-bond geometry to one C(15) atom. In the second F site, F(1) is bonded in a single-bond geometry to one C(19) atom. Linkers: 3 [O]C(=O)c1c(F)c(F)c(C([O])=O)c(F)c1F ,6 Cc1nccn1CCCCn1ccnc1C. Metal clusters: 6 O=[C]O[Cd]. The MOF has largest included sphere 4.22 A, density 1.27 g/cm3, surface area 4724.96 m2/g, accessible volume 0.41 cm3/g

PEWLUA_clean

Cu3C25H10(NO4)3CH(HC2N)3C4N3H is Indium-derived structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules; sixteen 1,4-dimethyl-1h-1,2,3-triazole molecules; sixteen 1-methyl-4-prop-1-en-2-yltriazole molecules; and two Cu3C25H10(NO4)3 clusters. In each Cu3C25H10(NO4)3 cluster, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(11), one O(4), and one O(5) atom. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(11) bond length is 1.96 Å. The Cu(1)-O(4) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(12), one O(2), one O(3), and one O(6) atom. The Cu(2)-O(12) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 1.96 Å. The Cu(2)-O(3) bond length is 1.95 Å. The Cu(2)-O(6) bond length is 1.96 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(10) and two equivalent O(8) atoms. Both Cu(3)-O(10) bond lengths are 1.96 Å. Both Cu(3)-O(8) bond lengths are 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(7) and two equivalent O(9) atoms. Both Cu(4)-O(7) bond lengths are 1.95 Å. Both Cu(4)-O(9) bond lengths are 1.97 Å. There are twenty-five 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 1.51 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 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 1.39 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 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(6) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(6) 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), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(36), one C(5), and one C(7) atom. The C(6)-C(36) bond length is 1.51 Å. The C(6)-C(7) bond length is 1.38 Å. In the seventh 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)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(17) atom. The C(8)-C(17) bond length is 1.45 Å. In the ninth C site, C(16) is bonded in a 3-coordinate geometry to one C(17), one N(6), and one H(8) atom. The C(16)-C(17) bond length is 1.35 Å. The C(16)-N(6) bond length is 1.35 Å. The C(16)-H(8) bond length is 0.95 Å. In the tenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(8), and one N(4) atom. The C(17)-N(4) bond length is 1.35 Å. In the eleventh C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(10) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-H(10) bond length is 0.95 Å. In the twelfth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(26) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(26) bond length is 1.48 Å. In the thirteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(11) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(11) bond length is 0.95 Å. In the fourteenth 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 1.39 Å. The C(24)-C(35) bond length is 1.52 Å. In the fifteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(12) atom. The C(25)-H(12) bond length is 0.95 Å. In the sixteenth C site, C(26) is bonded in a bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(26)-O(11) bond length is 1.26 Å. The C(26)-O(12) bond length is 1.26 Å. In the seventeenth C site, C(27) is bonded in a distorted single-bond geometry to one C(28), one C(32), and one H(13) atom. The C(27)-C(28) bond length is 1.40 Å. The C(27)-C(32) bond length is 1.39 Å. The C(27)-H(13) bond length is 0.95 Å. In the eighteenth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(33) bond length is 1.49 Å. In the nineteenth C site, C(36) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(36)-O(3) bond length is 1.24 Å. The C(36)-O(4) bond length is 1.27 Å. In the twentieth C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(14) atom. The C(29)-H(14) bond length is 0.95 Å. In the twenty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(15) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(15) bond length is 0.95 Å. In the twenty-second C site, C(32) is bonded in a trigonal planar geometry to one C(27), one C(31), and one C(34) atom. The C(32)-C(34) bond length is 1.49 Å. In the twenty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(28), one O(5), and one O(6) atom. The C(33)-O(5) bond length is 1.25 Å. The C(33)-O(6) bond length is 1.26 Å. In the twenty-fourth C site, C(34) is bonded in a bent 120 degrees geometry to one C(32), one O(7), and one O(8) atom. The C(34)-O(7) bond length is 1.26 Å. The C(34)-O(8) bond length is 1.26 Å. In the twenty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(10), and one O(9) atom. The C(35)-O(10) bond length is 1.24 Å. The C(35)-O(9) bond length is 1.25 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded in a single-bond geometry to one C(17) and one N(5) atom. The N(4)-N(5) bond length is 1.36 Å. In the second N site, N(5) is bonded in a distorted water-like geometry to one N(4) and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the third N site, N(6) is bonded in a distorted bent 120 degrees geometry to one C(16), one C(4), and one N(5) atom. There are ten 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(8) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(31) atom. There are twelve 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(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 bent 120 degrees geometry to one Cu(2) and one C(36) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(36) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(33) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(33) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(34) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(34) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cu(4) and one C(35) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Cu(3) and one C(35) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(26) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(2) and one C(26) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-n2cc(-c3cc(-c4cn(-c5cc(C([O])=O)cc(C([O])=O)c5)nn4)cc(-c4cn(-c5cc(C([O])=O)cc(C([O])=O)c5)nn4)c3)nn2)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 17.77 A, density 0.59 g/cm3, surface area 3953.17 m2/g, accessible volume 1.29 cm3/g

ECAHOH_clean

CuC14H8(NO2)2(CH3)2(CH)2 crystallizes in the trigonal R-3 space group. The structure consists of eighteen 02329_fluka molecules and eighteen 02329_fluka molecules inside a CuC14H8(NO2)2 framework. In the CuC14H8(NO2)2 framework, Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. Both Cu(1)-N(1) bond lengths are 2.36 Å. Both Cu(1)-O(1) bond lengths are 1.99 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are seven inequivalent C sites. In the first C site, C(8) is bonded in a 3-coordinate geometry to one C(9), one N(1), and one H(7) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-N(1) bond length is 1.33 Å. The C(8)-H(7) bond length is 0.93 Å. In the second C site, C(9) is bonded in a single-bond geometry to one C(5), one C(8), and one H(8) atom. The C(9)-C(5) bond length is 1.38 Å. The C(9)-H(8) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one O(1) atom. The C(2)-O(1) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(5) and one O(2) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-O(2) bond length is 1.27 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. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(7), and one C(8) atom. There are four 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(8) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. There are two 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(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. Linkers: 6 CC(=O)[CH]C(=O)c1ccncc1. Metal clusters: 3 [Cu]. The MOF has largest included sphere 6.87 A, density 1.22 g/cm3, surface area 4881.85 m2/g, accessible volume 0.34 cm3/g

SOYFUJ_clean

AgC7N5H6CH crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 02329_fluka molecules inside a AgC7N5H6 framework. In the AgC7N5H6 framework, Ag(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. The Ag(1)-N(1) bond length is 2.19 Å. The Ag(1)-N(2) bond length is 2.30 Å. The Ag(1)-N(5) bond length is 2.29 Å. There are seven 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 H(1) atom. The C(1)-N(1) bond length is 1.32 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(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(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 distorted bent 120 degrees geometry to one C(4), one N(4), and one H(3) atom. The C(3)-C(4) bond length is 1.48 Å. The C(3)-N(4) bond length is 1.26 Å. The C(3)-H(3) 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 1.37 Å. The C(4)-C(8) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6) atom. The C(7)-N(5) bond length is 1.35 Å. The C(7)-H(6) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(5), and one H(7) atom. The C(8)-N(5) bond length is 1.34 Å. The C(8)-H(7) bond length is 0.93 Å. There are five 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 1.39 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(1), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(1), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one C(3) and one N(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(1), one C(7), and one C(8) atom. 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(5) 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. Linkers: 16 C(=N/n1cnnc1)\c1cccnc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 4.61 A, density 1.47 g/cm3, surface area 3679.39 m2/g, accessible volume 0.31 cm3/g

QUDGED_clean

Zn2C23H11(NO2)4CH crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Zn2C23H11(NO2)4 framework. In the Zn2C23H11(NO2)4 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one O(6), and one O(7) atom. The Zn(1)-N(1) bond length is 2.16 Å. The Zn(1)-N(2) bond length is 2.06 Å. The Zn(1)-O(6) bond length is 2.02 Å. The Zn(1)-O(7) bond length is 2.14 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one N(3), one N(4), one O(1), and one O(4) atom. The Zn(2)-N(3) bond length is 2.00 Å. The Zn(2)-N(4) bond length is 2.09 Å. The Zn(2)-O(1) bond length is 1.94 Å. The Zn(2)-O(4) bond length is 2.04 Å. There are twenty-three inequivalent C sites. In the first C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(10) 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)-H(10) bond length is 0.95 Å. In the second C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(11) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(11) bond length is 0.95 Å. In the third 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 1.50 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(4), and one H(12) atom. The C(20)-N(4) bond length is 1.39 Å. The C(20)-H(12) bond length is 0.95 Å. In the fifth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(21)-C(2) bond length is 1.62 Å. The C(21)-O(1) bond length is 1.46 Å. The C(21)-O(2) bond length is 1.08 Å. In the sixth C site, C(22) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(22)-C(9) bond length is 1.57 Å. The C(22)-O(3) bond length is 1.12 Å. The C(22)-O(4) bond length is 1.31 Å. In the seventh C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(23)-C(12) bond length is 1.59 Å. The C(23)-O(5) bond length is 1.18 Å. The C(23)-O(6) bond length is 1.23 Å. In the eighth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(19), 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 1.17 Å. In the ninth 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 1.39 Å. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the tenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(3) atom. The C(2)-C(3) bond length is 1.39 Å. In the eleventh 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 0.95 Å. In the twelfth C site, C(5) is bonded in a distorted single-bond geometry to one N(1) atom. The C(5)-N(1) bond length is 1.39 Å. In the thirteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one N(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(2) bond length is 1.39 Å. In the fourteenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(4) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.95 Å. In the fifteenth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one H(5) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(5) bond length is 0.95 Å. In the sixteenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(22), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. In the seventeenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(6) atom. The C(10)-N(2) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.95 Å. In the eighteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(3) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.95 Å. In the nineteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(23) atom. The C(12)-C(13) bond length is 1.39 Å. In the twentieth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(8) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(8) bond length is 0.95 Å. In the twenty-first C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one H(9) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(9) 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(14) and one N(3) atom. The C(15)-N(3) bond length is 1.39 Å. In the twenty-third C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one N(4) atom. The C(16)-N(4) bond length is 1.39 Å. There are four 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(2) is bonded in a trigonal planar geometry to one Zn(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 Zn(2), one C(11), and one C(15) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(2), one C(16), and one C(20) atom. There are eleven 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(3) 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(10) 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(13) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(20) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(2) and one C(21) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(21) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(22) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(22) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(23) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(23) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(1) and one C(24) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(24) atom. Linkers: 16 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cn2)nc1. Metal clusters: 16 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 9.12 A, density 0.60 g/cm3, surface area 4365.47 m2/g, accessible volume 1.15 cm3/g

CAXZOS_clean

CoC21H14(NO2)2CoC24H16(NO2)2C3H2 is Indium-derived structured and crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules; eight CoC21H14(NO2)2 clusters; and sixteen CoC24H16(NO2)2 clusters. In each CoC21H14(NO2)2 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted octahedral geometry to one N(2), one N(6), one O(13), one O(3), one O(7), and one O(9) atom. The Co(1)-N(2) bond length is 1.95 Å. The Co(1)-N(6) bond length is 2.06 Å. The Co(1)-O(13) bond length is 2.29 Å. The Co(1)-O(3) bond length is 2.22 Å. The Co(1)-O(7) bond length is 2.08 Å. The Co(1)-O(9) bond length is 2.03 Å. In the second Co site, Co(3) is bonded in a 6-coordinate geometry to one N(3), one N(7), one O(1), one O(11), one O(15), and one O(16) atom. The Co(3)-N(3) bond length is 2.08 Å. The Co(3)-N(7) bond length is 2.13 Å. The Co(3)-O(1) bond length is 2.32 Å. The Co(3)-O(11) bond length is 2.06 Å. The Co(3)-O(15) bond length is 2.06 Å. The Co(3)-O(16) bond length is 2.19 Å. There are forty-two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(33), and one C(44) atom. The C(1)-C(2) bond length is 1.55 Å. The C(1)-C(33) bond length is 1.38 Å. The C(1)-C(44) bond length is 1.39 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(11) atom. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(11) bond length is 1.16 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(13), one C(34), and one C(62) atom. The C(4)-C(13) bond length is 1.40 Å. The C(4)-C(34) bond length is 1.43 Å. The C(4)-C(62) bond length is 1.36 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(76), and one C(88) atom. The C(5)-C(10) bond length is 1.47 Å. The C(5)-C(76) bond length is 1.43 Å. The C(5)-C(88) bond length is 1.31 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(52), one C(73), and one H(1) atom. The C(6)-C(52) bond length is 1.44 Å. The C(6)-C(73) bond length is 1.34 Å. The C(6)-H(1) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(7) atom. The C(10)-O(3) bond length is 1.24 Å. The C(10)-O(7) bond length is 1.38 Å. In the seventh C site, C(13) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(13)-H(3) bond length is 0.95 Å. In the eighth C site, C(19) is bonded in a trigonal planar geometry to one C(24), one C(36), and one C(55) atom. The C(19)-C(24) bond length is 1.46 Å. The C(19)-C(36) bond length is 1.37 Å. The C(19)-C(55) bond length is 1.51 Å. In the ninth C site, C(24) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(24)-H(8) bond length is 0.95 Å. In the tenth C site, C(28) is bonded in a distorted single-bond geometry to one C(54), one C(73), and one H(10) atom. The C(28)-C(54) bond length is 1.31 Å. The C(28)-C(73) bond length is 1.38 Å. The C(28)-H(10) bond length is 0.95 Å. In the eleventh C site, C(31) is bonded in a single-bond geometry to one C(41) and one H(13) atom. The C(31)-C(41) bond length is 1.38 Å. The C(31)-H(13) bond length is 0.95 Å. In the twelfth C site, C(33) is bonded in a distorted single-bond geometry to one C(1), one C(72), and one H(14) atom. The C(33)-C(72) bond length is 1.46 Å. The C(33)-H(14) bond length is 0.95 Å. In the thirteenth C site, C(34) is bonded in a bent 120 degrees geometry to one C(4), one O(13), and one O(9) atom. The C(34)-O(13) bond length is 1.27 Å. The C(34)-O(9) bond length is 1.31 Å. In the fourteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(19), one C(57), and one H(16) atom. The C(36)-C(57) bond length is 1.43 Å. The C(36)-H(16) bond length is 0.95 Å. In the fifteenth C site, C(37) is bonded in a trigonal planar geometry to one C(83), one C(87), and one C(93) atom. The C(37)-C(83) bond length is 1.30 Å. The C(37)-C(87) bond length is 1.48 Å. The C(37)-C(93) bond length is 1.43 Å. In the sixteenth C site, C(41) is bonded in a trigonal planar geometry to one C(31), one C(70), and one C(73) atom. The C(41)-C(70) bond length is 1.31 Å. The C(41)-C(73) bond length is 1.56 Å. In the seventeenth C site, C(42) is bonded in a distorted single-bond geometry to one C(55) and one H(18,61) atom. The C(42)-C(55) bond length is 1.39 Å. The C(42)-H(18,61) bond length is 0.95 Å. In the eighteenth C site, C(43) is bonded in a 2-coordinate geometry to one N(2) and one H(19) atom. The C(43)-N(2) bond length is 1.41 Å. The C(43)-H(19) bond length is 0.95 Å. In the nineteenth C site, C(44) is bonded in a distorted single-bond geometry to one C(1) and one H(20) atom. The C(44)-H(20) bond length is 0.95 Å. In the twentieth C site, C(46) is bonded in a single-bond geometry to one C(94) and one H(22) atom. The C(46)-C(94) bond length is 1.38 Å. The C(46)-H(22) bond length is 0.95 Å. In the twenty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(94) and one H(26) atom. The C(51)-C(94) bond length is 1.35 Å. The C(51)-H(26) bond length is 0.95 Å. In the twenty-second C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(3), and one H(27) atom. The C(52)-N(3) bond length is 1.39 Å. The C(52)-H(27) bond length is 0.95 Å. In the twenty-third C site, C(54) is bonded in a distorted trigonal planar geometry to one C(28), one N(3), and one H(29) atom. The C(54)-N(3) bond length is 1.33 Å. The C(54)-H(29) bond length is 0.95 Å. In the twenty-fourth C site, C(55) is bonded in a trigonal planar geometry to one C(19), one C(42), and one C(90) atom. The C(55)-C(90) bond length is 1.46 Å. In the twenty-fifth C site, C(57) is bonded in a 3-coordinate geometry to one C(36), one N(6), and one H(31) atom. The C(57)-N(6) bond length is 1.42 Å. The C(57)-H(31) bond length is 0.95 Å. In the twenty-sixth C site, C(62) is bonded in a distorted single-bond geometry to one C(4) and one H(34) atom. The C(62)-H(34) bond length is 0.95 Å. In the twenty-seventh C site, C(63) is bonded in a distorted single-bond geometry to one C(87) and one H(35) atom. The C(63)-C(87) bond length is 1.43 Å. The C(63)-H(35) bond length is 0.95 Å. In the twenty-eighth C site, C(70) is bonded in a single-bond geometry to one C(41) and one H(42) atom. The C(70)-H(42) bond length is 0.95 Å. In the twenty-ninth C site, C(72) is bonded in a distorted trigonal planar geometry to one C(33), one C(87), and one H(44) atom. The C(72)-C(87) bond length is 1.34 Å. The C(72)-H(44) bond length is 0.95 Å. In the thirtieth C site, C(73) is bonded in a trigonal planar geometry to one C(28), one C(41), and one C(6) atom. In the thirty-first C site, C(76) is bonded in a distorted single-bond geometry to one C(5) and one H(47) atom. The C(76)-H(47) bond length is 0.95 Å. In the thirty-second C site, C(78) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(49) atom. The C(78)-N(7) bond length is 1.29 Å. The C(78)-H(49) bond length is 0.95 Å. In the thirty-third C site, C(80) is bonded in a distorted bent 120 degrees geometry to one C(83), one N(2), and one H(52) atom. The C(80)-C(83) bond length is 1.38 Å. The C(80)-N(2) bond length is 1.42 Å. The C(80)-H(52) bond length is 0.95 Å. In the thirty-fourth C site, C(83) is bonded in a distorted trigonal planar geometry to one C(37), one C(80), and one H(55) atom. The C(83)-H(55) bond length is 0.95 Å. In the thirty-fifth C site, C(87) is bonded in a trigonal planar geometry to one C(37), one C(63), and one C(72) atom. In the thirty-sixth C site, C(88) is bonded in a distorted single-bond geometry to one C(5) and one H(59) atom. The C(88)-H(59) bond length is 0.95 Å. In the thirty-seventh C site, C(90) is bonded in a single-bond geometry to one C(55) and one H(18,61) atom. The C(90)-H(18,61) bond length is 0.95 Å. In the thirty-eighth C site, C(92) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(63) atom. The C(92)-N(6) bond length is 1.35 Å. The C(92)-H(63) bond length is 0.95 Å. In the thirty-ninth C site, C(93) is bonded in a distorted single-bond geometry to one C(37) and one H(64) atom. The C(93)-H(64) bond length is 0.95 Å. In the fortieth C site, C(94) is bonded in a trigonal planar geometry to one C(46), one C(51), and one C(95) atom. The C(94)-C(95) bond length is 1.59 Å. In the forty-first C site, C(95) is bonded in a bent 120 degrees geometry to one C(94), one O(15), and one O(16) atom. The C(95)-O(15) bond length is 1.17 Å. The C(95)-O(16) bond length is 1.23 Å. In the forty-second C site, C(96) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(50) atom. The C(96)-N(7) bond length is 1.30 Å. The C(96)-H(50) bond length is 1.01 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(43), and one C(80) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Co(3), one C(52), and one C(54) atom. In the third N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(57), and one C(92) atom. In the fourth N site, N(7) is bonded in a trigonal planar geometry to one Co(3), one C(78), and one C(96) atom. There are twenty-seven inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(1) 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(24) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(28) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(33) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(36) atom. In the eighth H site, H(18,61) is bonded in a single-bond geometry to one C(42) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(43) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(44) atom. In the eleventh H site, H(22) is bonded in a single-bond geometry to one C(46) atom. In the twelfth H site, H(26) is bonded in a single-bond geometry to one C(51) atom. In the thirteenth H site, H(27) is bonded in a single-bond geometry to one C(52) atom. In the fourteenth H site, H(29) is bonded in a single-bond geometry to one C(54) atom. In the fifteenth H site, H(31) is bonded in a single-bond geometry to one C(57) atom. In the sixteenth H site, H(34) is bonded in a single-bond geometry to one C(62) atom. In the seventeenth H site, H(35) is bonded in a single-bond geometry to one C(63) atom. In the eighteenth H site, H(44) is bonded in a single-bond geometry to one C(72) atom. In the nineteenth H site, H(47) is bonded in a single-bond geometry to one C(76) atom. In the twentieth H site, H(42) is bonded in a single-bond geometry to one C(70) atom. In the twenty-first H site, H(49) is bonded in a single-bond geometry to one C(78) atom. In the twenty-second H site, H(50) is bonded in a single-bond geometry to one C(96) atom. In the twenty-third H site, H(52) is bonded in a single-bond geometry to one C(80) atom. In the twenty-fourth H site, H(55) is bonded in a single-bond geometry to one C(83) atom. In the twenty-fifth H site, H(59) is bonded in a single-bond geometry to one C(88) atom. In the twenty-sixth H site, H(63) is bonded in a single-bond geometry to one C(92) atom. In the twenty-seventh H site, H(64) is bonded in a single-bond geometry to one C(93) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Co(3) and one C(2) atom. In the second O site, O(3) is bonded in a distorted L-shaped geometry to one Co(1) and one C(10) atom. In the third O site, O(7) is bonded in an L-shaped geometry to one Co(1) and one C(10) atom. In the fourth O site, O(9) is bonded in an L-shaped geometry to one Co(1) and one C(34) atom. In the fifth O site, O(11) is bonded in a distorted L-shaped geometry to one Co(3) and one C(2) atom. In the sixth O site, O(13) is bonded in a distorted L-shaped geometry to one Co(1) and one C(34) atom. In the seventh O site, O(15) is bonded in an L-shaped geometry to one Co(3) and one C(95) atom. In the eighth O site, O(16) is bonded in an L-shaped geometry to one Co(3) and one C(95) atom. In each CoC24H16(NO2)2 cluster, Co(2) is bonded in a 6-coordinate geometry to one N(4), one N(5), one O(10), one O(14), one O(4), and one O(6) atom. The Co(2)-N(4) bond length is 1.98 Å. The Co(2)-N(5) bond length is 2.05 Å. The Co(2)-O(10) bond length is 2.03 Å. The Co(2)-O(14) bond length is 2.35 Å. The Co(2)-O(4) bond length is 2.27 Å. The Co(2)-O(6) bond length is 2.00 Å. There are twenty-four inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(10), and one O(4) atom. The C(3)-C(15) bond length is 1.39 Å. The C(3)-O(10) bond length is 1.38 Å. The C(3)-O(4) bond length is 1.27 Å. In the second C site, C(14) is bonded in a trigonal planar geometry to one C(25), one C(49), and one C(61) atom. The C(14)-C(25) bond length is 1.43 Å. The C(14)-C(49) bond length is 1.41 Å. The C(14)-C(61) bond length is 1.38 Å. In the third C site, C(15) is bonded in a trigonal planar geometry to one C(3), one C(47), and one C(64) atom. The C(15)-C(47) bond length is 1.42 Å. The C(15)-C(64) bond length is 1.39 Å. In the fourth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(23)-N(4) bond length is 1.37 Å. The C(23)-H(7) bond length is 0.95 Å. In the fifth C site, C(25) is bonded in a single-bond geometry to one C(14) and one H(9) atom. The C(25)-H(9) bond length is 0.95 Å. In the sixth C site, C(26) is bonded in a trigonal planar geometry to one C(38), one C(81), and one C(82) atom. The C(26)-C(38) bond length is 1.55 Å. The C(26)-C(81) bond length is 1.32 Å. The C(26)-C(82) bond length is 1.35 Å. In the seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(58) and one H(11) atom. The C(29)-C(58) bond length is 1.46 Å. The C(29)-H(11) bond length is 0.95 Å. In the eighth C site, C(32) is bonded in a trigonal planar geometry to one C(45), one C(58), and one C(59) atom. The C(32)-C(45) bond length is 1.37 Å. The C(32)-C(58) bond length is 1.45 Å. The C(32)-C(59) bond length is 1.49 Å. In the ninth C site, C(35) is bonded in a 3-coordinate geometry to one C(56), one N(5), and one H(15) atom. The C(35)-C(56) bond length is 1.42 Å. The C(35)-N(5) bond length is 1.39 Å. The C(35)-H(15) bond length is 0.95 Å. In the tenth C site, C(38) is bonded in a trigonal planar geometry to one C(26), one C(71), and one C(77) atom. The C(38)-C(71) bond length is 1.31 Å. The C(38)-C(77) bond length is 1.39 Å. In the eleventh C site, C(45) is bonded in a distorted single-bond geometry to one C(32) and one H(21) atom. The C(45)-H(21) bond length is 0.95 Å. In the twelfth C site, C(47) is bonded in a distorted single-bond geometry to one C(15), one C(77), and one H(23) atom. The C(47)-C(77) bond length is 1.35 Å. The C(47)-H(23) bond length is 0.95 Å. In the thirteenth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(24) atom. The C(48)-N(4) bond length is 1.36 Å. The C(48)-H(24) bond length is 0.95 Å. In the fourteenth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(14), and one O(6) atom. The C(49)-O(14) bond length is 1.30 Å. The C(49)-O(6) bond length is 1.36 Å. In the fifteenth C site, C(56) is bonded in a distorted single-bond geometry to one C(35), one C(58), and one H(30) atom. The C(56)-C(58) bond length is 1.41 Å. The C(56)-H(30) bond length is 0.95 Å. In the sixteenth C site, C(58) is bonded in a trigonal planar geometry to one C(29), one C(32), and one C(56) atom. In the seventeenth C site, C(59) is bonded in a single-bond geometry to one C(32) and one H(32) atom. The C(59)-H(32) bond length is 0.95 Å. In the eighteenth C site, C(61) is bonded in a distorted single-bond geometry to one C(14) and one H(33) atom. The C(61)-H(33) bond length is 0.95 Å. In the nineteenth C site, C(64) is bonded in a distorted single-bond geometry to one C(15) and one H(36) atom. The C(64)-H(36) bond length is 0.95 Å. In the twentieth C site, C(71) is bonded in a distorted single-bond geometry to one C(38) and one H(43) atom. The C(71)-H(43) bond length is 0.95 Å. In the twenty-first C site, C(75) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(46) atom. The C(75)-N(5) bond length is 1.29 Å. The C(75)-H(46) bond length is 0.95 Å. In the twenty-second C site, C(77) is bonded in a distorted single-bond geometry to one C(38), one C(47), and one H(48) atom. The C(77)-H(48) bond length is 0.95 Å. In the twenty-third C site, C(81) is bonded in a single-bond geometry to one C(26) and one H(53) atom. The C(81)-H(53) bond length is 0.95 Å. In the twenty-fourth C site, C(82) is bonded in a distorted single-bond geometry to one C(26) and one H(54) atom. The C(82)-H(54) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(23), and one C(48) atom. In the second N site, N(5) is bonded in a trigonal planar geometry to one Co(2), one C(35), and one C(75) atom. There are sixteen inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the second H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(29) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(35) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one C(45) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(47) atom. In the seventh H site, H(24) is bonded in a single-bond geometry to one C(48) atom. In the eighth H site, H(30) is bonded in a single-bond geometry to one C(56) atom. In the ninth H site, H(33) is bonded in a single-bond geometry to one C(61) atom. In the tenth H site, H(32) is bonded in a single-bond geometry to one C(59) atom. In the eleventh H site, H(36) is bonded in a single-bond geometry to one C(64) atom. In the twelfth H site, H(43) is bonded in a single-bond geometry to one C(71) atom. In the thirteenth H site, H(46) is bonded in a single-bond geometry to one C(75) atom. In the fourteenth H site, H(48) is bonded in a single-bond geometry to one C(77) atom. In the fifteenth H site, H(53) is bonded in a single-bond geometry to one C(81) atom. In the sixteenth H site, H(54) is bonded in a single-bond geometry to one C(82) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Co(2) and one C(3) atom. In the second O site, O(6) is bonded in an L-shaped geometry to one Co(2) and one C(49) atom. In the third O site, O(10) is bonded in an L-shaped geometry to one Co(2) and one C(3) atom. In the fourth O site, O(14) is bonded in a distorted L-shaped geometry to one Co(2) and one C(49) atom. Linkers: 32 [O]C(=O)c1ccc(-c2ccncc2)cc1. Metal clusters: 16 [C]1O[Co]2(O1)O[C]O2. The MOF has largest included sphere 9.22 A, density 0.93 g/cm3, surface area 4739.51 m2/g, accessible volume 0.49 cm3/g

DUWROE_clean

Mg4P3H6(C2O7)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(13), one O(7), one O(9), and two equivalent O(11) atoms to form MgO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra and an edgeedge with one Mg(1)O6 octahedra. The Mg(1)-O(1) bond length is 1.99 Å. The Mg(1)-O(13) bond length is 2.08 Å. The Mg(1)-O(7) bond length is 2.16 Å. The Mg(1)-O(9) bond length is 2.06 Å. There is one shorter (2.10 Å) and one longer (2.14 Å) Mg(1)-O(11) bond length. In the second Mg site, Mg(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(5), and one O(8) atom to form MgO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra and a cornercorner with one P(2)O4 tetrahedra. The Mg(2)-O(10) bond length is 2.17 Å. The Mg(2)-O(12) bond length is 2.15 Å. The Mg(2)-O(14) bond length is 2.10 Å. The Mg(2)-O(2) bond length is 2.01 Å. The Mg(2)-O(5) bond length is 1.99 Å. The Mg(2)-O(8) bond length is 2.11 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 O(7) and one O(8) atom. The C(1)-O(7) bond length is 1.27 Å. The C(1)-O(8) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(2)-O(10) bond length is 1.24 Å. The C(2)-O(9) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(3)-O(11) bond length is 1.26 Å. The C(3)-O(12) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(4)-O(13) bond length is 1.25 Å. The C(4)-O(14) bond length is 1.24 Å. There are two 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 Mg(1)O6 octahedra and a cornercorner with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(2) bond length is 1.48 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.58 Å. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 35°. Both P(2)-O(5) bond lengths are 1.46 Å. Both P(2)-O(6) bond lengths are 1.56 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.82 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one P(2) and one H(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(4) atom. Linkers: 16 [O]C(=O)C([O])=O. Metal clusters: 16 [Mg]. The MOF has largest included sphere 4.36 A, density 1.36 g/cm3, surface area 3661.23 m2/g, accessible volume 0.36 cm3/g

KEJQAR01_clean

Al3(PO4)4 crystallizes in the cubic I-43m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(1)-O(3) bond lengths are 1.74 Å. In the second Al site, Al(2) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(2)-O(1) bond lengths are 1.84 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 Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(1) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 18 [Al]. RCSR code: nju. The MOF has largest included sphere 10.47 A, density 0.97 g/cm3, surface area 3439.26 m2/g, accessible volume 0.67 cm3/g

WEYQAU01_clean

Mn(C3O2)3 crystallizes in the orthorhombic Pbca space group. Mn(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 Mn(1)-O(1) bond length is 2.23 Å. The Mn(1)-O(2) bond length is 2.28 Å. The Mn(1)-O(3) bond length is 2.19 Å. The Mn(1)-O(4) bond length is 2.34 Å. The Mn(1)-O(5) bond length is 2.13 Å. The Mn(1)-O(6) bond length is 2.15 Å. There are nine 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 1.39 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(5) atom. The C(3)-C(5) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), 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 1.50 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. 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 1.25 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.26 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Mn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Mn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(9) atom. Linkers: 8 [O]C(=O)c1[c]c(C([O])=O)[c]c(C([O])=O)[c]1. Metal clusters: 4 [C]1O[Mn]23(O1)(O[C]O2)O[C]O[Mn]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pyr. The MOF has largest included sphere 4.52 A, density 1.14 g/cm3, surface area 3764.93 m2/g, accessible volume 0.54 cm3/g

NOHHID_clean

CuC10N3H5O4 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one N(2), one O(1), one O(11), one O(5), and one O(6) atom. The Cu(1)-N(2) bond length is 2.15 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(11) bond length is 2.02 Å. The Cu(1)-O(5) bond length is 1.94 Å. The Cu(1)-O(6) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one N(10), one O(14), one O(4), one O(7), and one O(8) atom. The Cu(2)-N(10) bond length is 2.17 Å. The Cu(2)-O(14) bond length is 1.98 Å. The Cu(2)-O(4) bond length is 1.93 Å. The Cu(2)-O(7) bond length is 1.98 Å. The Cu(2)-O(8) bond length is 1.93 Å. In the third Cu site, Cu(3) is bonded in a T-shaped geometry to one N(6), one O(10), and one O(2) atom. The Cu(3)-N(6) bond length is 2.08 Å. The Cu(3)-O(10) bond length is 1.93 Å. The Cu(3)-O(2) bond length is 1.91 Å. In the fourth Cu site, Cu(4) is bonded in a distorted T-shaped geometry to one N(4), one O(3), and one O(9) atom. The Cu(4)-N(4) bond length is 2.01 Å. The Cu(4)-O(3) bond length is 1.93 Å. The Cu(4)-O(9) bond length is 1.93 Å. There are forty inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(1) atom. The C(1)-C(12) bond length is 1.40 Å. The C(1)-C(4) bond length is 1.38 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), one C(7), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) 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 trigonal planar geometry to one C(2), one C(8), and one N(5) atom. The C(3)-C(8) bond length is 1.39 Å. The C(3)-N(5) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one C(11), and one N(3) atom. The C(4)-C(11) bond length is 1.39 Å. The C(4)-N(3) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(3) atom. The C(5)-N(3) 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(21), one O(6), and one O(8) atom. The C(6)-C(21) bond length is 1.49 Å. The C(6)-O(6) bond length is 1.26 Å. The C(6)-O(8) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(26) atom. The C(7)-C(15) bond length is 1.38 Å. The C(7)-C(26) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(33), and one H(4) atom. The C(8)-C(33) bond length is 1.39 Å. 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(34), one C(37), and one H(5) atom. The C(9)-C(34) bond length is 1.38 Å. The C(9)-C(37) bond length is 1.36 Å. The C(9)-H(5) 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(12), one O(15), and one O(2) atom. The C(10)-C(12) bond length is 1.51 Å. The C(10)-O(15) bond length is 1.23 Å. The C(10)-O(2) bond length is 1.28 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(21), one C(4), and one H(6) atom. The C(11)-C(21) bond length is 1.39 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(20) atom. The C(12)-C(20) bond length is 1.36 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(22) and one H(7) atom. The C(13)-C(22) bond length is 1.38 Å. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one N(7) atom. The C(14)-N(7) bond length is 1.43 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(33), one C(7), and one H(8) atom. The C(15)-C(33) bond length is 1.38 Å. 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(28), one C(37), and one H(9) atom. The C(16)-C(28) bond length is 1.40 Å. The C(16)-C(37) bond length is 1.40 Å. The C(16)-H(9) 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(33), one O(11), and one O(4) atom. The C(17)-C(33) bond length is 1.51 Å. The C(17)-O(11) bond length is 1.25 Å. The C(17)-O(4) 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(22), one O(10), and one O(13) atom. The C(18)-C(22) bond length is 1.52 Å. The C(18)-O(10) bond length is 1.27 Å. The C(18)-O(13) bond length is 1.21 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(10) atom. The C(19)-N(10) bond length is 1.35 Å. The C(19)-H(10) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(21), and one H(11) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(11) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(11), one C(20), and one C(6) atom. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(13), one C(18), and one C(32) atom. The C(22)-C(32) bond length is 1.38 Å. In the twenty-third C site, C(23) is bonded in a 2-coordinate geometry to one N(5) and one H(12) atom. The C(23)-N(5) bond length is 1.34 Å. The C(23)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one C(29), one N(6), and one H(13) atom. The C(24)-C(29) bond length is 1.37 Å. The C(24)-N(6) bond length is 1.35 Å. The C(24)-H(13) 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 N(2) and one H(14) atom. The C(25)-N(2) bond length is 1.34 Å. The C(25)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(12), and one O(3) atom. The C(26)-O(12) bond length is 1.24 Å. The C(26)-O(3) bond length is 1.28 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(5), and one O(7) atom. The C(27)-C(30) bond length is 1.50 Å. The C(27)-O(5) bond length is 1.27 Å. The C(27)-O(7) bond length is 1.26 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(16), one C(38), and one N(12) atom. The C(28)-C(38) bond length is 1.36 Å. The C(28)-N(12) bond length is 1.44 Å. In the twenty-ninth C site, C(29) is bonded in a 3-coordinate geometry to one C(24), one N(7), and one H(15) atom. The C(29)-N(7) bond length is 1.35 Å. The C(29)-H(15) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(27), one C(31), and one C(32) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(32) bond length is 1.39 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(16) atom. The C(31)-H(16) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(22), one C(30), and one H(17) atom. The C(32)-H(17) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(8) atom. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(9) atom. The C(34)-C(36) bond length is 1.49 Å. The C(34)-C(38) bond length is 1.40 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(16), and one O(9) atom. The C(35)-C(37) bond length is 1.51 Å. The C(35)-O(16) bond length is 1.22 Å. The C(35)-O(9) bond length is 1.28 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(1), and one O(14) atom. The C(36)-O(1) bond length is 1.25 Å. The C(36)-O(14) bond length is 1.26 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(16), one C(35), and one C(9) atom. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(28), one C(34), and one H(18) atom. The C(38)-H(18) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a 3-coordinate geometry to one C(40), one N(12), and one H(19) atom. The C(39)-C(40) bond length is 1.35 Å. The C(39)-N(12) bond length is 1.35 Å. The C(39)-H(19) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(39), one N(4), and one H(20) atom. The C(40)-N(4) bond length is 1.34 Å. The C(40)-H(20) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one N(10) and one N(3) atom. The N(1)-N(10) bond length is 1.31 Å. The N(1)-N(3) bond length is 1.34 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(25), and one N(8) atom. The N(2)-N(8) bond length is 1.30 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(5), and one N(1) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(4), one C(40), and one N(11) atom. The N(4)-N(11) bond length is 1.31 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(23), one C(3), and one N(8) atom. The N(5)-N(8) bond length is 1.34 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(24), and one N(9) atom. The N(6)-N(9) bond length is 1.32 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one C(14), one C(29), and one N(9) atom. The N(7)-N(9) bond length is 1.34 Å. In the eighth N site, N(8) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the ninth N site, N(9) is bonded in a water-like geometry to one N(6) and one N(7) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(19), and one N(1) atom. In the eleventh N site, N(11) is bonded in a water-like geometry to one N(12) and one N(4) atom. The N(11)-N(12) bond length is 1.32 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one C(28), one C(39), and one N(11) atom. There are twenty 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(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(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(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(19) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(23) 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(25) 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(16) is bonded in a single-bond geometry to one C(31) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(38) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. There are sixteen 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(36) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(10) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(4) and one C(26) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(17) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(27) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(27) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(35) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(18) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(17) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(36) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(10) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(35) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N][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]=O.[C]=O.[C]=O.[C]=O.[C][C].[C][C].[C][C]=[C].[C][C][N][C].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O][C]=O.[O][Cu] ,1 [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].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]N([C])[N][N].[C][C].[C][C][C].[Cu].[Cu].[Cu].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Cu] ,4 [O]C(=O)c1cc(C([O])=O)cc(-n2ccnn2)c1. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4 ,2 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 3.95 A, density 1.70 g/cm3, surface area 3795.89 m2/g, accessible volume 0.18 cm3/g

QUKYUR_clean

NdCuC6PNH6O9 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Nd(1)-O(2) bond length is 2.48 Å. The Nd(1)-O(3) bond length is 2.58 Å. The Nd(1)-O(4) bond length is 2.74 Å. The Nd(1)-O(5) bond length is 2.42 Å. The Nd(1)-O(7) bond length is 2.38 Å. The Nd(1)-O(8) bond length is 2.51 Å. The Nd(1)-O(9) bond length is 2.48 Å. Cu(1) is bonded to one N(1), one O(1), one O(3), one O(6), and one O(7) atom to form distorted CuNO4 square pyramids that share a cornercorner with one C(5)PH2N tetrahedra and corners with two equivalent P(1)CO3 tetrahedra. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(6) bond length is 1.93 Å. The Cu(1)-O(7) bond length is 2.59 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 O(1) and one O(2) atom. 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 3-coordinate geometry to one N(1) and two equivalent H(1,2) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(1,2) bond lengths are 0.99 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 1.52 Å. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(3,4) bond lengths are 0.99 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.29 Å. The C(4)-O(4) bond length is 1.23 Å. In the fifth C site, C(5) is bonded to one P(1), one N(1), one H(5), and one H(6) atom to form distorted CPH2N tetrahedra that share a cornercorner with one Cu(1)NO4 square pyramid. The C(5)-P(1) bond length is 1.81 Å. The C(5)-N(1) bond length is 1.50 Å. The C(5)-H(5) bond length is 0.97 Å. The C(5)-H(6) bond length is 0.98 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(8) and one O(9) atom. The C(6)-O(8) bond length is 1.26 Å. The C(6)-O(9) bond length is 1.25 Å. P(1) is bonded to one C(5), one O(5), one O(6), and one O(7) atom to form PCO3 tetrahedra that share corners with two equivalent Cu(1)NO4 square pyramids and a cornercorner with one N(1)CuC3 tetrahedra. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.52 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one C(5) atom to form NCuC3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra. There are four 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(3,4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. There are nine 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(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Cu(1), and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Nd(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nd(1), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Nd(1) and one C(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(6) atom. Linkers: 2 [O]C(=O)C([O])=O. Metal clusters: 4 [Nd] ,4 [Cu]. The MOF has largest included sphere 4.22 A, density 2.13 g/cm3, surface area 2456.10 m2/g, accessible volume 0.23 cm3/g

JOVYAW_clean

Zn3H12(C9O4)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. The Zn(1)-O(1) bond length is 2.01 Å. The Zn(1)-O(2) bond length is 2.42 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(6) bond length is 2.01 Å. The Zn(1)-O(7) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. Both Zn(2)-O(4) bond lengths are 2.10 Å. Both Zn(2)-O(6) bond lengths are 2.24 Å. Both Zn(2)-O(8) bond lengths are 1.97 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(5) atom. The C(1)-C(15) bond length is 1.51 Å. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.38 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 1.40 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(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.47 Å. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(2) atom. The C(4)-C(6) bond length is 1.42 Å. 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 C(1), 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 sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a linear geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.20 Å. In the eighth C site, C(8) is bonded in a linear geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.40 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 1.42 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(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(4) 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(17) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(17) bond length is 1.51 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(5) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(5) 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 1.37 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(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(15)-O(1) bond length is 1.26 Å. The C(15)-O(2) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.28 Å. The C(16)-O(4) bond length is 1.25 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 1.23 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 1.26 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(5) 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(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(15) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(15) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(16) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(17) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(18) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(2) 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[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2. RCSR code: flu. The MOF has largest included sphere 4.40 A, density 1.32 g/cm3, surface area 3726.22 m2/g, accessible volume 0.35 cm3/g

QUSRON_clean

UC5H4(NO2)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent U sites. In the first U site, U(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(8) atom. The U(1)-O(1) bond length is 2.40 Å. The U(1)-O(4) bond length is 2.35 Å. The U(1)-O(5) bond length is 2.37 Å. The U(1)-O(8) bond length is 2.40 Å. In the second U site, U(2) is bonded in a 3-coordinate geometry to one O(11), one O(6), and one O(7) atom. The U(2)-O(11) bond length is 2.34 Å. The U(2)-O(6) bond length is 2.40 Å. The U(2)-O(7) bond length is 2.36 Å. In the third U site, U(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(3), and one O(9) atom. The U(3)-O(10) bond length is 2.50 Å. The U(3)-O(12) bond length is 2.34 Å. The U(3)-O(2) bond length is 2.31 Å. The U(3)-O(3) bond length is 2.35 Å. The U(3)-O(9) bond length is 2.46 Å. There are fifteen 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 1.26 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 1.25 Å. The C(2)-O(4) bond length is 1.25 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 1.26 Å. The C(3)-O(6) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(10), one O(7), and one O(8) atom. The C(4)-C(10) bond length is 1.47 Å. The C(4)-O(7) bond length is 1.28 Å. The C(4)-O(8) bond length is 1.29 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(11), one O(10), and one O(9) atom. The C(5)-C(11) bond length is 1.53 Å. 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 trigonal planar geometry to one C(12), one O(11), and one O(12) atom. The C(6)-C(12) bond length is 1.54 Å. The C(6)-O(11) bond length is 1.24 Å. The C(6)-O(12) bond length is 1.22 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one N(4), one H(1), and one H(2) atom. The C(7)-N(4) bond length is 1.45 Å. The C(7)-H(1) bond length is 0.97 Å. The C(7)-H(2) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(3,4) atoms. The C(8)-N(4) bond length is 1.46 Å. Both C(8)-H(3,4) bond lengths are 0.97 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one N(6), one H(5), and one H(6) atom. The C(9)-N(6) bond length is 1.43 Å. The C(9)-H(5) bond length is 0.97 Å. The C(9)-H(6) bond length is 0.97 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(4), one N(6), one H(7), and one H(8) atom. The C(10)-N(6) bond length is 1.46 Å. The C(10)-H(7) bond length is 0.97 Å. The C(10)-H(8) bond length is 0.97 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(5); one N(5); and two equivalent H(9,10) atoms. The C(11)-N(5) bond length is 1.46 Å. Both C(11)-H(9,10) bond lengths are 0.97 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(6); one N(5); and two equivalent H(11,12) atoms. The C(12)-N(5) bond length is 1.42 Å. Both C(12)-H(11,12) bond lengths are 0.97 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. The C(13)-N(1) bond length is 1.35 Å. The C(13)-N(3) bond length is 1.36 Å. The C(13)-N(5) bond length is 1.35 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(14)-N(2) bond length is 1.34 Å. The C(14)-N(3) bond length is 1.33 Å. The C(14)-N(4) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(6) atom. The C(15)-N(1) bond length is 1.32 Å. The C(15)-N(2) bond length is 1.34 Å. The C(15)-N(6) bond length is 1.40 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(13) and one C(15) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(14) and one C(15) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(14), one C(7), and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(13) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(9) atom. There are nine 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(7) atom. In the third H site, H(3,4) 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(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(11,12) 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 distorted single-bond 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(3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one U(3) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one U(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one U(2) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(3) and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(3) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one U(2) and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one U(3) and one C(6) atom. Linkers: 4 [O]C(=O)CN(C1=NC(=[N]=C([N]1)N(CC(=O)[O])CC(=O)[O])N(CC(=O)[O])CC(=O)[O])CC(=O)[O]. Metal clusters: 12 [U]. The MOF has largest included sphere 4.72 A, density 2.45 g/cm3, surface area 2137.89 m2/g, accessible volume 0.21 cm3/g

XAPCOJ03_clean

VC8H4O5 crystallizes in the tetragonal I4_122 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both V(1)-O(1) bond lengths are 2.01 Å. Both V(1)-O(2) bond lengths are 2.03 Å. Both V(1)-O(3) bond lengths are 1.92 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.53 Å. Both C(5)-C(3) bond lengths are 1.41 Å. In the third 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 1.26 Å. The C(1)-O(2) bond length is 1.23 Å. In the fourth 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 1.43 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are three 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 O(3) atom. The H(2)-O(3) bond length is 0.92 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [V]. The MOF has largest included sphere 7.32 A, density 1.12 g/cm3, surface area 3439.52 m2/g, accessible volume 0.48 cm3/g

KEYFUR_clean

CuC6NH4O3(CH)3 crystallizes in the trigonal R-3 space group. The structure consists of fifty-four 02329_fluka molecules inside a CuC6NH4O3 framework. In the CuC6NH4O3 framework, Cu(1) is bonded to one N(1), one O(2), one O(3), and two equivalent O(1) atoms to form edge-sharing CuNO4 square pyramids. The Cu(1)-N(1) bond length is 1.92 Å. The Cu(1)-O(2) bond length is 1.93 Å. The Cu(1)-O(3) bond length is 2.26 Å. There is one shorter (1.95 Å) and one longer (1.99 Å) Cu(1)-O(1) bond length. There are six 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 1.42 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-C(7) bond length is 1.43 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one O(1) atom. The C(2)-O(1) bond length is 1.34 Å. In the third 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 fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one H(5) atom. The C(7)-N(1) bond length is 1.28 Å. The C(7)-H(5) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(9)-O(2) bond length is 1.26 Å. The C(9)-O(3) bond length is 1.24 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(6,7) atoms. The C(8)-N(1) bond length is 1.46 Å. Both C(8)-H(6,7) bond lengths are 0.97 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(7), and one C(8) atom. There are three inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. There are three 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(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(9) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(9) atom. Linkers: 18 [O]C(=O)C/N=C/c1ccccc1[O]. Metal clusters: 18 [Cu]. The MOF has largest included sphere 5.44 A, density 1.64 g/cm3, surface area 3763.25 m2/g, accessible volume 0.20 cm3/g

UXEDUX_clean

ErH4(CO2)4 crystallizes in the orthorhombic P2_12_12_1 space group. Er(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(8) atom. The Er(1)-O(1) bond length is 2.38 Å. The Er(1)-O(2) bond length is 2.27 Å. The Er(1)-O(3) bond length is 2.34 Å. The Er(1)-O(4) bond length is 2.33 Å. The Er(1)-O(5) bond length is 2.32 Å. The Er(1)-O(6) bond length is 2.38 Å. The Er(1)-O(7) bond length is 2.35 Å. The Er(1)-O(8) bond length is 2.58 Å. There are four 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 1.22 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 0.93 Å. The C(2)-O(3) bond length is 1.22 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 0.93 Å. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.23 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 0.93 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.23 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 C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) 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 Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Er(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Er(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Er(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Er(1) and one C(4) atom. Linkers: 12 [O]C=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 4.50 A, density 2.05 g/cm3, surface area 2789.05 m2/g, accessible volume 0.16 cm3/g

EWUSUL_clean

WCu3C17N4H14S3ClC3H2 is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen 2,3-dimethyl-1,3-butadiene molecules and sixteen WCu3C17N4H14S3Cl clusters. In each WCu3C17N4H14S3Cl cluster, W(1) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one S(1), one S(2), and one S(3) atom. The W(1)-Cu(1) bond length is 2.68 Å. The W(1)-Cu(2) bond length is 2.66 Å. The W(1)-Cu(3) bond length is 2.68 Å. The W(1)-S(1) bond length is 2.24 Å. The W(1)-S(2) bond length is 2.25 Å. The W(1)-S(3) bond length is 2.25 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one W(1), one N(2), one N(4), one S(1), and one S(2) atom to form distorted edge-sharing CuWS2N2 tetrahedra. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-N(4) bond length is 2.09 Å. The Cu(1)-S(1) bond length is 2.28 Å. The Cu(1)-S(2) bond length is 2.27 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one W(1), one S(1), one S(3), and one Cl(1) atom. The Cu(2)-S(1) bond length is 2.26 Å. The Cu(2)-S(3) bond length is 2.26 Å. The Cu(2)-Cl(1) bond length is 2.30 Å. In the third Cu site, Cu(3) is bonded to one W(1), one N(1), one N(3), one S(2), and one S(3) atom to form distorted edge-sharing CuWS2N2 tetrahedra. The Cu(3)-N(1) bond length is 2.08 Å. The Cu(3)-N(3) bond length is 2.02 Å. The Cu(3)-S(2) bond length is 2.29 Å. The Cu(3)-S(3) bond length is 2.29 Å. There are seventeen 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 1.36 Å. The C(1)-N(1) bond length is 1.31 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(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.43 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 1.44 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-C(6) bond length is 1.38 Å. The C(7)-H(5) bond length is 0.93 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(3) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(3) 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(2) and one H(7) atom. The C(9)-N(2) bond length is 1.31 Å. The C(9)-H(7) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(10)-C(6) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.28 Å. The C(11)-H(9) bond length is 0.93 Å. In the ninth C site, C(5) is bonded in a distorted trigonal planar 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 0.93 Å. In the tenth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(7) atom. In the eleventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(8)-N(2) bond length is 1.26 Å. The C(8)-H(6) bond length is 0.93 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.29 Å. The C(15)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(17), one N(4), and one H(13) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-N(4) bond length is 1.30 Å. The C(16)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(14) atom. The C(17)-C(18) bond length is 1.35 Å. The C(17)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(19) atom. The C(18)-C(18) bond length is 1.46 Å. The C(18)-C(19) bond length is 1.37 Å. In the sixteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one H(15) atom. The C(19)-C(20) bond length is 1.35 Å. The C(19)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(4), and one H(16) atom. The C(20)-N(4) bond length is 1.34 Å. The C(20)-H(16) 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(3), 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(8), and one C(9) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(20) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(11), and one C(15) atom. There are fourteen 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(1) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(4) 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(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one W(1), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one W(1), one Cu(1), and one Cu(3) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one W(1), one Cu(2), and one Cu(3) atom. Cl(1) is bonded in a single-bond geometry to one Cu(2) atom. Linkers: 14 c1cc(-c2ccncc2)ccn1. Metal clusters: 12 [Cu] ,4 [W] ,4 Cl[Cu@]12[S]3[Cu]4[S@]5[Cu]6[S]1[W]35462. The MOF has largest included sphere 11.25 A, density 0.98 g/cm3, surface area 3431.87 m2/g, accessible volume 0.58 cm3/g

MUHPOV_clean

In2C2P3H3O13 crystallizes in the orthorhombic Pna2_1 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(3), one O(4), one O(5), and one O(6) atom to form InO6 octahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. The In(1)-O(1) bond length is 2.07 Å. The In(1)-O(2) bond length is 2.14 Å. The In(1)-O(3) bond length is 2.19 Å. The In(1)-O(4) bond length is 2.22 Å. The In(1)-O(5) bond length is 2.15 Å. The In(1)-O(6) bond length is 2.09 Å. In the second In site, In(2) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form InO6 octahedra that share a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with two equivalent P(1)HO3 tetrahedra. The In(2)-O(10) bond length is 2.09 Å. The In(2)-O(11) bond length is 2.23 Å. The In(2)-O(12) bond length is 2.20 Å. The In(2)-O(7) bond length is 2.13 Å. The In(2)-O(8) bond length is 2.08 Å. The In(2)-O(9) bond length is 2.14 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 O(11) and one O(3) atom. The C(1)-O(11) bond length is 1.24 Å. The C(1)-O(3) 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(12) and one O(4) atom. The C(2)-O(12) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.24 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(7), and one O(9) atom to form distorted PHO3 tetrahedra that share a cornercorner with one In(1)O6 octahedra and corners with two equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. The P(1)-H(1) bond length is 1.39 Å. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.52 Å. The P(1)-O(9) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(10), one O(2), and one O(5) atom to form distorted PHO3 tetrahedra that share a cornercorner with one In(2)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. The P(2)-H(2) bond length is 1.29 Å. The P(2)-O(10) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.51 Å. In the third P site, P(3) is bonded to one H(3), one O(13), one O(6), and one O(8) atom to form PHO3 tetrahedra that share a cornercorner with one In(1)O6 octahedra and a cornercorner with one In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The P(3)-H(3) bond length is 1.30 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.53 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one In(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one In(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one In(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one In(2) and one C(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one In(2) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(3) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 8 [In]. The MOF has largest included sphere 4.89 A, density 2.11 g/cm3, surface area 2474.98 m2/g, accessible volume 0.22 cm3/g

BUQWER_clean

Cu(C6H4NO2)2 crystallizes in the trigonal P3_1 space group. The structure consists of three 02329_fluka molecules inside a Cu3C35H23(NO2)6 framework. In the Cu3C35H23(NO2)6 framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(6), one O(11), and one O(4) atom. The Cu(1)-N(1) bond length is 2.04 Å. The Cu(1)-N(6) bond length is 2.07 Å. The Cu(1)-O(11) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), one O(1), and one O(5) atom. The Cu(2)-N(2) bond length is 2.02 Å. The Cu(2)-N(3) bond length is 2.06 Å. The Cu(2)-O(1) bond length is 1.97 Å. The Cu(2)-O(5) bond length is 1.98 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one N(4), one N(5), one O(8), and one O(9) atom. The Cu(3)-N(4) bond length is 2.03 Å. The Cu(3)-N(5) bond length is 2.01 Å. The Cu(3)-O(8) bond length is 1.95 Å. The Cu(3)-O(9) bond length is 1.96 Å. There are thirty-five 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 1.33 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) and one H(2) atom. The C(2)-H(2) 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(3) atom. The C(3)-C(4) bond length is 1.34 Å. The C(3)-H(3) 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(36), and one C(5) atom. The C(4)-C(36) bond length is 1.55 Å. The C(4)-C(5) bond length is 1.42 Å. In the fifth 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 1.32 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(6), and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(6) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(6) atom. The C(7)-H(6) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-H(7) 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(11), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(11) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(6), and one H(8) atom. The C(10)-N(6) bond length is 1.32 Å. The C(10)-H(8) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.28 Å. The C(11)-O(6) bond length is 1.23 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(3), and one H(9) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-N(3) bond length is 1.32 Å. The C(12)-H(9) 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 1.36 Å. The C(13)-C(17) bond length is 1.53 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(14)-H(10) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(16)-N(3) bond length is 1.37 Å. The C(16)-H(12) bond length is 0.95 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.23 Å. The C(17)-O(8) bond length is 1.28 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(4), and one H(13) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-N(4) bond length is 1.32 Å. The C(18)-H(13) bond length is 0.95 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(35) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-C(35) bond length is 1.51 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(14) atom. The C(20)-H(14) bond length is 0.95 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-H(15) bond length is 0.95 Å. In the twenty-first C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one N(4), and one H(16) atom. The C(22)-N(4) bond length is 1.36 Å. The C(22)-H(16) bond length is 0.95 Å. In the twenty-second C site, C(23) is bonded in a bent 120 degrees geometry to one C(24), one O(10), and one O(9) atom. The C(23)-C(24) bond length is 1.53 Å. The C(23)-O(10) bond length is 1.25 Å. The C(23)-O(9) bond length is 1.22 Å. In the twenty-third 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. The C(24)-C(28) bond length is 1.39 Å. In the twenty-fourth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(17) atom. The C(25)-H(17) bond length is 0.95 Å. In the twenty-fifth C site, C(26) is bonded in a distorted single-bond geometry to 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 0.95 Å. In the twenty-sixth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one N(2), and one H(19) atom. The C(27)-N(2) bond length is 1.34 Å. The C(27)-H(19) bond length is 0.95 Å. In the twenty-seventh C site, C(28) is bonded in a distorted trigonal planar geometry to one C(24), one N(2), and one H(20) atom. The C(28)-N(2) bond length is 1.34 Å. The C(28)-H(20) bond length is 0.95 Å. In the twenty-eighth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(30), one N(5), and one H(21) atom. The C(29)-C(30) bond length is 1.31 Å. The C(29)-N(5) bond length is 1.39 Å. The C(29)-H(21) bond length is 0.95 Å. In the twenty-ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(22) atom. The C(30)-H(22) bond length is 0.95 Å. In the thirtieth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(23) atom. The C(31)-C(32) bond length is 1.32 Å. The C(31)-H(23) bond length is 0.95 Å. In the thirty-first C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(34) atom. The C(32)-C(33) bond length is 1.46 Å. The C(32)-C(34) bond length is 1.50 Å. In the thirty-second C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(5), and one H(24) atom. The C(33)-N(5) bond length is 1.35 Å. The C(33)-H(24) bond length is 0.95 Å. In the thirty-third C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(11), and one O(12) atom. The C(34)-O(11) bond length is 1.30 Å. The C(34)-O(12) bond length is 1.23 Å. In the thirty-fourth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(3), and one O(4) atom. The C(35)-O(3) bond length is 1.21 Å. The C(35)-O(4) bond length is 1.28 Å. In the thirty-fifth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(36)-O(1) bond length is 1.27 Å. The C(36)-O(2) bond length is 1.22 Å. 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(2), one C(27), and one C(28) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(12), and one C(16) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(3), 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(29), and one C(33) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. There are twenty-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. 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(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) 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(12) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(31) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(33) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(2) and one C(36) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(36) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(35) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(35) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(11) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(17) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(23) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Cu(1) and one C(34) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(34) atom. Linkers: 1 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Metal clusters: 2 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.04 A, density 1.26 g/cm3, surface area 4455.25 m2/g, accessible volume 0.39 cm3/g

POTREX_clean

Co2C44N6H28O5 crystallizes in the tetragonal I4_1/a space group. Co(1) is bonded to one N(1), one N(3), one O(1), one O(2), and one O(3) atom to form corner-sharing CoN2O3 square pyramids. The Co(1)-N(1) bond length is 2.15 Å. The Co(1)-N(3) bond length is 2.18 Å. The Co(1)-O(1) bond length is 2.05 Å. The Co(1)-O(2) bond length is 2.11 Å. The Co(1)-O(3) bond length is 2.04 Å. There are twenty-two inequivalent C sites. In the first C site, C(13) is bonded in a single-bond geometry to one C(6) and one H(12) atom. The C(13)-C(6) bond length is 1.38 Å. The C(13)-H(12) bond length is 0.93 Å. In the second 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 1.32 Å. The C(14)-H(10) bond length is 0.93 Å. In the third C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(5) atom. The C(15)-C(2) bond length is 1.35 Å. The C(15)-C(5) bond length is 1.49 Å. In the fourth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(18), one C(9), and one N(2) atom. The C(16)-C(18) bond length is 1.48 Å. The C(16)-C(9) bond length is 1.38 Å. The C(16)-N(2) bond length is 1.34 Å. In the fifth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(17)-N(1) bond length is 1.34 Å. The C(17)-H(14) bond length is 0.93 Å. In the sixth C site, C(18) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(18)-C(10) bond length is 1.38 Å. The C(18)-C(12) bond length is 1.39 Å. In the seventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(1), and one H(1) atom. The C(19)-C(12) bond length is 1.36 Å. The C(19)-N(1) bond length is 1.33 Å. The C(19)-H(1) bond length is 0.93 Å. In the eighth C site, C(20) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(20)-C(3) bond length is 1.49 Å. The C(20)-C(7) bond length is 1.39 Å. The C(20)-C(9) bond length is 1.41 Å. In the ninth C site, C(21) is bonded in a bent 120 degrees geometry to one C(2), one N(3), and one H(9) atom. The C(21)-C(2) bond length is 1.39 Å. The C(21)-N(3) bond length is 1.30 Å. The C(21)-H(9) bond length is 0.93 Å. In the tenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(22)-N(3) bond length is 1.28 Å. The C(22)-H(8) bond length is 0.93 Å. In the eleventh C site, C(1) is bonded in a distorted single-bond geometry to one C(11), one C(3), and one H(2) atom. The C(1)-C(11) bond length is 1.37 Å. The C(1)-C(3) bond length is 1.37 Å. The C(1)-H(2) bond length is 0.93 Å. In the twelfth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(15), one C(21), and one H(11) atom. The C(2)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(20), and one C(8) atom. The C(3)-C(8) bond length is 1.38 Å. In the fourteenth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(4)-C(6) bond length is 1.51 Å. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(2) bond length is 1.24 Å. In the fifteenth C site, C(5) is bonded in a trigonal planar geometry to one C(15), one C(7), and one N(2) atom. The C(5)-C(7) bond length is 1.36 Å. The C(5)-N(2) bond length is 1.36 Å. In the sixteenth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(4) atom. The C(6)-C(11) bond length is 1.36 Å. In the seventeenth C site, C(7) is bonded in a distorted single-bond geometry to one C(20), one C(5), and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(13) atom. The C(8)-H(13) bond length is 0.93 Å. In the nineteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the twentieth C site, C(10) is bonded in a distorted single-bond geometry to one C(18) and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the twenty-first C site, C(11) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the twenty-second C site, C(12) is bonded in a distorted trigonal planar geometry to one C(18), one C(19), and one H(3) atom. The C(12)-H(3) 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 Co(1), one C(17), and one C(19) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(16) and one C(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(21), and one C(22) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(19) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) 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(9) 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(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) 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(2) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Co(1) atoms. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1. Metal clusters: 4 [C]1O[Co]2O[C]O[Co](O1)O2. The MOF has largest included sphere 14.70 A, density 0.48 g/cm3, surface area 4584.42 m2/g, accessible volume 1.70 cm3/g

BEFLUV_clean

AlPO4 is quartz (alpha)-derived structured and crystallizes in the tetragonal P4/nnc space group. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.91 Å. The Al(1)-O(2) bond length is 1.87 Å. The Al(1)-O(3) bond length is 1.87 Å. The Al(1)-O(4) bond length is 1.87 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 corners with four equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.50 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(2) is bonded in a bent 150 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(1) and one P(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Al]. The MOF has largest included sphere 5.75 A, density 1.57 g/cm3, surface area 2889.09 m2/g, accessible volume 0.29 cm3/g

LAGRIW_clean

YbH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one YbH6(C2O)6 cluster. Yb(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 Yb(1)-O(1) bond length is 2.36 Å. The Yb(1)-O(2) bond length is 2.40 Å. The Yb(1)-O(3) bond length is 2.24 Å. The Yb(1)-O(4) bond length is 2.30 Å. The Yb(1)-O(5) bond length is 2.34 Å. The Yb(1)-O(6) bond length is 2.43 Å. 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 1.49 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 C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) 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(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 C(2) 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 bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-O(3) bond length is 1.25 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(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) 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(6) 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 bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) 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 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) 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(6) atom. The C(12)-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(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(7) 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(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Yb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Yb(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(5) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Yb(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Yb(1) and one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Yb]23(O1)(O[C]O2)O[C]O[Yb]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.07 A, density 1.71 g/cm3, surface area 3169.41 m2/g, accessible volume 0.25 cm3/g

UMOBEF04_clean

CuC21H13O5 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.95 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 1.33 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 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 1.42 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 1.34 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 1.46 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 1.38 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 1.42 Å. In the ninth 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 1.53 Å. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.25 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 1.36 Å. In the eleventh 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 twelfth C site, C(4) is bonded in a distorted single-bond geometry to 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 water-like 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 9.84 A, density 0.64 g/cm3, surface area 4569.39 m2/g, accessible volume 1.01 cm3/g

PEFTAX_clean

CuC8H8(NO)3CH3 crystallizes in the orthorhombic P2_12_12 space group. The structure consists of eight 02329_fluka molecules inside a CuC8H8(NO)3 framework. In the CuC8H8(NO)3 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(3), one O(1), one O(2), and one O(5) atom. The Cu(1)-N(1) bond length is 1.90 Å. The Cu(1)-N(3) bond length is 1.97 Å. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 2.02 Å. The Cu(1)-O(5) bond length is 2.26 Å. In the second Cu site, Cu(2) is bonded in a square pyramidal geometry to one N(2), one N(6), one O(3), one O(4), and one O(6) atom. The Cu(2)-N(2) bond length is 1.91 Å. The Cu(2)-N(6) bond length is 1.93 Å. The Cu(2)-O(3) bond length is 2.03 Å. The Cu(2)-O(4) bond length is 1.99 Å. The Cu(2)-O(6) bond length is 2.23 Å. There are sixteen inequivalent C sites. In the first C site, C(2) is bonded in a 2-coordinate geometry to one N(1) and one H(6) atom. The C(2)-N(1) bond length is 1.44 Å. The C(2)-H(6) bond length is 1.00 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(6) atom. The C(3)-O(1) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.24 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(3) atom. The C(4)-N(1) bond length is 1.29 Å. The C(4)-O(3) bond length is 1.28 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(2) atom. The C(5)-N(2) bond length is 1.30 Å. The C(5)-O(2) bond length is 1.27 Å. In the fifth C site, C(6) is bonded in a 2-coordinate geometry to one N(2) and one H(7) atom. The C(6)-N(2) bond length is 1.45 Å. The C(6)-H(7) bond length is 1.00 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(8)-O(4) bond length is 1.29 Å. The C(8)-O(5) bond length is 1.23 Å. In the seventh C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(10); one H(12); and two equivalent H(11,13) atoms. The C(9)-C(10) bond length is 1.49 Å. The C(9)-H(12) bond length is 0.98 Å. Both C(9)-H(11,13) bond lengths are 0.98 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one N(3) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-N(3) bond length is 1.32 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(11)-C(11) bond length is 1.48 Å. The C(11)-C(12) bond length is 1.38 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(4) atom. The C(12)-C(13) bond length is 1.47 Å. The C(12)-N(4) bond length is 1.34 Å. In the eleventh C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(12); one H(14); and two equivalent H(15,16) atoms. The C(13)-H(14) bond length is 0.98 Å. Both C(13)-H(15,16) bond lengths are 0.98 Å. In the twelfth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(15) and three equivalent H(17,18,19) atoms. The C(14)-C(15) bond length is 1.50 Å. All C(14)-H(17,18,19) bond lengths are 0.98 Å. In the thirteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one N(5) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-N(5) bond length is 1.34 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(17) atom. The C(16)-C(16) bond length is 1.47 Å. The C(16)-C(17) bond length is 1.40 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(6) atom. The C(17)-C(18) bond length is 1.49 Å. The C(17)-N(6) bond length is 1.36 Å. In the sixteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(17), one H(20), one H(21), and one H(22) atom. The C(18)-H(20) bond length is 0.98 Å. The C(18)-H(21) bond length is 0.98 Å. The C(18)-H(22) bond length is 0.98 Å. 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(2), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(5), and one C(6) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(10), and one N(4) atom. The N(3)-N(4) bond length is 1.32 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(12), one N(3), and one H(1) atom. The N(4)-H(1) bond length is 0.88 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one C(15), one N(6), and one H(2) atom. The N(5)-N(6) bond length is 1.36 Å. The N(5)-H(2) bond length is 0.88 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(17), and one N(5) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(5) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(11,13) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(15,16) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(17,18,19) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(18) atom. There are six 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(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(5) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(2) and one C(3) atom. Linkers: 4 Cc1n[nH]c(C)c1-c1c(C)n[nH]c1C ,4 C[C@H]([N]C(=O)C(=O)[N][C@@H](C)C([O])=O)C([O])=O. Metal clusters: 8 [Cu]. The MOF has largest included sphere 4.54 A, density 1.28 g/cm3, surface area 4389.42 m2/g, accessible volume 0.34 cm3/g

WUPZUE_clean

Zn2C12H4O7 crystallizes in the triclinic P-1 space group. 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(3), one O(6), and two equivalent O(1) atoms. The Zn(1)-O(3) bond length is 2.07 Å. The Zn(1)-O(6) bond length is 2.12 Å. There is one shorter (2.09 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(2), one O(5), and one O(7) atom. The Zn(2)-O(1) bond length is 1.97 Å. The Zn(2)-O(2) bond length is 1.96 Å. The Zn(2)-O(5) bond length is 1.93 Å. The Zn(2)-O(7) bond length is 1.97 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 1.27 Å. The C(1)-O(3) 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(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) 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(7), and one H(1) atom. The C(3)-C(7) bond length is 1.40 Å. 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(2), 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 0.95 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 1.50 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth 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 seventh C site, C(7) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(4) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(5), one O(4), and one O(5) atom. The C(10)-O(4) bond length is 1.24 Å. The C(10)-O(5) bond length is 1.29 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(8), and one C(9) atom. The C(11)-C(12) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(6), and one O(7) atom. The C(12)-O(6) bond length is 1.25 Å. The C(12)-O(7) bond length is 1.26 Å. 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(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(9) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zn(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(2) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(12) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)c(-c3cc(C([O])=O)cc(C([O])=O)c3)cc2C([O])=O)c1. Metal clusters: 1 O=[C]O[Zn]12O[C]O[Zn](O[C]O1)O2.O=[C]O[Zn]12O[C]O[Zn](O[C]O1)O2. RCSR code: pcu. The MOF has largest included sphere 5.06 A, density 1.48 g/cm3, surface area 3343.99 m2/g, accessible volume 0.30 cm3/g

BEFGEA_manual

InH20(C9O2)4 crystallizes in the triclinic P1 space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a distorted hexagonal bipyramidal geometry to one O(17), one O(18), one O(23), one O(24), one O(25), one O(26), one O(27), and one O(28) atom. The In(1)-O(17) bond length is 2.02 Å. The In(1)-O(18) bond length is 2.03 Å. The In(1)-O(23) bond length is 2.02 Å. The In(1)-O(24) bond length is 2.03 Å. The In(1)-O(25) bond length is 2.01 Å. The In(1)-O(26) bond length is 2.02 Å. The In(1)-O(27) bond length is 2.02 Å. The In(1)-O(28) bond length is 2.03 Å. In the second In site, In(2) is bonded in a distorted hexagonal bipyramidal geometry to one O(15), one O(16), one O(21), one O(22), one O(29), one O(30), one O(31), and one O(32) atom. The In(2)-O(15) bond length is 2.02 Å. The In(2)-O(16) bond length is 2.03 Å. The In(2)-O(21) bond length is 2.02 Å. The In(2)-O(22) bond length is 2.03 Å. The In(2)-O(29) bond length is 2.01 Å. The In(2)-O(30) bond length is 2.02 Å. The In(2)-O(31) bond length is 2.02 Å. The In(2)-O(32) bond length is 2.03 Å. In the third In site, In(3) is bonded in a distorted hexagonal bipyramidal geometry to one O(13), one O(14), one O(19), one O(20), one O(33), one O(34), one O(35), and one O(36) atom. The In(3)-O(13) bond length is 2.03 Å. The In(3)-O(14) bond length is 2.03 Å. The In(3)-O(19) bond length is 2.03 Å. The In(3)-O(20) bond length is 2.02 Å. The In(3)-O(33) bond length is 2.01 Å. The In(3)-O(34) bond length is 2.01 Å. The In(3)-O(35) bond length is 2.02 Å. The In(3)-O(36) bond length is 2.03 Å. In the fourth In site, In(4) is bonded in a distorted hexagonal bipyramidal geometry to one O(11), one O(12), one O(37), one O(38), one O(39), one O(40), one O(5), and one O(6) atom. The In(4)-O(11) bond length is 2.03 Å. The In(4)-O(12) bond length is 2.03 Å. The In(4)-O(37) bond length is 2.01 Å. The In(4)-O(38) bond length is 2.02 Å. The In(4)-O(39) bond length is 2.02 Å. The In(4)-O(40) bond length is 2.03 Å. The In(4)-O(5) bond length is 2.02 Å. The In(4)-O(6) bond length is 2.03 Å. In the fifth In site, In(5) is bonded in a distorted hexagonal bipyramidal geometry to one O(10), one O(3), one O(4), one O(41), one O(42), one O(43), one O(44), and one O(9) atom. The In(5)-O(10) bond length is 2.03 Å. The In(5)-O(3) bond length is 2.02 Å. The In(5)-O(4) bond length is 2.03 Å. The In(5)-O(41) bond length is 2.01 Å. The In(5)-O(42) bond length is 2.02 Å. The In(5)-O(43) bond length is 2.02 Å. The In(5)-O(44) bond length is 2.03 Å. The In(5)-O(9) bond length is 2.02 Å. In the sixth In site, In(6) is bonded in a distorted hexagonal bipyramidal geometry to one O(1), one O(2), one O(45), one O(46), one O(47), one O(48), one O(7), and one O(8) atom. The In(6)-O(1) bond length is 2.03 Å. The In(6)-O(2) bond length is 2.03 Å. The In(6)-O(45) bond length is 2.01 Å. The In(6)-O(46) bond length is 2.02 Å. The In(6)-O(47) bond length is 2.02 Å. The In(6)-O(48) bond length is 2.03 Å. The In(6)-O(7) bond length is 2.02 Å. The In(6)-O(8) bond length is 2.03 Å. There are two hundred and sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(159), one C(2), and one H(1) atom. The C(1)-C(159) bond length is 1.41 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-H(1) bond length is 1.08 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(160), and one H(2) atom. The C(2)-C(160) bond length is 1.40 Å. The C(2)-H(2) bond length is 1.08 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(163) and one H(3) atom. The C(3)-C(163) bond length is 1.41 Å. The C(3)-H(3) bond length is 1.08 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(164) and one H(4,47,74) atom. The C(4)-C(164) bond length is 1.41 Å. The C(4)-H(4,47,74) bond length is 1.08 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(164), one C(6), and one H(5) atom. The C(5)-C(164) bond length is 1.41 Å. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(5) bond length is 1.08 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(163), one C(5), and one H(6) atom. The C(6)-C(163) bond length is 1.41 Å. The C(6)-H(6) bond length is 1.08 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(165), one C(8), and one H(7) atom. The C(7)-C(165) bond length is 1.41 Å. The C(7)-C(8) bond length is 1.42 Å. The C(7)-H(7) bond length is 1.08 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(166), one C(7), and one C(9) atom. The C(8)-C(166) bond length is 1.42 Å. The C(8)-C(9) bond length is 1.52 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 1.41 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(8) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(8) 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(9) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(9) 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(15) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-C(15) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(10) atom. The C(13)-H(10) bond length is 1.08 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(9) and one H(11) atom. The C(14)-H(11) bond length is 1.08 Å. In the fifteenth C site, C(15) is bonded in a water-like geometry to one C(12), one O(1), and one O(2) atom. The C(15)-O(1) bond length is 1.26 Å. The C(15)-O(2) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(169), one C(17), and one H(12) atom. The C(16)-C(169) bond length is 1.41 Å. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(12) bond length is 1.08 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(170), and one H(13) atom. The C(17)-C(170) bond length is 1.41 Å. The C(17)-H(13) bond length is 1.08 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(173) and one H(14,84,93) atom. The C(18)-C(173) bond length is 1.41 Å. The C(18)-H(14,84,93) bond length is 1.08 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(174) and one H(15) atom. The C(19)-C(174) bond length is 1.41 Å. The C(19)-H(15) bond length is 1.08 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(174), one C(21), and one H(16) atom. The C(20)-C(174) bond length is 1.41 Å. The C(20)-C(21) bond length is 1.41 Å. The C(20)-H(16) bond length is 1.08 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(173), one C(20), and one H(17) atom. The C(21)-C(173) bond length is 1.41 Å. The C(21)-H(17) bond length is 1.08 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(175); one C(23); and one H(18,104) atom. The C(22)-C(175) bond length is 1.41 Å. The C(22)-C(23) bond length is 1.42 Å. The C(22)-H(18,104) bond length is 1.08 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(176), one C(22), and one C(24) atom. The C(23)-C(176) bond length is 1.42 Å. The C(23)-C(24) bond length is 1.52 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(29) atom. The C(24)-C(25) bond length is 1.42 Å. The C(24)-C(29) bond length is 1.41 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(19) atom. The C(25)-C(26) bond length is 1.41 Å. The C(25)-H(19) bond length is 1.08 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25); one C(27); and one H(20,41) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-H(20,41) bond length is 1.08 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 1.41 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(21,100) atom. The C(28)-H(21,100) bond length is 1.08 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(24) and one H(22,101,108) atom. The C(29)-H(22,101,108) bond length is 1.08 Å. In the thirtieth C site, C(30) is bonded in a water-like geometry to one C(27), one O(3), and one O(4) atom. The C(30)-O(3) bond length is 1.25 Å. The C(30)-O(4) bond length is 1.26 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(179) and one H(23,45) atom. The C(31)-C(179) bond length is 1.41 Å. The C(31)-H(23,45) bond length is 1.08 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(180) and one H(24,44) atom. The C(32)-C(180) bond length is 1.40 Å. The C(32)-H(24,44) bond length is 1.08 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(185), one C(34), and one H(25) atom. The C(33)-C(185) bond length is 1.41 Å. The C(33)-C(34) bond length is 1.42 Å. The C(33)-H(25) bond length is 1.08 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(186), one C(33), and one C(35) atom. The C(34)-C(186) bond length is 1.42 Å. The C(34)-C(35) bond length is 1.52 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 1.42 Å. The C(35)-C(40) bond length is 1.41 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(26) atom. The C(36)-C(37) bond length is 1.41 Å. The C(36)-H(26) bond length is 1.08 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one H(27) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-H(27) 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), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.41 Å. The C(38)-C(41) bond length is 1.51 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(28,35,107) atom. The C(39)-H(28,35,107) bond length is 1.08 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(35) and one H(29) atom. The C(40)-H(29) bond length is 1.08 Å. In the forty-first C site, C(41) is bonded in a water-like geometry to one C(38), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.25 Å. The C(41)-O(6) bond length is 1.26 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(160) and one H(30) atom. The C(42)-C(160) bond length is 1.40 Å. The C(42)-H(30) bond length is 1.08 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(159) and one H(31) atom. The C(43)-C(159) bond length is 1.41 Å. The C(43)-H(31) bond length is 1.08 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(165), one C(45), and one H(32) atom. The C(44)-C(165) bond length is 1.41 Å. The C(44)-C(45) bond length is 1.42 Å. The C(44)-H(32) bond length is 1.08 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(166), one C(44), and one C(46) atom. The C(45)-C(166) bond length is 1.42 Å. The C(45)-C(46) bond length is 1.52 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one C(45), one C(47), and one C(51) atom. The C(46)-C(47) bond length is 1.42 Å. The C(46)-C(51) bond length is 1.41 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(46), one C(48), and one H(33) atom. The C(47)-C(48) bond length is 1.41 Å. The C(47)-H(33) bond length is 1.08 Å. In the forty-eighth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47); one C(49); and one H(34,106) atom. The C(48)-C(49) bond length is 1.41 Å. The C(48)-H(34,106) bond length is 1.08 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 1.41 Å. The C(49)-C(52) bond length is 1.51 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one H(28,35,107) atom. The C(50)-H(28,35,107) bond length is 1.08 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(46) and one H(36) atom. The C(51)-H(36) bond length is 1.08 Å. In the fifty-second C site, C(52) is bonded in a water-like geometry to one C(49), one O(7), and one O(8) atom. The C(52)-O(7) bond length is 1.25 Å. The C(52)-O(8) bond length is 1.26 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(170) and one H(37) atom. The C(53)-C(170) bond length is 1.40 Å. The C(53)-H(37) bond length is 1.08 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(169) and one H(38) atom. The C(54)-C(169) bond length is 1.41 Å. The C(54)-H(38) bond length is 1.08 Å. In the fifty-fifth C site, C(55) is bonded in a distorted trigonal planar geometry to one C(175), one C(56), and one H(39) atom. The C(55)-C(175) bond length is 1.41 Å. The C(55)-C(56) bond length is 1.42 Å. The C(55)-H(39) bond length is 1.08 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal planar geometry to one C(176), one C(55), and one C(57) atom. The C(56)-C(176) bond length is 1.42 Å. The C(56)-C(57) bond length is 1.52 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(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(40) atom. The C(58)-C(59) bond length is 1.41 Å. The C(58)-H(40) 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(20,41) atom. The C(59)-C(60) bond length is 1.41 Å. The C(59)-H(20,41) 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 1.51 Å. In the sixty-first C site, C(61) is bonded in a distorted single-bond geometry to one C(60), one C(62), and one H(42) atom. The C(61)-C(62) bond length is 1.41 Å. The C(61)-H(42) bond length is 1.08 Å. In the sixty-second C site, C(62) is bonded in a distorted trigonal planar geometry to one C(57); one C(61); and one H(43,70) atom. The C(62)-H(43,70) bond length is 1.08 Å. In the sixty-third C site, C(63) is bonded in a water-like geometry to one C(60), one O(10), and one O(9) atom. The C(63)-O(10) bond length is 1.26 Å. The C(63)-O(9) bond length is 1.26 Å. In the sixty-fourth C site, C(64) is bonded in a distorted single-bond geometry to one C(180) and one H(24,44) atom. The C(64)-C(180) bond length is 1.40 Å. The C(64)-H(24,44) bond length is 1.08 Å. In the sixty-fifth C site, C(65) is bonded in a distorted single-bond geometry to one C(179) and one H(23,45) atom. The C(65)-C(179) bond length is 1.41 Å. The C(65)-H(23,45) bond length is 1.08 Å. In the sixty-sixth C site, C(66) is bonded in a distorted single-bond geometry to one C(183) and one H(46) atom. The C(66)-C(183) bond length is 1.41 Å. The C(66)-H(46) bond length is 1.08 Å. In the sixty-seventh C site, C(67) is bonded in a distorted single-bond geometry to one C(184) and one H(4,47,74) atom. The C(67)-C(184) bond length is 1.41 Å. The C(67)-H(4,47,74) 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(184), one C(69), and one H(48) atom. The C(68)-C(184) bond length is 1.41 Å. The C(68)-C(69) bond length is 1.41 Å. The C(68)-H(48) bond length is 1.08 Å. In the sixty-ninth C site, C(69) is bonded in a distorted trigonal planar geometry to one C(183), one C(68), and one H(49) atom. The C(69)-C(183) bond length is 1.41 Å. The C(69)-H(49) bond length is 1.08 Å. In the seventieth C site, C(70) is bonded in a distorted single-bond geometry to one C(185), one C(71), and one H(50) atom. The C(70)-C(185) bond length is 1.41 Å. The C(70)-C(71) bond length is 1.42 Å. The C(70)-H(50) bond length is 1.08 Å. In the seventy-first C site, C(71) is bonded in a trigonal planar geometry to one C(186), one C(70), and one C(72) atom. The C(71)-C(186) bond length is 1.42 Å. The C(71)-C(72) bond length is 1.52 Å. In the seventy-second C site, C(72) is bonded in a trigonal planar geometry to one C(71), one C(73), and one C(77) atom. The C(72)-C(73) bond length is 1.41 Å. The C(72)-C(77) bond length is 1.41 Å. In the seventy-third C site, C(73) is bonded in a distorted single-bond geometry to one C(72), one C(74), and one H(51) atom. The C(73)-C(74) bond length is 1.41 Å. The C(73)-H(51) 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(73), one C(75), and one H(52) atom. The C(74)-C(75) bond length is 1.41 Å. The C(74)-H(52) bond length is 1.08 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(78) atom. The C(75)-C(76) bond length is 1.41 Å. The C(75)-C(78) 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(53) atom. The C(76)-C(77) bond length is 1.41 Å. The C(76)-H(53) bond length is 1.08 Å. In the seventy-seventh C site, C(77) is bonded in a distorted trigonal planar geometry to one C(72), one C(76), and one H(54) atom. The C(77)-H(54) bond length is 1.08 Å. In the seventy-eighth C site, C(78) is bonded in a water-like geometry to one C(75), one O(11), and one O(12) atom. The C(78)-O(11) bond length is 1.26 Å. The C(78)-O(12) bond length is 1.26 Å. In the seventy-ninth C site, C(79) is bonded in a distorted single-bond geometry to one C(190) and one H(55) atom. The C(79)-C(190) bond length is 1.40 Å. The C(79)-H(55) bond length is 1.08 Å. In the eightieth C site, C(80) is bonded in a distorted single-bond geometry to one C(189) and one H(56) atom. The C(80)-C(189) bond length is 1.41 Å. The C(80)-H(56) 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(195), one C(82), and one H(57) atom. The C(81)-C(195) bond length is 1.41 Å. The C(81)-C(82) bond length is 1.42 Å. The C(81)-H(57) bond length is 1.08 Å. In the eighty-second C site, C(82) is bonded in a trigonal planar geometry to one C(196), one C(81), and one C(83) atom. The C(82)-C(196) bond length is 1.42 Å. The C(82)-C(83) bond length is 1.52 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(88) atom. The C(83)-C(84) bond length is 1.41 Å. The C(83)-C(88) bond length is 1.41 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(58) atom. The C(84)-C(85) bond length is 1.41 Å. The C(84)-H(58) bond length is 1.08 Å. In the eighty-fifth C site, C(85) is bonded in a distorted trigonal planar geometry to one C(84), one C(86), and one H(59) atom. The C(85)-C(86) bond length is 1.41 Å. The C(85)-H(59) bond length is 1.08 Å. In the eighty-sixth C site, C(86) is bonded in a trigonal planar geometry to one C(85), one C(87), and one C(89) atom. The C(86)-C(87) bond length is 1.41 Å. The C(86)-C(89) bond length is 1.51 Å. In the eighty-seventh C site, C(87) is bonded in a distorted single-bond geometry to one C(86) and one H(60) atom. The C(87)-H(60) 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(83) and one H(61) atom. The C(88)-H(61) bond length is 1.08 Å. In the eighty-ninth C site, C(89) is bonded in a water-like geometry to one C(86), one O(13), and one O(14) atom. The C(89)-O(13) bond length is 1.25 Å. The C(89)-O(14) bond length is 1.25 Å. In the ninetieth C site, C(90) is bonded in a distorted single-bond geometry to one C(199); one C(91); and one H(62,71) atom. The C(90)-C(199) bond length is 1.41 Å. The C(90)-C(91) bond length is 1.40 Å. The C(90)-H(62,71) bond length is 1.08 Å. In the ninety-first C site, C(91) is bonded in a distorted trigonal planar geometry to one C(200), one C(90), and one H(63) atom. The C(91)-C(200) bond length is 1.40 Å. The C(91)-H(63) bond length is 1.08 Å. In the ninety-second C site, C(92) is bonded in a distorted single-bond geometry to one C(200) and one H(64) atom. The C(92)-C(200) bond length is 1.40 Å. The C(92)-H(64) 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(199) and one H(65,103) atom. The C(93)-C(199) bond length is 1.41 Å. The C(93)-H(65,103) bond length is 1.08 Å. In the ninety-fourth C site, C(94) is bonded in a distorted trigonal planar geometry to one C(205), one C(95), and one H(66) atom. The C(94)-C(205) bond length is 1.41 Å. The C(94)-C(95) bond length is 1.42 Å. The C(94)-H(66) bond length is 1.08 Å. In the ninety-fifth C site, C(95) is bonded in a trigonal planar geometry to one C(206), one C(94), and one C(96) atom. The C(95)-C(206) bond length is 1.42 Å. The C(95)-C(96) bond length is 1.52 Å. In the ninety-sixth C site, C(96) is bonded in a trigonal planar geometry to one C(101), one C(95), and one C(97) atom. The C(96)-C(101) bond length is 1.41 Å. The C(96)-C(97) bond length is 1.41 Å. In the ninety-seventh C site, C(97) is bonded in a distorted single-bond geometry to one C(96), one C(98), and one H(67) atom. The C(97)-C(98) bond length is 1.41 Å. The C(97)-H(67) bond length is 1.08 Å. In the ninety-eighth C site, C(98) is bonded in a distorted trigonal planar geometry to one C(97), one C(99), and one H(68) atom. The C(98)-C(99) bond length is 1.41 Å. The C(98)-H(68) 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), one C(102), and one C(98) atom. The C(99)-C(100) bond length is 1.41 Å. The C(99)-C(102) bond length is 1.51 Å. In the one hundredth C site, C(100) is bonded in a distorted single-bond geometry to one C(101), one C(99), and one H(69) atom. The C(100)-C(101) bond length is 1.41 Å. The C(100)-H(69) bond length is 1.08 Å. In the one hundred and first C site, C(101) is bonded in a distorted trigonal planar geometry to one C(100); one C(96); and one H(43,70) atom. The C(101)-H(43,70) bond length is 1.08 Å. In the one hundred and second C site, C(102) is bonded in a water-like geometry to one C(99), one O(15), and one O(16) atom. The C(102)-O(15) bond length is 1.26 Å. The C(102)-O(16) bond length is 1.26 Å. In the one hundred and third C site, C(103) is bonded in a distorted single-bond geometry to one C(104); one C(209); and one H(62,71) atom. The C(103)-C(104) bond length is 1.40 Å. The C(103)-C(209) bond length is 1.41 Å. The C(103)-H(62,71) bond length is 1.08 Å. In the one hundred and fourth C site, C(104) is bonded in a distorted trigonal planar geometry to one C(103), one C(210), and one H(72) atom. The C(104)-C(210) bond length is 1.41 Å. The C(104)-H(72) bond length is 1.08 Å. In the one hundred and fifth C site, C(105) is bonded in a distorted single-bond geometry to one C(213) and one H(73) atom. The C(105)-C(213) bond length is 1.41 Å. The C(105)-H(73) bond length is 1.08 Å. In the one hundred and sixth C site, C(106) is bonded in a distorted single-bond geometry to one C(214) and one H(4,47,74) atom. The C(106)-C(214) bond length is 1.41 Å. The C(106)-H(4,47,74) bond length is 1.08 Å. In the one hundred and seventh C site, C(107) is bonded in a distorted trigonal planar geometry to one C(108), one C(214), and one H(75) atom. The C(107)-C(108) bond length is 1.41 Å. The C(107)-C(214) bond length is 1.41 Å. The C(107)-H(75) bond length is 1.08 Å. In the one hundred and eighth C site, C(108) is bonded in a distorted trigonal planar geometry to one C(107), one C(213), and one H(76) atom. The C(108)-C(213) bond length is 1.41 Å. The C(108)-H(76) bond length is 1.08 Å. In the one hundred and ninth C site, C(109) is bonded in a distorted single-bond geometry to one C(110), one C(215), and one H(77) atom. The C(109)-C(110) bond length is 1.42 Å. The C(109)-C(215) bond length is 1.41 Å. The C(109)-H(77) bond length is 1.08 Å. In the one hundred and tenth C site, C(110) is bonded in a trigonal planar geometry to one C(109), one C(111), and one C(216) atom. The C(110)-C(111) bond length is 1.52 Å. The C(110)-C(216) bond length is 1.42 Å. In the one hundred and eleventh C site, C(111) is bonded in a trigonal planar geometry to one C(110), one C(112), and one C(116) atom. The C(111)-C(112) bond length is 1.41 Å. The C(111)-C(116) bond length is 1.41 Å. In the one hundred and twelfth C site, C(112) is bonded in a distorted single-bond geometry to one C(111), one C(113), and one H(78) atom. The C(112)-C(113) bond length is 1.41 Å. The C(112)-H(78) bond length is 1.08 Å. In the one hundred and thirteenth C site, C(113) is bonded in a distorted trigonal planar geometry to one C(112), one C(114), and one H(79) atom. The C(113)-C(114) bond length is 1.41 Å. The C(113)-H(79) bond length is 1.08 Å. In the one hundred and fourteenth C site, C(114) is bonded in a trigonal planar geometry to one C(113), one C(115), and one C(117) atom. The C(114)-C(115) bond length is 1.41 Å. The C(114)-C(117) bond length is 1.51 Å. In the one hundred and fifteenth C site, C(115) is bonded in a distorted single-bond geometry to one C(114), one C(116), and one H(80) atom. The C(115)-C(116) bond length is 1.41 Å. The C(115)-H(80) bond length is 1.08 Å. In the one hundred and sixteenth C site, C(116) is bonded in a distorted trigonal planar geometry to one C(111), one C(115), and one H(81) atom. The C(116)-H(81) bond length is 1.08 Å. In the one hundred and seventeenth C site, C(117) is bonded in a water-like geometry to one C(114), one O(17), and one O(18) atom. The C(117)-O(17) bond length is 1.26 Å. The C(117)-O(18) bond length is 1.26 Å. In the one hundred and eighteenth C site, C(118) is bonded in a distorted single-bond geometry to one C(119), one C(189), and one H(82) atom. The C(118)-C(119) bond length is 1.40 Å. The C(118)-C(189) bond length is 1.41 Å. The C(118)-H(82) bond length is 1.08 Å. In the one hundred and nineteenth C site, C(119) is bonded in a distorted trigonal planar geometry to one C(118), one C(190), and one H(83) atom. The C(119)-C(190) bond length is 1.41 Å. The C(119)-H(83) bond length is 1.08 Å. In the one hundred and twentieth C site, C(120) is bonded in a distorted single-bond geometry to one C(193) and one H(14,84,93) atom. The C(120)-C(193) bond length is 1.41 Å. The C(120)-H(14,84,93) bond length is 1.08 Å. In the one hundred and twenty-first C site, C(121) is bonded in a distorted single-bond geometry to one C(194) and one H(85) atom. The C(121)-C(194) bond length is 1.41 Å. The C(121)-H(85) bond length is 1.08 Å. In the one hundred and twenty-second C site, C(122) is bonded in a distorted trigonal planar geometry to one C(123), one C(194), and one H(86) atom. The C(122)-C(123) bond length is 1.41 Å. The C(122)-C(194) bond length is 1.41 Å. The C(122)-H(86) bond length is 1.08 Å. In the one hundred and twenty-third C site, C(123) is bonded in a distorted trigonal planar geometry to one C(122), one C(193), and one H(87) atom. The C(123)-C(193) bond length is 1.41 Å. The C(123)-H(87) bond length is 1.08 Å. In the one hundred and twenty-fourth C site, C(124) is bonded in a distorted single-bond geometry to one C(125), one C(195), and one H(88) atom. The C(124)-C(125) bond length is 1.42 Å. The C(124)-C(195) bond length is 1.41 Å. The C(124)-H(88) bond length is 1.08 Å. In the one hundred and twenty-fifth C site, C(125) is bonded in a trigonal planar geometry to one C(124), one C(126), and one C(196) atom. The C(125)-C(126) bond length is 1.52 Å. The C(125)-C(196) bond length is 1.42 Å. In the one hundred and twenty-sixth C site, C(126) is bonded in a trigonal planar geometry to one C(125), one C(127), and one C(131) atom. The C(126)-C(127) bond length is 1.41 Å. The C(126)-C(131) bond length is 1.41 Å. In the one hundred and twenty-seventh C site, C(127) is bonded in a distorted single-bond geometry to one C(126), one C(128), and one H(89) atom. The C(127)-C(128) bond length is 1.41 Å. The C(127)-H(89) bond length is 1.08 Å. In the one hundred and twenty-eighth C site, C(128) is bonded in a distorted trigonal planar geometry to one C(127), one C(129), and one H(90) atom. The C(128)-C(129) bond length is 1.41 Å. The C(128)-H(90) bond length is 1.08 Å. In the one hundred and twenty-ninth C site, C(129) is bonded in a trigonal planar geometry to one C(128), one C(130), and one C(132) atom. The C(129)-C(130) bond length is 1.41 Å. The C(129)-C(132) bond length is 1.51 Å. In the one hundred and thirtieth C site, C(130) is bonded in a distorted single-bond geometry to one C(129), one C(131), and one H(91) atom. The C(130)-C(131) bond length is 1.41 Å. The C(130)-H(91) bond length is 1.08 Å. In the one hundred and thirty-first C site, C(131) is bonded in a distorted trigonal planar geometry to one C(126), one C(130), and one H(92) atom. The C(131)-H(92) bond length is 1.08 Å. In the one hundred and thirty-second C site, C(132) is bonded in a water-like geometry to one C(129), one O(19), and one O(20) atom. The C(132)-O(19) bond length is 1.26 Å. The C(132)-O(20) bond length is 1.26 Å. In the one hundred and thirty-third C site, C(133) is bonded in a distorted single-bond geometry to one C(203) and one H(14,84,93) atom. The C(133)-C(203) bond length is 1.41 Å. The C(133)-H(14,84,93) bond length is 1.08 Å. In the one hundred and thirty-fourth C site, C(134) is bonded in a distorted single-bond geometry to one C(204) and one H(94) atom. The C(134)-C(204) bond length is 1.41 Å. The C(134)-H(94) bond length is 1.08 Å. In the one hundred and thirty-fifth C site, C(135) is bonded in a distorted trigonal planar geometry to one C(136), one C(204), and one H(95) atom. The C(135)-C(136) bond length is 1.41 Å. The C(135)-C(204) bond length is 1.41 Å. The C(135)-H(95) bond length is 1.08 Å. In the one hundred and thirty-sixth C site, C(136) is bonded in a distorted trigonal planar geometry to one C(135), one C(203), and one H(96) atom. The C(136)-C(203) bond length is 1.41 Å. The C(136)-H(96) bond length is 1.08 Å. In the one hundred and thirty-seventh C site, C(137) is bonded in a distorted single-bond geometry to one C(138), one C(205), and one H(97) atom. The C(137)-C(138) bond length is 1.42 Å. The C(137)-C(205) bond length is 1.41 Å. The C(137)-H(97) bond length is 1.08 Å. In the one hundred and thirty-eighth C site, C(138) is bonded in a trigonal planar geometry to one C(137), one C(139), and one C(206) atom. The C(138)-C(139) bond length is 1.52 Å. The C(138)-C(206) bond length is 1.42 Å. In the one hundred and thirty-ninth C site, C(139) is bonded in a trigonal planar geometry to one C(138), one C(140), and one C(144) atom. The C(139)-C(140) bond length is 1.42 Å. The C(139)-C(144) bond length is 1.41 Å. In the one hundred and fortieth C site, C(140) is bonded in a distorted single-bond geometry to one C(139), one C(141), and one H(98) atom. The C(140)-C(141) bond length is 1.41 Å. The C(140)-H(98) bond length is 1.08 Å. In the one hundred and forty-first C site, C(141) is bonded in a distorted trigonal planar geometry to one C(140), one C(142), and one H(99) atom. The C(141)-C(142) bond length is 1.41 Å. The C(141)-H(99) bond length is 1.08 Å. In the one hundred and forty-second C site, C(142) is bonded in a trigonal planar geometry to one C(141), one C(143), and one C(145) atom. The C(142)-C(143) bond length is 1.41 Å. The C(142)-C(145) bond length is 1.51 Å. In the one hundred and forty-third C site, C(143) is bonded in a distorted single-bond geometry to one C(142) and one H(21,100) atom. The C(143)-H(21,100) bond length is 1.08 Å. In the one hundred and forty-fourth C site, C(144) is bonded in a distorted single-bond geometry to one C(139) and one H(22,101,108) atom. The C(144)-H(22,101,108) bond length is 1.08 Å. In the one hundred and forty-fifth C site, C(145) is bonded in a water-like geometry to one C(142), one O(21), and one O(22) atom. The C(145)-O(21) bond length is 1.26 Å. The C(145)-O(22) bond length is 1.26 Å. In the one hundred and forty-sixth C site, C(146) is bonded in a distorted single-bond geometry to one C(210) and one H(102) atom. The C(146)-C(210) bond length is 1.40 Å. The C(146)-H(102) bond length is 1.08 Å. In the one hundred and forty-seventh C site, C(147) is bonded in a distorted single-bond geometry to one C(209) and one H(65,103) atom. The C(147)-C(209) bond length is 1.41 Å. The C(147)-H(65,103) bond length is 1.08 Å. In the one hundred and forty-eighth C site, C(148) is bonded in a distorted single-bond geometry to one C(149); one C(215); and one H(18,104) atom. The C(148)-C(149) bond length is 1.42 Å. The C(148)-C(215) bond length is 1.41 Å. The C(148)-H(18,104) bond length is 1.08 Å. In the one hundred and forty-ninth C site, C(149) is bonded in a trigonal planar geometry to one C(148), one C(150), and one C(216) atom. The C(149)-C(150) bond length is 1.52 Å. The C(149)-C(216) bond length is 1.42 Å. In the one hundred and fiftieth C site, C(150) is bonded in a trigonal planar geometry to one C(149), one C(151), and one C(155) atom. The C(150)-C(151) bond length is 1.41 Å. The C(150)-C(155) bond length is 1.41 Å. In the one hundred and fifty-first C site, C(151) is bonded in a distorted single-bond geometry to one C(150), one C(152), and one H(105) atom. The C(151)-C(152) bond length is 1.41 Å. The C(151)-H(105) bond length is 1.08 Å. In the one hundred and fifty-second C site, C(152) is bonded in a distorted trigonal planar geometry to one C(151); one C(153); and one H(34,106) atom. The C(152)-C(153) bond length is 1.41 Å. The C(152)-H(34,106) bond length is 1.08 Å. In the one hundred and fifty-third C site, C(153) is bonded in a trigonal planar geometry to one C(152), one C(154), and one C(156) atom. The C(153)-C(154) bond length is 1.41 Å. The C(153)-C(156) bond length is 1.51 Å. In the one hundred and fifty-fourth C site, C(154) is bonded in a distorted single-bond geometry to one C(153) and one H(28,35,107) atom. The C(154)-H(28,35,107) bond length is 1.08 Å. In the one hundred and fifty-fifth C site, C(155) is bonded in a distorted single-bond geometry to one C(150) and one H(22,101,108) atom. The C(155)-H(22,101,108) bond length is 1.08 Å. In the one hundred and fifty-sixth C site, C(156) is bonded in a water-like geometry to one C(153), one O(23), and one O(24) atom. The C(156)-O(23) bond length is 1.25 Å. The C(156)-O(24) bond length is 1.26 Å. In the one hundred and fifty-seventh C site, C(157) is bonded in a single-bond geometry to one C(158), one C(168), and one H(109) atom. The C(157)-C(158) bond length is 1.41 Å. The C(157)-C(168) bond length is 1.41 Å. The C(157)-H(109) bond length is 1.08 Å. In the one hundred and fifty-eighth C site, C(158) is bonded in a trigonal planar geometry to one C(157), one C(159), and one C(177) atom. The C(158)-C(159) bond length is 1.51 Å. The C(158)-C(177) bond length is 1.41 Å. In the one hundred and fifty-ninth C site, C(159) is bonded in a trigonal planar geometry to one C(1), one C(158), and one C(43) atom. In the one hundred and sixtieth C site, C(160) is bonded in a trigonal planar geometry to one C(161), one C(2), and one C(42) atom. The C(160)-C(161) bond length is 1.49 Å. In the one hundred and sixty-first C site, C(161) is bonded in a distorted water-like geometry to one C(160), one O(25), and one O(26) atom. The C(161)-O(25) bond length is 1.25 Å. The C(161)-O(26) bond length is 1.26 Å. In the one hundred and sixty-second C site, C(162) is bonded in a distorted water-like geometry to one C(163), one O(27), and one O(28) atom. The C(162)-C(163) bond length is 1.50 Å. The C(162)-O(27) bond length is 1.25 Å. The C(162)-O(28) bond length is 1.25 Å. In the one hundred and sixty-third C site, C(163) is bonded in a trigonal planar geometry to one C(162), one C(3), and one C(6) atom. In the one hundred and sixty-fourth C site, C(164) is bonded in a trigonal planar geometry to one C(165), one C(4), and one C(5) atom. The C(164)-C(165) bond length is 1.51 Å. In the one hundred and sixty-fifth C site, C(165) is bonded in a trigonal planar geometry to one C(164), one C(44), and one C(7) atom. In the one hundred and sixty-sixth C site, C(166) is bonded in a single-bond geometry to one C(45), one C(8), and one H(110) atom. The C(166)-H(110) bond length is 1.08 Å. In the one hundred and sixty-seventh C site, C(167) is bonded in a single-bond geometry to one C(168), one C(178), and one H(111) atom. The C(167)-C(168) bond length is 1.41 Å. The C(167)-C(178) bond length is 1.41 Å. The C(167)-H(111) bond length is 1.08 Å. In the one hundred and sixty-eighth C site, C(168) is bonded in a trigonal planar geometry to one C(157), one C(167), and one C(169) atom. The C(168)-C(169) bond length is 1.51 Å. In the one hundred and sixty-ninth C site, C(169) is bonded in a trigonal planar geometry to one C(16), one C(168), and one C(54) atom. In the one hundred and seventieth C site, C(170) is bonded in a trigonal planar geometry to one C(17), one C(171), and one C(53) atom. The C(170)-C(171) bond length is 1.49 Å. In the one hundred and seventy-first C site, C(171) is bonded in a distorted water-like geometry to one C(170), one O(29), and one O(30) atom. The C(171)-O(29) bond length is 1.25 Å. The C(171)-O(30) bond length is 1.26 Å. In the one hundred and seventy-second C site, C(172) is bonded in a distorted water-like geometry to one C(173), one O(31), and one O(32) atom. The C(172)-C(173) bond length is 1.50 Å. The C(172)-O(31) bond length is 1.25 Å. The C(172)-O(32) bond length is 1.25 Å. In the one hundred and seventy-third C site, C(173) is bonded in a trigonal planar geometry to one C(172), one C(18), and one C(21) atom. In the one hundred and seventy-fourth C site, C(174) is bonded in a trigonal planar geometry to one C(175), one C(19), and one C(20) atom. The C(174)-C(175) bond length is 1.51 Å. In the one hundred and seventy-fifth C site, C(175) is bonded in a trigonal planar geometry to one C(174), one C(22), and one C(55) atom. In the one hundred and seventy-sixth C site, C(176) is bonded in a single-bond geometry to one C(23), one C(56), and one H(112) atom. The C(176)-H(112) bond length is 1.08 Å. In the one hundred and seventy-seventh C site, C(177) is bonded in a single-bond geometry to one C(158), one C(178), and one H(113) atom. The C(177)-C(178) bond length is 1.41 Å. The C(177)-H(113) bond length is 1.08 Å. In the one hundred and seventy-eighth C site, C(178) is bonded in a trigonal planar geometry to one C(167), one C(177), and one C(179) atom. The C(178)-C(179) bond length is 1.51 Å. In the one hundred and seventy-ninth C site, C(179) is bonded in a trigonal planar geometry to one C(178), one C(31), and one C(65) atom. In the one hundred and eightieth C site, C(180) is bonded in a trigonal planar geometry to one C(181), one C(32), and one C(64) atom. The C(180)-C(181) bond length is 1.49 Å. In the one hundred and eighty-first C site, C(181) is bonded in a distorted water-like geometry to one C(180), one O(33), and one O(34) atom. The C(181)-O(33) bond length is 1.25 Å. The C(181)-O(34) bond length is 1.26 Å. In the one hundred and eighty-second C site, C(182) is bonded in a distorted water-like geometry to one C(183), one O(35), and one O(36) atom. The C(182)-C(183) bond length is 1.50 Å. The C(182)-O(35) bond length is 1.25 Å. The C(182)-O(36) bond length is 1.26 Å. In the one hundred and eighty-third C site, C(183) is bonded in a trigonal planar geometry to one C(182), one C(66), and one C(69) atom. In the one hundred and eighty-fourth C site, C(184) is bonded in a trigonal planar geometry to one C(185), one C(67), and one C(68) atom. The C(184)-C(185) bond length is 1.51 Å. In the one hundred and eighty-fifth C site, C(185) is bonded in a trigonal planar geometry to one C(184), one C(33), and one C(70) atom. In the one hundred and eighty-sixth C site, C(186) is bonded in a single-bond geometry to one C(34), one C(71), and one H(114) atom. The C(186)-H(114) bond length is 1.08 Å. In the one hundred and eighty-seventh C site, C(187) is bonded in a single-bond geometry to one C(188), one C(198), and one H(115) atom. The C(187)-C(188) bond length is 1.41 Å. The C(187)-C(198) bond length is 1.41 Å. The C(187)-H(115) bond length is 1.08 Å. In the one hundred and eighty-eighth C site, C(188) is bonded in a trigonal planar geometry to one C(187), one C(189), and one C(207) atom. The C(188)-C(189) bond length is 1.51 Å. The C(188)-C(207) bond length is 1.41 Å. In the one hundred and eighty-ninth C site, C(189) is bonded in a trigonal planar geometry to one C(118), one C(188), and one C(80) atom. In the one hundred and ninetieth C site, C(190) is bonded in a trigonal planar geometry to one C(119), one C(191), and one C(79) atom. The C(190)-C(191) bond length is 1.49 Å. In the one hundred and ninety-first C site, C(191) is bonded in a distorted water-like geometry to one C(190), one O(37), and one O(38) atom. The C(191)-O(37) bond length is 1.25 Å. The C(191)-O(38) bond length is 1.26 Å. In the one hundred and ninety-second C site, C(192) is bonded in a distorted water-like geometry to one C(193), one O(39), and one O(40) atom. The C(192)-C(193) bond length is 1.50 Å. The C(192)-O(39) bond length is 1.25 Å. The C(192)-O(40) bond length is 1.25 Å. In the one hundred and ninety-third C site, C(193) is bonded in a trigonal planar geometry to one C(120), one C(123), and one C(192) atom. In the one hundred and ninety-fourth C site, C(194) is bonded in a trigonal planar geometry to one C(121), one C(122), and one C(195) atom. The C(194)-C(195) bond length is 1.51 Å. In the one hundred and ninety-fifth C site, C(195) is bonded in a trigonal planar geometry to one C(124), one C(194), and one C(81) atom. In the one hundred and ninety-sixth C site, C(196) is bonded in a single-bond geometry to one C(125), one C(82), and one H(116) atom. The C(196)-H(116) bond length is 1.08 Å. In the one hundred and ninety-seventh C site, C(197) is bonded in a distorted single-bond geometry to one C(198), one C(208), and one H(117) atom. The C(197)-C(198) bond length is 1.41 Å. The C(197)-C(208) bond length is 1.41 Å. The C(197)-H(117) bond length is 1.08 Å. In the one hundred and ninety-eighth C site, C(198) is bonded in a trigonal planar geometry to one C(187), one C(197), and one C(199) atom. The C(198)-C(199) bond length is 1.51 Å. In the one hundred and ninety-ninth C site, C(199) is bonded in a trigonal planar geometry to one C(198), one C(90), and one C(93) atom. In the two hundredth C site, C(200) is bonded in a trigonal planar geometry to one C(201), one C(91), and one C(92) atom. The C(200)-C(201) bond length is 1.49 Å. In the two hundred and first C site, C(201) is bonded in a distorted water-like geometry to one C(200), one O(41), and one O(42) atom. The C(201)-O(41) bond length is 1.25 Å. The C(201)-O(42) bond length is 1.26 Å. In the two hundred and second C site, C(202) is bonded in a distorted water-like geometry to one C(203), one O(43), and one O(44) atom. The C(202)-C(203) bond length is 1.50 Å. The C(202)-O(43) bond length is 1.25 Å. The C(202)-O(44) bond length is 1.25 Å. In the two hundred and third C site, C(203) is bonded in a trigonal planar geometry to one C(133), one C(136), and one C(202) atom. In the two hundred and fourth C site, C(204) is bonded in a trigonal planar geometry to one C(134), one C(135), and one C(205) atom. The C(204)-C(205) bond length is 1.51 Å. In the two hundred and fifth C site, C(205) is bonded in a trigonal planar geometry to one C(137), one C(204), and one C(94) atom. In the two hundred and sixth C site, C(206) is bonded in a single-bond geometry to one C(138), one C(95), and one H(118) atom. The C(206)-H(118) bond length is 1.08 Å. In the two hundred and seventh C site, C(207) is bonded in a distorted single-bond geometry to one C(188), one C(208), and one H(119) atom. The C(207)-C(208) bond length is 1.41 Å. The C(207)-H(119) bond length is 1.08 Å. In the two hundred and eighth C site, C(208) is bonded in a trigonal planar geometry to one C(197), one C(207), and one C(209) atom. The C(208)-C(209) bond length is 1.51 Å. In the two hundred and ninth C site, C(209) is bonded in a trigonal planar geometry to one C(103), one C(147), and one C(208) atom. In the two hundred and tenth C site, C(210) is bonded in a trigonal planar geometry to one C(104), one C(146), and one C(211) atom. The C(210)-C(211) bond length is 1.49 Å. In the two hundred and eleventh C site, C(211) is bonded in a distorted water-like geometry to one C(210), one O(45), and one O(46) atom. The C(211)-O(45) bond length is 1.25 Å. The C(211)-O(46) bond length is 1.26 Å. In the two hundred and twelfth C site, C(212) is bonded in a distorted water-like geometry to one C(213), one O(47), and one O(48) atom. The C(212)-C(213) bond length is 1.50 Å. The C(212)-O(47) bond length is 1.25 Å. The C(212)-O(48) bond length is 1.25 Å. In the two hundred and thirteenth C site, C(213) is bonded in a trigonal planar geometry to one C(105), one C(108), and one C(212) atom. In the two hundred and fourteenth C site, C(214) is bonded in a trigonal planar geometry to one C(106), one C(107), and one C(215) atom. The C(214)-C(215) bond length is 1.51 Å. In the two hundred and fifteenth C site, C(215) is bonded in a trigonal planar geometry to one C(109), one C(148), and one C(214) atom. In the two hundred and sixteenth C site, C(216) is bonded in a single-bond geometry to one C(110), one C(149), and one H(120) atom. The C(216)-H(120) bond length is 1.08 Å. There are one hundred and 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. In the fourth H site, H(4,47,74) 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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) 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(17) atom. In the fourteenth H site, H(14,84,93) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(18,104) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the twentieth H site, H(20,41) is bonded in a single-bond geometry to one C(26) atom. In the twenty-first H site, H(21,100) is bonded in a single-bond geometry to one C(28) atom. In the twenty-second H site, H(22,101,108) is bonded in a single-bond geometry to one C(29) atom. In the twenty-third H site, H(23,45) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(24,44) is bonded in a single-bond geometry to one C(32) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(33) 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(37) atom. In the twenty-eighth H site, H(28,35,107) 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(40) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(42) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(43) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(44) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(47) atom. In the thirty-fourth H site, H(34,106) is bonded in a single-bond geometry to one C(48) atom. In the thirty-fifth H site, H(36) is bonded in a single-bond geometry to one C(51) atom. In the thirty-sixth H site, H(37) is bonded in a single-bond geometry to one C(53) atom. In the thirty-seventh H site, H(38) is bonded in a single-bond geometry to one C(54) atom. In the thirty-eighth H site, H(39) is bonded in a single-bond geometry to one C(55) atom. In the thirty-ninth H site, H(40) is bonded in a single-bond geometry to one C(58) atom. In the fortieth H site, H(42) is bonded in a single-bond geometry to one C(61) atom. In the forty-first H site, H(43,70) is bonded in a single-bond geometry to one C(62) atom. In the forty-second H site, H(46) is bonded in a single-bond geometry to one C(66) atom. In the forty-third H site, H(48) is bonded in a single-bond geometry to one C(68) atom. In the forty-fourth H site, H(49) is bonded in a single-bond geometry to one C(69) atom. In the forty-fifth H site, H(50) is bonded in a single-bond geometry to one C(70) atom. In the forty-sixth H site, H(51) is bonded in a single-bond geometry to one C(73) atom. In the forty-seventh H site, H(52) is bonded in a single-bond geometry to one C(74) atom. In the forty-eighth H site, H(53) is bonded in a single-bond geometry to one C(76) atom. In the forty-ninth H site, H(54) is bonded in a single-bond geometry to one C(77) atom. In the fiftieth H site, H(55) is bonded in a single-bond geometry to one C(79) atom. In the fifty-first H site, H(56) is bonded in a single-bond geometry to one C(80) atom. In the fifty-second H site, H(57) is bonded in a single-bond geometry to one C(81) atom. In the fifty-third H site, H(58) is bonded in a single-bond geometry to one C(84) atom. In the fifty-fourth H site, H(59) is bonded in a single-bond geometry to one C(85) atom. In the fifty-fifth H site, H(60) is bonded in a single-bond geometry to one C(87) atom. In the fifty-sixth H site, H(61) is bonded in a single-bond geometry to one C(88) atom. In the fifty-seventh H site, H(62,71) is bonded in a single-bond geometry to one C(90) atom. In the fifty-eighth H site, H(63) is bonded in a single-bond geometry to one C(91) atom. In the fifty-ninth H site, H(64) is bonded in a single-bond geometry to one C(92) atom. In the sixtieth H site, H(65,103) is bonded in a single-bond geometry to one C(93) atom. In the sixty-first H site, H(66) is bonded in a single-bond geometry to one C(94) atom. In the sixty-second H site, H(67) is bonded in a single-bond geometry to one C(97) atom. In the sixty-third H site, H(68) is bonded in a single-bond geometry to one C(98) atom. In the sixty-fourth H site, H(69) is bonded in a single-bond geometry to one C(100) atom. In the sixty-fifth H site, H(72) is bonded in a single-bond geometry to one C(104) atom. In the sixty-sixth H site, H(73) is bonded in a single-bond geometry to one C(105) atom. In the sixty-seventh H site, H(75) is bonded in a single-bond geometry to one C(107) atom. In the sixty-eighth H site, H(76) is bonded in a single-bond geometry to one C(108) atom. In the sixty-ninth H site, H(77) is bonded in a single-bond geometry to one C(109) atom. In the seventieth H site, H(78) is bonded in a single-bond geometry to one C(112) atom. In the seventy-first H site, H(79) is bonded in a single-bond geometry to one C(113) atom. In the seventy-second H site, H(80) is bonded in a single-bond geometry to one C(115) atom. In the seventy-third H site, H(81) is bonded in a single-bond geometry to one C(116) atom. In the seventy-fourth H site, H(82) is bonded in a single-bond geometry to one C(118) atom. In the seventy-fifth H site, H(83) is bonded in a single-bond geometry to one C(119) atom. In the seventy-sixth H site, H(85) is bonded in a single-bond geometry to one C(121) atom. In the seventy-seventh H site, H(86) is bonded in a single-bond geometry to one C(122) atom. In the seventy-eighth H site, H(87) is bonded in a single-bond geometry to one C(123) atom. In the seventy-ninth H site, H(88) is bonded in a single-bond geometry to one C(124) atom. In the eightieth H site, H(89) is bonded in a single-bond geometry to one C(127) atom. In the eighty-first H site, H(90) is bonded in a single-bond geometry to one C(128) atom. In the eighty-second H site, H(91) is bonded in a single-bond geometry to one C(130) atom. In the eighty-third H site, H(92) is bonded in a single-bond geometry to one C(131) atom. In the eighty-fourth H site, H(94) is bonded in a single-bond geometry to one C(134) atom. In the eighty-fifth H site, H(95) is bonded in a single-bond geometry to one C(135) atom. In the eighty-sixth H site, H(96) is bonded in a single-bond geometry to one C(136) atom. In the eighty-seventh H site, H(97) is bonded in a single-bond geometry to one C(137) atom. In the eighty-eighth H site, H(98) is bonded in a single-bond geometry to one C(140) atom. In the eighty-ninth H site, H(99) is bonded in a single-bond geometry to one C(141) atom. In the ninetieth H site, H(102) is bonded in a single-bond geometry to one C(146) atom. In the ninety-first H site, H(105) is bonded in a single-bond geometry to one C(151) atom. In the ninety-second H site, H(109) is bonded in a single-bond geometry to one C(157) atom. In the ninety-third H site, H(110) is bonded in a single-bond geometry to one C(166) atom. In the ninety-fourth H site, H(111) is bonded in a single-bond geometry to one C(167) atom. In the ninety-fifth H site, H(112) is bonded in a single-bond geometry to one C(176) atom. In the ninety-sixth H site, H(113) is bonded in a single-bond geometry to one C(177) atom. In the ninety-seventh H site, H(114) is bonded in a single-bond geometry to one C(186) atom. In the ninety-eighth H site, H(115) is bonded in a single-bond geometry to one C(187) atom. In the ninety-ninth H site, H(116) is bonded in a single-bond geometry to one C(196) atom. In the one hundredth H site, H(117) is bonded in a single-bond geometry to one C(197) atom. In the one hundred and first H site, H(118) is bonded in a single-bond geometry to one C(206) atom. In the one hundred and second H site, H(119) is bonded in a single-bond geometry to one C(207) atom. In the one hundred and third H site, H(120) is bonded in a single-bond geometry to one C(216) atom. There are forty-eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one In(6) and one C(15) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(6) and one C(15) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(5) and one C(30) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(5) and one C(30) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one In(4) and one C(41) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one In(4) and one C(41) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one In(6) and one C(52) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one In(6) and one C(52) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one In(5) and one C(63) atom. In the tenth O site, O(10) is bonded in an L-shaped geometry to one In(5) and one C(63) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one In(4) and one C(78) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one In(4) and one C(78) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one In(3) and one C(89) atom. In the fourteenth O site, O(14) is bonded in an L-shaped geometry to one In(3) and one C(89) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one In(2) and one C(102) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one In(2) and one C(102) atom. In the seventeenth O site, O(17) is bonded in an L-shaped geometry to one In(1) and one C(117) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one In(1) and one C(117) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one In(3) and one C(132) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one In(3) and one C(132) atom. In the twenty-first O site, O(21) is bonded in an L-shaped geometry to one In(2) and one C(145) atom. In the twenty-second O site, O(22) is bonded in an L-shaped geometry to one In(2) and one C(145) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one In(1) and one C(156) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one In(1) and one C(156) atom. In the twenty-fifth O site, O(25) is bonded in an L-shaped geometry to one In(1) and one C(161) atom. In the twenty-sixth O site, O(26) is bonded in an L-shaped geometry to one In(1) and one C(161) atom. In the twenty-seventh O site, O(27) is bonded in an L-shaped geometry to one In(1) and one C(162) atom. In the twenty-eighth O site, O(28) is bonded in an L-shaped geometry to one In(1) and one C(162) atom. In the twenty-ninth O site, O(29) is bonded in an L-shaped geometry to one In(2) and one C(171) atom. In the thirtieth O site, O(30) is bonded in an L-shaped geometry to one In(2) and one C(171) atom. In the thirty-first O site, O(31) is bonded in an L-shaped geometry to one In(2) and one C(172) atom. In the thirty-second O site, O(32) is bonded in an L-shaped geometry to one In(2) and one C(172) atom. In the thirty-third O site, O(33) is bonded in an L-shaped geometry to one In(3) and one C(181) atom. In the thirty-fourth O site, O(34) is bonded in an L-shaped geometry to one In(3) and one C(181) atom. In the thirty-fifth O site, O(35) is bonded in an L-shaped geometry to one In(3) and one C(182) atom. In the thirty-sixth O site, O(36) is bonded in an L-shaped geometry to one In(3) and one C(182) atom. In the thirty-seventh O site, O(37) is bonded in an L-shaped geometry to one In(4) and one C(191) atom. In the thirty-eighth O site, O(38) is bonded in an L-shaped geometry to one In(4) and one C(191) atom. In the thirty-ninth O site, O(39) is bonded in an L-shaped geometry to one In(4) and one C(192) atom. In the fortieth O site, O(40) is bonded in an L-shaped geometry to one In(4) and one C(192) atom. In the forty-first O site, O(41) is bonded in an L-shaped geometry to one In(5) and one C(201) atom. In the forty-second O site, O(42) is bonded in an L-shaped geometry to one In(5) and one C(201) atom. In the forty-third O site, O(43) is bonded in an L-shaped geometry to one In(5) and one C(202) atom. In the forty-fourth O site, O(44) is bonded in an L-shaped geometry to one In(5) and one C(202) atom. In the forty-fifth O site, O(45) is bonded in an L-shaped geometry to one In(6) and one C(211) atom. In the forty-sixth O site, O(46) is bonded in an L-shaped geometry to one In(6) and one C(211) atom. In the forty-seventh O site, O(47) is bonded in an L-shaped geometry to one In(6) and one C(212) atom. In the forty-eighth O site, O(48) is bonded in an L-shaped geometry to one In(6) and one C(212) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 6 [O][C]O[In]1O[C]O1.[O][C][O].[O][C][O]. RCSR code: jcy. The MOF has largest included sphere 9.26 A, density 0.65 g/cm3, surface area 4620.56 m2/g, accessible volume 0.98 cm3/g

HUFJID_clean

AgC9N4H8 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(2), one N(3), one N(8), and one N(9) atom. The Ag(1)-N(1) bond length is 2.56 Å. The Ag(1)-N(2) bond length is 2.32 Å. The Ag(1)-N(3) bond length is 2.42 Å. The Ag(1)-N(8) bond length is 2.40 Å. The Ag(1)-N(9) bond length is 2.45 Å. In the second Ag site, Ag(2) is bonded in a rectangular see-saw-like geometry to one N(11), one N(12), one N(14), and one N(4) atom. The Ag(2)-N(11) bond length is 2.38 Å. The Ag(2)-N(12) bond length is 2.38 Å. The Ag(2)-N(14) bond length is 2.25 Å. The Ag(2)-N(4) bond length is 2.22 Å. In the third Ag site, Ag(3) is bonded in a trigonal non-coplanar geometry to one N(10), one N(16), and one N(7) atom. The Ag(3)-N(10) bond length is 2.30 Å. The Ag(3)-N(16) bond length is 2.36 Å. The Ag(3)-N(7) bond length is 2.36 Å. In the fourth Ag site, Ag(4) is bonded in a tetrahedral geometry to one N(18), one N(19), one N(5), and one N(6) atom. The Ag(4)-N(18) bond length is 2.24 Å. The Ag(4)-N(19) bond length is 2.37 Å. The Ag(4)-N(5) bond length is 2.33 Å. The Ag(4)-N(6) bond length is 2.35 Å. In the fifth Ag site, Ag(5) is bonded in a trigonal non-coplanar geometry to one N(13), one N(17), and one N(20) atom. The Ag(5)-N(13) bond length is 2.32 Å. The Ag(5)-N(17) bond length is 2.32 Å. The Ag(5)-N(20) bond length is 2.40 Å. There are forty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(1) atom. The C(1)-C(9) bond length is 1.40 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(5), and one H(2) atom. The C(2)-C(11) bond length is 1.38 Å. The C(2)-N(5) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(12), one C(9), one H(3), and one H(4) atom. The C(3)-C(12) bond length is 1.51 Å. The C(3)-C(9) bond length is 1.50 Å. The C(3)-H(3) bond length is 0.99 Å. The C(3)-H(4) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(10), and one H(5) atom. The C(4)-C(16) bond length is 1.39 Å. The C(4)-N(10) bond length is 1.34 Å. The C(4)-H(5) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a water-like geometry to one C(10), one C(8), one H(6), and one H(7) atom. The C(5)-C(10) bond length is 1.51 Å. The C(5)-C(8) bond length is 1.51 Å. The C(5)-H(6) bond length is 0.99 Å. The C(5)-H(7) bond length is 0.99 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(3), and one H(8) atom. The C(6)-C(34) bond length is 1.37 Å. The C(6)-N(3) bond length is 1.34 Å. The C(6)-H(8) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(26), one C(29), one H(10), and one H(9) atom. The C(7)-C(26) bond length is 1.50 Å. The C(7)-C(29) bond length is 1.50 Å. The C(7)-H(10) bond length is 0.99 Å. The C(7)-H(9) bond length is 0.99 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(23), one C(5), and one N(14) atom. The C(8)-C(23) bond length is 1.38 Å. The C(8)-N(14) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(4) atom. The C(9)-N(4) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(17), one C(5), and one N(12) atom. The C(10)-C(17) bond length is 1.39 Å. The C(10)-N(12) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(2), one N(10), and one H(11) atom. The C(11)-N(10) bond length is 1.34 Å. The C(11)-H(11) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(3), one C(37), and one N(11) atom. The C(12)-C(37) bond length is 1.39 Å. The C(12)-N(11) bond length is 1.34 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(18), one N(15), and one H(12) atom. The C(13)-C(18) bond length is 1.36 Å. The C(13)-N(15) bond length is 1.33 Å. The C(13)-H(12) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a water-like geometry to one C(16), one C(32), one H(13), and one H(14) atom. The C(14)-C(16) bond length is 1.52 Å. The C(14)-C(32) bond length is 1.51 Å. The C(14)-H(13) bond length is 0.99 Å. The C(14)-H(14) bond length is 0.99 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(15) atom. The C(15)-N(19) bond length is 1.34 Å. The C(15)-H(15) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(14), one C(4), and one N(5) atom. The C(16)-N(5) bond length is 1.34 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(16), and one H(16) atom. The C(17)-N(16) bond length is 1.35 Å. The C(17)-H(16) 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(13), one N(1), and one H(17) atom. The C(18)-N(1) bond length is 1.35 Å. The C(18)-H(17) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a water-like geometry to one C(20); one C(28); and two equivalent H(18,19) atoms. The C(19)-C(20) bond length is 1.51 Å. The C(19)-C(28) bond length is 1.49 Å. Both C(19)-H(18,19) bond lengths are 0.99 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(8) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(8) bond length is 1.35 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(7), and one H(20) atom. The C(21)-N(7) bond length is 1.33 Å. The C(21)-H(20) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(21) atom. The C(22)-N(8) bond length is 1.33 Å. The C(22)-H(21) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(18), and one H(22) atom. The C(23)-N(18) bond length is 1.33 Å. The C(23)-H(22) 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 N(7) and one H(23) atom. The C(24)-N(7) bond length is 1.33 Å. The C(24)-H(23) 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 N(9) and one H(24) atom. The C(25)-N(9) bond length is 1.33 Å. The C(25)-H(24) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(35), one C(7), and one N(3) atom. The C(26)-C(35) bond length is 1.38 Å. The C(26)-N(3) bond length is 1.34 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(25) atom. The C(27)-N(4) bond length is 1.35 Å. The C(27)-H(25) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(19), one C(39), and one N(1) atom. The C(28)-C(39) bond length is 1.39 Å. The C(28)-N(1) bond length is 1.34 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(30), one C(7), and one N(9) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-N(9) bond length is 1.36 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(29), one N(19), and one H(26) atom. The C(30)-N(19) bond length is 1.33 Å. The C(30)-H(26) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(20), and one H(27) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-N(20) bond length is 1.35 Å. The C(31)-H(27) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(14), one C(31), and one N(6) atom. The C(32)-N(6) bond length is 1.34 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(28) atom. The C(33)-N(2) bond length is 1.35 Å. The C(33)-H(28) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(6), one N(13), and one H(29) atom. The C(34)-N(13) bond length is 1.33 Å. The C(34)-H(29) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(13), and one H(30) atom. The C(35)-N(13) bond length is 1.34 Å. The C(35)-H(30) 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 N(14) and one H(31) atom. The C(36)-N(14) bond length is 1.33 Å. The C(36)-H(31) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(17), and one H(32) atom. The C(37)-N(17) bond length is 1.34 Å. The C(37)-H(32) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(43), one N(12), and one H(33) atom. The C(38)-C(43) bond length is 1.39 Å. The C(38)-N(12) bond length is 1.33 Å. The C(38)-H(33) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(15), and one H(34) atom. The C(39)-N(15) bond length is 1.34 Å. The C(39)-H(34) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a 3-coordinate geometry to one C(44), one N(11), and one H(35) atom. The C(40)-C(44) bond length is 1.38 Å. The C(40)-N(11) bond length is 1.34 Å. The C(40)-H(35) bond length is 0.95 Å. In the forty-first C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(36) atom. The C(41)-N(6) bond length is 1.35 Å. The C(41)-H(36) 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 N(18) and one H(37) atom. The C(42)-N(18) bond length is 1.34 Å. The C(42)-H(37) bond length is 0.95 Å. In the forty-third C site, C(43) is bonded in a distorted trigonal planar geometry to one C(38), one N(16), and one H(38) atom. The C(43)-N(16) bond length is 1.33 Å. The C(43)-H(38) 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(40), one N(17), and one H(39) atom. The C(44)-N(17) bond length is 1.33 Å. The C(44)-H(39) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(40) atom. The C(45)-N(20) bond length is 1.33 Å. The C(45)-H(40) bond length is 0.95 Å. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(18), and one C(28) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(33) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(26), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(2), one C(27), and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(16), and one C(2) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(4), one C(32), and one C(41) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(3), one C(21), and one C(24) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ag(1), one C(20), and one C(22) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ag(1), one C(25), and one C(29) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ag(3), one C(11), and one C(4) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ag(2), one C(12), and one C(40) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ag(2), one C(10), and one C(38) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(5), one C(34), and one C(35) atom. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Ag(2), one C(36), and one C(8) atom. In the fifteenth N site, N(15) is bonded in a bent 120 degrees geometry to one C(13) and one C(39) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(17), and one C(43) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one Ag(5), one C(37), and one C(44) atom. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one Ag(4), one C(23), and one C(42) atom. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one Ag(4), one C(15), and one C(30) atom. In the twentieth N site, N(20) is bonded in a trigonal planar geometry to one Ag(5), one C(31), and one C(45) atom. There are thirty-nine 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(3) 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(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(7) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(18) atom. In the eighteenth H site, H(18,19) is bonded in a single-bond geometry to one C(19) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(21) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(23) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(24) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(25) atom. In the twenty-fourth H site, H(25) is bonded in a single-bond geometry to one C(27) atom. In the twenty-fifth H site, H(26) is bonded in a single-bond geometry to one C(30) atom. In the twenty-sixth H site, H(27) is bonded in a single-bond geometry to one C(31) atom. In the twenty-seventh H site, H(28) is bonded in a single-bond geometry to one C(33) atom. In the twenty-eighth H site, H(29) is bonded in a single-bond geometry to one C(34) atom. In the twenty-ninth H site, H(30) is bonded in a single-bond geometry to one C(35) atom. In the thirtieth H site, H(31) is bonded in a single-bond geometry to one C(36) atom. In the thirty-first H site, H(32) is bonded in a single-bond geometry to one C(37) atom. In the thirty-second H site, H(33) is bonded in a single-bond geometry to one C(38) atom. In the thirty-third H site, H(34) is bonded in a single-bond geometry to one C(39) atom. In the thirty-fourth H site, H(35) is bonded in a single-bond geometry to one C(40) atom. In the thirty-fifth H site, H(36) is bonded in a single-bond geometry to one C(41) atom. In the thirty-sixth H site, H(37) is bonded in a single-bond geometry to one C(42) atom. In the thirty-seventh H site, H(38) is bonded in a single-bond geometry to one C(43) atom. In the thirty-eighth H site, H(39) is bonded in a single-bond geometry to one C(44) atom. In the thirty-ninth H site, H(40) is bonded in a single-bond geometry to one C(45) atom. Linkers: 1 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Metal clusters: 4 [Ag]. The MOF has largest included sphere 5.48 A, density 1.28 g/cm3, surface area 3877.37 m2/g, accessible volume 0.37 cm3/g

EXEMUR_clean

(C3H2)3(C5NH4)3Cd2C12H6(O2Cl)3 is Indium-derived structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of six 2,3-dimethyl-1,3-butadiene molecules; twelve n,n-dimethylprop-1-en-2-amine molecules; and two Cd2C12H6(O2Cl)3 clusters. In each Cd2C12H6(O2Cl)3 cluster, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. All Cd(1)-Cl(1) bond lengths are 2.64 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. Both Cd(2)-O(1) bond lengths are 2.46 Å. Both Cd(2)-O(2) bond lengths are 2.25 Å. Both Cd(2)-Cl(1) bond lengths are 2.54 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 O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.23 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 1.37 Å. The C(2)-C(4) 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 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.95 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(2) and one C(1) atom. Cl(1) is bonded in an L-shaped geometry to one Cd(1) and one Cd(2) atom. Linkers: 7 [O]C(=O)c1ccc(N2[CH]C=C(C3=C[CH]N(c4ccc(C([O])=O)cc4)C=C3)C=C2)cc1. Metal clusters: 2 Cl[Cd]12(Cl)(O[C]O1)O[C]O2.Cl[Cd]12(Cl)(O[C]O1)O[C]O2.Cl[Cd]12(Cl)(O[C]O1)O[C]O2.[Cd]. The MOF has largest included sphere 6.23 A, density 1.42 g/cm3, surface area 4186.97 m2/g, accessible volume 0.29 cm3/g

UMODEH24_clean

Cu(OOCC6H4COO)CH3C12H8CO is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen 02329_fluka molecules, nine C12H8CO clusters, and nine Cu(OOCC6H4COO) clusters. In each C12H8CO cluster, there are eight inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2,3) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(2,3) bond length is 0.93 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(2,3) atom. The C(6)-C(5) bond length is 1.38 Å. The C(6)-H(2,3) bond length is 0.93 Å. In the third 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(8) bond length is 1.48 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 1.39 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 0.93 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 1.49 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 1.41 Å. In the eighth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(6) and one O(3) atom. Both C(12)-H(6) bond lengths are 0.97 Å. The C(12)-O(3) bond length is 1.42 Å. There are three inequivalent H sites. In the first H site, H(2,3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(12) atom. O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In each Cu(OOCC6H4COO) cluster, 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 1.95 Å. There are four inequivalent C sites. In the first 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(1) bond length is 1.50 Å. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.38 Å. In the second 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)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 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. 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(7) 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(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: 9 CCOc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OCC)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 11.43 A, density 0.53 g/cm3, surface area 4613.30 m2/g, accessible volume 1.43 cm3/g

MAKFIQ_clean

Eu3C52N9H22O20 crystallizes in the triclinic P-1 space group. There are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(16), one O(18), one O(4), one O(6), and two equivalent O(8) atoms. The Eu(1)-O(1) bond length is 2.55 Å. The Eu(1)-O(10) bond length is 2.45 Å. The Eu(1)-O(11) bond length is 2.39 Å. The Eu(1)-O(16) bond length is 2.56 Å. The Eu(1)-O(18) bond length is 2.40 Å. The Eu(1)-O(4) bond length is 2.35 Å. The Eu(1)-O(6) bond length is 2.46 Å. There is one shorter (2.39 Å) and one longer (2.59 Å) Eu(1)-O(8) bond length. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to one O(12), one O(13), one O(14), one O(2), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. The Eu(2)-O(12) bond length is 2.43 Å. The Eu(2)-O(13) bond length is 2.37 Å. The Eu(2)-O(14) bond length is 2.54 Å. The Eu(2)-O(2) bond length is 2.53 Å. The Eu(2)-O(3) bond length is 2.46 Å. The Eu(2)-O(7) bond length is 2.47 Å. The Eu(2)-O(9) bond length is 2.36 Å. There is one shorter (2.39 Å) and one longer (2.60 Å) Eu(2)-O(5) bond length. In the third Eu site, Eu(3) is bonded in a 8-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), one O(20), one O(6), and one O(7) atom. The Eu(3)-O(1) bond length is 2.38 Å. The Eu(3)-O(15) bond length is 2.42 Å. The Eu(3)-O(17) bond length is 2.30 Å. The Eu(3)-O(19) bond length is 2.43 Å. The Eu(3)-O(2) bond length is 2.39 Å. The Eu(3)-O(20) bond length is 2.30 Å. The Eu(3)-O(6) bond length is 2.56 Å. The Eu(3)-O(7) bond length is 2.54 Å. There are fifty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(11), and one O(18) atom. The C(1)-C(47) bond length is 1.46 Å. The C(1)-O(11) bond length is 1.29 Å. The C(1)-O(18) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(1), one O(12), and one O(13) atom. The C(2)-H(1) bond length is 0.95 Å. The C(2)-O(12) bond length is 1.25 Å. The C(2)-O(13) bond length is 1.29 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(18) atom. The C(3)-C(11) bond length is 1.48 Å. The C(3)-C(12) bond length is 1.38 Å. The C(3)-C(18) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(17), and one O(4) atom. The C(4)-C(6) bond length is 1.49 Å. The C(4)-O(17) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(29) atom. The C(5)-C(16) bond length is 1.49 Å. The C(5)-C(21) bond length is 1.40 Å. The C(5)-C(29) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(7) atom. The C(6)-C(12) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(13), one C(6), and one H(2) atom. The C(7)-C(13) bond length is 1.40 Å. The C(7)-H(2) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(8)-C(19) bond length is 1.50 Å. The C(8)-C(21) bond length is 1.39 Å. The C(8)-C(24) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(17), one O(14), and one O(2) atom. The C(9)-C(17) bond length is 1.50 Å. The C(9)-O(14) bond length is 1.25 Å. The C(9)-O(2) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(19), and one O(7) atom. The C(10)-C(22) bond length is 1.49 Å. The C(10)-O(19) bond length is 1.26 Å. The C(10)-O(7) bond length is 1.30 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(20), and one O(9) atom. The C(11)-O(20) bond length is 1.28 Å. The C(11)-O(9) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(3) atom. 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(18), one C(34), and one C(7) atom. The C(13)-C(18) bond length is 1.38 Å. The C(13)-C(34) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(20), and one C(25) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(20) bond length is 1.49 Å. The C(14)-C(25) 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), one C(17), and one H(4) atom. The C(15)-C(17) bond length is 1.38 Å. 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(5), one O(1), and one O(16) atom. The C(16)-O(1) bond length is 1.29 Å. The C(16)-O(16) bond length is 1.24 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(15), one C(33), and one C(9) atom. The C(17)-C(33) bond length is 1.39 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(3), and one H(5) atom. The C(18)-H(5) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(5) atom. The C(19)-O(3) bond length is 1.25 Å. The C(19)-O(5) bond length is 1.27 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(14), one O(10), and one O(8) atom. The C(20)-O(10) bond length is 1.27 Å. The C(20)-O(8) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a single-bond geometry to one C(5), one C(8), 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 trigonal planar geometry to one C(10), one C(26), and one C(28) atom. The C(22)-C(26) bond length is 1.41 Å. The C(22)-C(28) bond length is 1.38 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(15), and one O(6) atom. The C(23)-C(31) bond length is 1.50 Å. The C(23)-O(15) bond length is 1.25 Å. The C(23)-O(6) bond length is 1.29 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(36), one C(8), and one H(7) atom. The C(24)-C(36) bond length is 1.39 Å. The C(24)-H(7) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(14), one C(37), and one H(8) atom. The C(25)-C(37) bond length is 1.40 Å. The C(25)-H(8) 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(22) and one H(9) atom. The C(26)-H(9) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a single-bond geometry to one C(31) and one H(10) atom. The C(27)-C(31) bond length is 1.39 Å. The C(27)-H(10) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(22), one C(38), and one H(11) atom. The C(28)-C(38) bond length is 1.38 Å. The C(28)-H(11) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(36), one C(5), and one H(12) atom. The C(29)-C(36) bond length is 1.39 Å. The C(29)-H(12) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(31), one C(45), and one H(13) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(45) bond length is 1.39 Å. The C(30)-H(13) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(30) atom. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(42) and one H(14) atom. The C(32)-C(42) bond length is 1.40 Å. The C(32)-H(14) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(17), one C(37), and one H(15) atom. The C(33)-C(37) bond length is 1.38 Å. The C(33)-H(15) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a 2-coordinate geometry to one C(13), one N(4), and one N(8) atom. The C(34)-N(4) bond length is 1.37 Å. The C(34)-N(8) bond length is 1.26 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(39) and one H(16) atom. The C(35)-C(39) bond length is 1.38 Å. The C(35)-H(16) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(24), one C(29), and one C(40) atom. The C(36)-C(40) bond length is 1.47 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(25), one C(33), and one C(41) atom. The C(37)-C(41) bond length is 1.48 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(28), one C(42), and one H(17) atom. The C(38)-C(42) bond length is 1.40 Å. The C(38)-H(17) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(35), one C(44), and one C(45) atom. The C(39)-C(44) bond length is 1.47 Å. The C(39)-C(45) bond length is 1.40 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(36), one N(1), and one N(6) atom. The C(40)-N(1) bond length is 1.35 Å. The C(40)-N(6) bond length is 1.33 Å. In the forty-first C site, C(41) is bonded in a 3-coordinate geometry to one C(37), one N(2), and one N(5) atom. The C(41)-N(2) bond length is 1.33 Å. The C(41)-N(5) bond length is 1.34 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(32), one C(38), and one C(43) atom. The C(42)-C(43) bond length is 1.47 Å. In the forty-third C site, C(43) is bonded in a 2-coordinate geometry to one C(42), one N(1), and one N(3) atom. The C(43)-N(1) bond length is 1.32 Å. The C(43)-N(3) bond length is 1.33 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(39), one N(2), and one N(7) atom. The C(44)-N(2) bond length is 1.35 Å. The C(44)-N(7) bond length is 1.32 Å. In the forty-fifth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(30), one C(39), and one H(18) atom. The C(45)-H(18) bond length is 0.95 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(47) and one H(19) atom. The C(46)-C(47) bond length is 1.39 Å. The C(46)-H(19) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(1), one C(46), and one C(51) atom. The C(47)-C(51) bond length is 1.39 Å. In the forty-eighth C site, C(48) is bonded in a distorted single-bond geometry to one C(50) and one H(20) atom. The C(48)-C(50) bond length is 1.41 Å. The C(48)-H(20) bond length is 0.95 Å. In the forty-ninth C site, C(49) is bonded in a 3-coordinate geometry to one C(50), one N(4), and one N(9) atom. The C(49)-C(50) bond length is 1.51 Å. The C(49)-N(4) bond length is 1.35 Å. The C(49)-N(9) bond length is 1.25 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(48), one C(49), and one C(52) atom. The C(50)-C(52) bond length is 1.41 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(47) and one H(21) atom. The C(51)-H(21) bond length is 0.95 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(50) and one H(22) atom. The C(52)-H(22) bond length is 0.95 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(40) and one C(43) atom. In the second N site, N(2) is bonded in a water-like geometry to one C(41) and one C(44) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(43) and one N(6) atom. The N(3)-N(6) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one C(34) and one C(49) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(41) and one N(7) atom. The N(5)-N(7) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a distorted water-like geometry to one C(40) and one N(3) atom. In the seventh N site, N(7) is bonded in a water-like geometry to one C(44) and one N(5) atom. In the eighth N site, N(8) is bonded in a distorted single-bond geometry to one C(34) atom. In the ninth N site, N(9) is bonded in a single-bond geometry to one C(49) atom. There are twenty-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(7) 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(18) 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(25) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(27) 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(29) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(35) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(38) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(45) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(46) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(48) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(51) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(52) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(3), and one C(16) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(2), one Eu(3), and one C(9) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(2) and one C(19) atom. In the fourth O site, O(4) is bonded in a 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 single-bond geometry to two equivalent Eu(2) and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(3), and one C(23) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Eu(2), one Eu(3), and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Eu(1) and one C(20) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(11) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(20) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Eu(1) and one C(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Eu(2) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Eu(2) and one C(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Eu(2) and one C(9) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Eu(3) and one C(23) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Eu(1) and one C(16) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Eu(3) and one C(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Eu(1) and one C(1) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Eu(3) and one C(10) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Eu(3) and one C(11) atom. Linkers: 6 [O]C(=O)c1ccc(cc1)C1=[N]=C(N=N1)c1cc(cc(c1)C(=O)[O])C(=O)[O]. Metal clusters: 6 [Eu]. The MOF has largest included sphere 8.57 A, density 1.28 g/cm3, surface area 3087.83 m2/g, accessible volume 0.40 cm3/g

PEGBUA_clean

ZnC7N6H8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(12), one N(4), and one N(7) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(12) bond length is 2.00 Å. The Zn(1)-N(4) bond length is 2.02 Å. The Zn(1)-N(7) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(10), one N(3), one N(6), and one N(9) atom. The Zn(2)-N(10) bond length is 2.01 Å. The Zn(2)-N(3) bond length is 1.96 Å. The Zn(2)-N(6) bond length is 2.00 Å. The Zn(2)-N(9) bond length is 1.99 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2); one H(2); and two equivalent H(1,3) atoms. The C(1)-C(2) bond length is 1.49 Å. The C(1)-H(2) bond length is 0.98 Å. Both C(1)-H(1,3) bond lengths are 0.98 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(10), and one N(12) atom. The C(2)-N(10) bond length is 1.34 Å. The C(2)-N(12) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(10), and one N(11) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(10) bond length is 1.37 Å. The C(3)-N(11) bond length is 1.31 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(3); one C(5); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.50 Å. Both C(4)-H(4,5) bond lengths are 0.99 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(8), and one N(9) atom. The C(5)-N(8) bond length is 1.32 Å. The C(5)-N(9) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(7), and one N(9) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-N(7) bond length is 1.33 Å. The C(6)-N(9) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(6,7,8) atoms. All C(7)-H(6,7,8) bond lengths are 0.98 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(9); one H(11); and two equivalent H(9,10) atoms. The C(8)-C(9) bond length is 1.49 Å. The C(8)-H(11) bond length is 0.98 Å. Both C(8)-H(9,10) bond lengths are 0.98 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(8), one N(1), and one N(2) atom. The C(9)-N(1) bond length is 1.37 Å. The C(9)-N(2) bond length is 1.32 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one N(3) atom. The C(10)-C(11) bond length is 1.49 Å. The C(10)-N(1) bond length is 1.35 Å. The C(10)-N(3) bond length is 1.32 Å. In the eleventh C site, C(11) is bonded in a water-like geometry to one C(10); one C(12); and two equivalent H(12,13) atoms. The C(11)-C(12) bond length is 1.50 Å. Both C(11)-H(12,13) bond lengths are 0.99 Å. In the twelfth 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 1.36 Å. The C(12)-N(5) bond length is 1.32 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(4), and one N(6) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-N(4) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.32 Å. In the fourteenth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13) and three equivalent H(14,15,16) atoms. All C(14)-H(14,15,16) bond lengths are 0.98 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(9) and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Zn(2), one C(10), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(12), and one C(13) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(12) and one N(6) atom. The N(5)-N(6) bond length is 1.39 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Zn(2), one C(13), and one N(5) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Zn(1), one C(6), and one N(8) atom. The N(7)-N(8) bond length is 1.39 Å. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(5) and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(2), one C(5), and one C(6) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Zn(2), one C(2), and one C(3) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one C(3) and one N(12) atom. The N(11)-N(12) bond length is 1.39 Å. In the twelfth N site, N(12) is bonded in a 3-coordinate geometry to one Zn(1), one C(2), and one N(11) atom. There are eight inequivalent H sites. In the first H site, H(1,3) 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(1) atom. In the third H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(6,7,8) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(12,13) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(14,15,16) is bonded in a single-bond geometry to one C(14) atom. Linkers: 1 [CH2].[CH2].[CH2].[CH2].[CH2].[CH3].[CH3].[CH3].[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][Zn][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].[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].[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].[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]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]N([N])[Zn].[C]N([N])[Zn].[C][C].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][N].[C][N][N].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[N].[N].[N].[N].[N].[N][C][N].[N][C][N].[N][C][N].[N][Zn].[N][Zn].[N][Zn].[N][Zn][N].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]N1[C]N([Zn])N=[C]1 ,1 CC1=[N]=C(N=N1)CC1=[N]=C(N=N1)C. Metal clusters: 3 [Zn]. The MOF has largest included sphere 4.24 A, density 1.43 g/cm3, surface area 4502.73 m2/g, accessible volume 0.29 cm3/g

EGEJUW_clean

Zn4C52N2H24O13(CH)2((CO2)N)2(C4H3N2O2)2 crystallizes in the monoclinic C2/m space group. The structure consists of eight 02329_fluka molecules, eight nitromethane molecules, and eight C4H3N2O2 clusters inside a Zn4C52N2H24O13 framework. In each C4H3N2O2 cluster, there are four inequivalent C sites. In the first C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one C(27), and one N(2) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(27) bond length is 1.39 Å. The C(22)-N(2) bond length is 1.40 Å. In the second C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one N(4) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-N(4) bond length is 1.50 Å. In the third C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(13) atom. The C(24)-H(13) bond length is 0.95 Å. In the fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(27)-H(15) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The N(2)-H(16) bond length is 0.88 Å. In the second N site, N(4) is bonded in a trigonal planar geometry to one C(23), one O(8), and one O(9) atom. The N(4)-O(8) bond length is 1.28 Å. The N(4)-O(9) bond length is 1.28 Å. There are three inequivalent H sites. In the first H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the second H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the third H site, H(16) is bonded in a single-bond geometry to one N(2) atom. There are two inequivalent O sites. In the first O site, O(8) is bonded in a single-bond geometry to one N(4) atom. In the second O site, O(9) is bonded in a single-bond geometry to one N(4) atom. In each Zn4C52N2H24O13 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(10), one O(2), one O(3), and one O(5) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(10) bond length is 1.98 Å. The Zn(1)-O(2) bond length is 1.99 Å. The Zn(1)-O(3) bond length is 2.06 Å. The Zn(1)-O(5) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded to one O(10), one O(11), and two equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(10) bond length is 1.98 Å. The Zn(2)-O(11) bond length is 1.95 Å. Both Zn(2)-O(4) bond lengths are 2.00 Å. In the third Zn site, Zn(3) is bonded in a see-saw-like geometry to one O(10), one O(12), and two equivalent O(1) atoms. The Zn(3)-O(10) bond length is 1.87 Å. The Zn(3)-O(12) bond length is 2.12 Å. Both Zn(3)-O(1) bond lengths are 2.03 Å. There are twenty-nine inequivalent C sites. In the first 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(1) bond length is 1.36 Å. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.37 Å. In the second C site, C(4) is bonded in a distorted trigonal planar geometry to one C(28), one C(3), and one C(5) atom. The C(4)-C(28) bond length is 1.61 Å. The C(4)-C(3) bond length is 1.56 Å. The C(4)-C(5) bond length is 1.18 Å. In the third C site, C(6) is bonded in a trigonal planar geometry to one C(29), one C(5), and one C(7) atom. The C(6)-C(29) bond length is 1.60 Å. The C(6)-C(5) bond length is 1.53 Å. The C(6)-C(7) bond length is 1.22 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 1.08 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.42 Å. The C(8)-C(5) bond length is 1.56 Å. The C(8)-C(9) bond length is 1.42 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.92 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.42 Å. The C(10)-H(4) bond length is 1.00 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.27 Å. The C(11)-C(14) bond length is 1.46 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-H(5) bond length is 0.96 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 1.01 Å. In the eleventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.25 Å. In the twelfth C site, C(15) is bonded in a distorted water-like geometry to one C(15), one C(31), and one H(7) atom. The C(15)-C(15) bond length is 0.90 Å. The C(15)-C(31) bond length is 1.51 Å. The C(15)-H(7) bond length is 0.96 Å. In the thirteenth C site, C(16) is bonded in a distorted water-like geometry to one C(16), one C(32), and one H(8) atom. The C(16)-C(16) bond length is 0.90 Å. The C(16)-C(32) bond length is 1.36 Å. The C(16)-H(8) bond length is 0.94 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(17), one C(18), one C(21), and one C(32) atom. The C(17)-C(17) bond length is 0.90 Å. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(21) bond length is 1.40 Å. The C(17)-C(32) bond length is 1.27 Å. In the fifteenth C site, C(18) is bonded in a distorted water-like geometry to one C(17), one C(18), one C(31), and one H(9) atom. The C(18)-C(18) bond length is 0.90 Å. The C(18)-C(31) bond length is 1.34 Å. The C(18)-H(9) bond length is 1.01 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20), one C(33), and one H(10) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(33) bond length is 1.32 Å. The C(19)-H(10) bond length is 1.03 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(34), and one H(11) atom. The C(20)-C(34) bond length is 1.32 Å. The C(20)-H(11) bond length is 1.01 Å. In the eighteenth C site, C(21) is bonded in a 3-coordinate geometry to one C(17), one N(1), and one H(12) atom. The C(21)-N(1) bond length is 1.36 Å. The C(21)-H(12) bond length is 0.94 Å. In the nineteenth C site, C(28) is bonded in a single-bond geometry to one C(4) atom. In the twentieth C site, C(29) is bonded in a single-bond geometry to one C(6) atom. In the twenty-first C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(11), and one O(12) atom. The C(30)-C(31) bond length is 1.41 Å. The C(30)-O(11) bond length is 1.16 Å. The C(30)-O(12) bond length is 1.20 Å. In the twenty-second C site, C(31) is bonded in a 5-coordinate geometry to one C(30), two equivalent C(15), and two equivalent C(18) atoms. In the twenty-third C site, C(32) is bonded in a 5-coordinate geometry to one C(33), two equivalent C(16), and two equivalent C(17) atoms. The C(32)-C(33) bond length is 1.55 Å. In the twenty-fourth C site, C(33) is bonded in a trigonal planar geometry to one C(32) and two equivalent C(19) atoms. In the twenty-fifth C site, C(34) is bonded in a trigonal planar geometry to one C(35) and two equivalent C(20) atoms. The C(34)-C(35) bond length is 1.55 Å. In the twenty-sixth C site, C(35) is bonded in a bent 120 degrees geometry to one C(34) and two equivalent O(5) atoms. Both C(35)-O(5) bond lengths are 1.26 Å. In the twenty-seventh 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)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.31 Å. In the twenty-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)-H(1) bond length is 0.89 Å. In the twenty-ninth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. N(1) is bonded in a distorted single-bond geometry to one C(21) atom. There are twelve 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(7) 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(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) 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 Zn(3) 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(14) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(35) atom. In the sixth O site, O(10) is bonded in a tetrahedral geometry to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. In the seventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(30) atom. In the eighth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(30) atom. Linkers: 8 [C]c1cc(C([O])=O)cc([C])c1-c1ccc(C([O])=O)cc1 ,2 [CH]1[CH][CH][CH]1.[C][C@H]1[CH][C](/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@]1([C])/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[O]C(=O)c1cc[c]cc1.[O][C]=O ,2 [CH]1[CH][CH][CH]1.[C][C@@H]1[CH][C@@]([C])(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[O]C(=O)c1cc[c]cc1.[O][C]=O ,1 [CH]1[CH][CH][CH]1.[C][C@H]1[CH][C@]([C])(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[O]C(=O)c1cc[c]cc1.[O][C]=O. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 9.45 A, density 1.02 g/cm3, surface area 4330.02 m2/g, accessible volume 0.54 cm3/g

YOFGOR_clean

Mn4C23H11O16(CH)3 crystallizes in the orthorhombic Fdd2 space group. The structure consists of twenty-four 02329_fluka molecules inside a Mn4C23H11O16 framework. In the Mn4C23H11O16 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO5 square pyramids. The corner-sharing octahedral tilt angles are 68°. The Mn(1)-O(2) bond length is 2.26 Å. The Mn(1)-O(3) bond length is 2.27 Å. The Mn(1)-O(5) bond length is 2.12 Å. The Mn(1)-O(7) bond length is 2.15 Å. The Mn(1)-O(8) bond length is 2.12 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The Mn(2)-O(1) bond length is 2.08 Å. The Mn(2)-O(2) bond length is 2.29 Å. The Mn(2)-O(3) bond length is 2.21 Å. The Mn(2)-O(4) bond length is 2.10 Å. The Mn(2)-O(6) bond length is 2.27 Å. The Mn(2)-O(7) bond length is 2.26 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(6), one O(6), and one O(7) atom. The C(1)-C(6) bond length is 1.50 Å. The C(1)-O(6) bond length is 1.25 Å. The C(1)-O(7) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(12) and one H(3) atom. The C(2)-C(12) bond length is 1.39 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(13), one C(6), and one H(4) atom. The C(3)-C(13) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.38 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(4), and one O(8) atom. The C(4)-C(12) bond length is 1.51 Å. The C(4)-O(4) 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 trigonal planar geometry to one H(7), one O(2), and one O(3) atom. The C(5)-H(7) bond length is 0.93 Å. The C(5)-O(2) bond length is 1.25 Å. The C(5)-O(3) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(6)-C(9) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to two equivalent C(12) and one H(8) atom. Both C(7)-C(12) bond lengths are 1.39 Å. The C(7)-H(8) bond length is 0.86 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(9)-H(1) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a single-bond geometry to one C(13) and one H(5) atom. The C(10)-C(13) bond length is 1.40 Å. The C(10)-H(5) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(5) atom. The C(11)-C(13) bond length is 1.51 Å. The C(11)-O(1) bond length is 1.26 Å. The C(11)-O(5) bond length is 1.24 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(3) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) 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(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(11) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(11) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(4) atom. Linkers: 6 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Mn]. The MOF has largest included sphere 5.42 A, density 1.33 g/cm3, surface area 3550.68 m2/g, accessible volume 0.38 cm3/g

PUSRUR_clean

Ag7C20H8(NO6)2(CF2)6 crystallizes in the trigonal P3_221 space group. The structure consists of eighteen difluoromethane molecules inside a Ag7C20H8(NO6)2 framework. In the Ag7C20H8(NO6)2 framework, there are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one C(1), one O(3), and one O(5) atom. The Ag(1)-C(1) bond length is 2.15 Å. The Ag(1)-O(3) bond length is 2.35 Å. The Ag(1)-O(5) bond length is 2.29 Å. In the second Ag site, Ag(2) is bonded in a distorted bent 150 degrees geometry to one C(1) and one O(4) atom. The Ag(2)-C(1) bond length is 2.31 Å. The Ag(2)-O(4) bond length is 2.36 Å. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to one C(1), one O(2), and one O(4) atom. The Ag(3)-C(1) bond length is 2.20 Å. The Ag(3)-O(2) bond length is 2.57 Å. The Ag(3)-O(4) bond length is 2.51 Å. In the fourth Ag site, Ag(4) is bonded in a distorted water-like geometry to two equivalent C(1), two equivalent C(2), and two equivalent O(6) atoms. Both Ag(4)-C(1) bond lengths are 2.62 Å. Both Ag(4)-C(2) bond lengths are 2.59 Å. Both Ag(4)-O(6) bond lengths are 2.37 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), one Ag(4), and one C(2) atom. The C(1)-C(2) bond length is 1.20 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one Ag(4), one C(1), and one C(3) atom. The C(2)-C(3) bond length is 1.42 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 distorted single-bond geometry to one C(3) and one H(1,4) atom. The C(4)-H(1,4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.46 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) 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(3) and one H(1,4) atom. The C(8)-H(1,4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(9)-O(3) bond length is 1.22 Å. The C(9)-O(4) bond length is 1.24 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(13)-O(5) bond length is 1.23 Å. The C(13)-O(6) bond length is 1.24 Å. N(1) is bonded in a trigonal planar geometry to one C(6), one O(1), and one O(2) atom. The N(1)-O(1) bond length is 1.16 Å. The N(1)-O(2) bond length is 1.22 Å. There are three inequivalent H sites. In the first H site, H(1,4) 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one N(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ag(3) and one N(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ag(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ag(2), one Ag(3), and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ag(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ag(4) and one C(13) atom. Linkers: 6 [O]C(=O)C(F)(F)C(F)(F)C(F)(F)C([O])=O. Metal clusters: 21 [Ag]. The MOF has largest included sphere 5.05 A, density 2.23 g/cm3, surface area 2697.86 m2/g, accessible volume 0.17 cm3/g

CUTBIE_clean

LaC17(NO2)3 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The La(1)-O(1) bond length is 2.53 Å. The La(1)-O(2) bond length is 2.59 Å. The La(1)-O(4) bond length is 2.54 Å. The La(1)-O(5) bond length is 2.50 Å. The La(1)-O(6) bond length is 2.49 Å. There is one shorter (2.48 Å) and one longer (2.83 Å) La(1)-O(3) bond length. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(6) atom. The C(1)-C(15) bond length is 1.49 Å. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. The C(2)-C(3) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(3)-C(4) 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 C(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4) and one C(6) atom. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.42 Å. The C(7)-N(3) bond length is 1.42 Å. In the eighth C site, C(8) is bonded in a distorted water-like geometry to one C(7) and one N(1) atom. The C(8)-N(1) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(10), one C(14), and one N(1) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.39 Å. The C(9)-N(1) bond length is 1.32 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(11) and one C(9) atom. The C(10)-C(11) bond length is 1.39 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 1.49 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11) and one C(13) atom. The C(12)-C(13) bond length is 1.39 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 1.39 Å. The C(13)-C(17) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(13) and one C(9) atom. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(15)-O(1) bond length is 1.27 Å. The C(15)-O(2) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.26 Å. The C(16)-O(4) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.26 Å. The C(17)-O(6) bond length is 1.24 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(8), one C(9), and one N(2) atom. The N(1)-N(2) bond length is 1.42 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.42 Å. In the third N site, N(3) is bonded in a single-bond geometry to one C(7) and one N(2) atom. 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(15) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(15) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent La(1) and one C(16) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one La(1) and one C(16) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one C(17) atom. Linkers: 8 [O]C(=O)c1[c][c]c(-c2[c]n(-c3[c]c(C([O])=O)[c]c(C([O])=O)[c]3)nn2)[c][c]1. Metal clusters: 4 [C]1O[La]234(O1)O[C]O[La]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. The MOF has largest included sphere 7.59 A, density 1.00 g/cm3, surface area 3600.81 m2/g, accessible volume 0.65 cm3/g

EPUXET_clean

CdC10H8(NO2)2C9H14(CH)6(CH2)2 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules; sixteen 02329_fluka molecules; eight 2,2,4,4-tetramethylpentane molecules; eight isobutylene molecules; and four CdC10H8(NO2)2 clusters. In each CdC10H8(NO2)2 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(3), and one O(5) atom to form distorted corner-sharing CdN2O4 octahedra. The Cd(1)-N(1) bond length is 2.34 Å. The Cd(1)-N(2) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.38 Å. The Cd(1)-O(2) bond length is 2.44 Å. The Cd(1)-O(3) bond length is 2.37 Å. The Cd(1)-O(5) bond length is 2.29 Å. In the second Cd site, Cd(2) is bonded to one N(3), one N(4), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing CdN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°. The Cd(2)-N(3) bond length is 2.30 Å. The Cd(2)-N(4) bond length is 2.33 Å. The Cd(2)-O(4) bond length is 2.31 Å. The Cd(2)-O(5) bond length is 2.41 Å. The Cd(2)-O(6) bond length is 2.47 Å. The Cd(2)-O(7) bond length is 2.41 Å. The Cd(2)-O(8) bond length is 2.33 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 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 1.27 Å. In the second C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(14)-O(3) bond length is 1.27 Å. The C(14)-O(4) bond length is 1.14 Å. In the third C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(15)-O(5) bond length is 1.24 Å. The C(15)-O(6) bond length is 1.29 Å. In the fourth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(28)-O(7) bond length is 1.30 Å. The C(28)-O(8) bond length is 1.19 Å. In the fifth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(37) atom. The C(29)-N(1) bond length is 1.29 Å. The C(29)-H(37) bond length is 0.93 Å. In the sixth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(40) atom. The C(33)-N(1) bond length is 1.35 Å. The C(33)-H(40) bond length is 0.93 Å. In the seventh C site, C(35) is bonded in a water-like geometry to one C(36) and two equivalent H(43,44) atoms. The C(35)-C(36) bond length is 1.50 Å. Both C(35)-H(43,44) bond lengths are 0.97 Å. In the eighth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(40) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-C(40) bond length is 1.34 Å. In the ninth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(46) atom. The C(38)-N(2) bond length is 1.28 Å. The C(38)-H(46) bond length is 0.93 Å. In the tenth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(40), one N(2), and one H(47) atom. The C(39)-C(40) bond length is 1.36 Å. The C(39)-N(2) bond length is 1.41 Å. The C(39)-H(47) bond length is 0.93 Å. In the eleventh C site, C(40) is bonded in a distorted single-bond geometry to one C(36), one C(39), and one H(48) atom. The C(40)-H(48) bond length is 0.93 Å. In the twelfth C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(45) atom. The C(37)-H(45) bond length is 0.93 Å. In the thirteenth C site, C(41) is bonded in a distorted trigonal planar geometry to one C(42), one N(3), and one H(49) atom. The C(41)-C(42) bond length is 1.35 Å. The C(41)-N(3) bond length is 1.36 Å. The C(41)-H(49) bond length is 0.93 Å. In the fourteenth C site, C(42) is bonded in a distorted single-bond geometry to one C(41), one C(43), and one H(50) atom. The C(42)-C(43) bond length is 1.41 Å. The C(42)-H(50) bond length is 0.93 Å. In the fifteenth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(44), one N(3), and one H(52) atom. The C(45)-C(44) bond length is 1.34 Å. The C(45)-N(3) bond length is 1.35 Å. The C(45)-H(52) bond length is 0.93 Å. In the sixteenth C site, C(44) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one H(51) atom. The C(44)-C(43) bond length is 1.35 Å. The C(44)-H(51) bond length is 0.93 Å. In the seventeenth 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(46) bond length is 1.50 Å. In the eighteenth C site, C(46) is bonded in a water-like geometry to one C(43), one H(53), and one H(54) atom. The C(46)-H(53) bond length is 0.97 Å. The C(46)-H(54) bond length is 0.97 Å. In the nineteenth C site, C(52) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(62) atom. The C(52)-N(4) bond length is 1.33 Å. The C(52)-H(62) bond length is 0.93 Å. In the twentieth C site, C(53) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(63) atom. The C(53)-N(4) bond length is 1.35 Å. The C(53)-H(63) 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 Cd(1), one C(29), and one C(33) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(38), and one C(39) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(2), one C(41), and one C(45) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(2), one C(52), and one C(53) atom. There are fifteen inequivalent H sites. In the first H site, H(37) is bonded in a single-bond geometry to one C(29) atom. In the second H site, H(40) is bonded in a single-bond geometry to one C(33) atom. In the third H site, H(43,44) is bonded in a single-bond geometry to one C(35) atom. In the fourth H site, H(45) is bonded in a single-bond geometry to one C(37) atom. In the fifth H site, H(46) is bonded in a single-bond geometry to one C(38) atom. In the sixth H site, H(47) is bonded in a single-bond geometry to one C(39) atom. In the seventh H site, H(48) is bonded in a single-bond geometry to one C(40) atom. In the eighth H site, H(49) is bonded in a single-bond geometry to one C(41) atom. In the ninth H site, H(50) is bonded in a single-bond geometry to one C(42) atom. In the tenth H site, H(51) is bonded in a single-bond geometry to one C(44) atom. In the eleventh H site, H(52) is bonded in a single-bond geometry to one C(45) atom. In the twelfth H site, H(53) is bonded in a single-bond geometry to one C(46) atom. In the thirteenth H site, H(54) is bonded in a single-bond geometry to one C(46) atom. In the fourteenth H site, H(62) is bonded in a single-bond geometry to one C(52) atom. In the fifteenth H site, H(63) is bonded in a single-bond geometry to one C(53) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cd(2) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(28) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cd(2) and one C(28) atom. Linkers: 8 c1cc(CCCc2ccncc2)ccn1 ,8 [O]C(=O)C[C@]12C[C@H]3C[C@H](C[C@](CC([O])=O)(C3)C1)C2. Metal clusters: 4 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2. The MOF has largest included sphere 4.89 A, density 1.26 g/cm3, surface area 4740.11 m2/g, accessible volume 0.31 cm3/g

UZANAL_clean

GdZnC12H4(NO4)2CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a GdZnC12H4(NO4)2 framework. In the GdZnC12H4(NO4)2 framework, Gd(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 Gd(1)-O(1) bond length is 2.49 Å. The Gd(1)-O(2) bond length is 2.51 Å. The Gd(1)-O(3) bond length is 2.32 Å. The Gd(1)-O(4) bond length is 2.33 Å. The Gd(1)-O(5) bond length is 2.47 Å. The Gd(1)-O(6) bond length is 2.45 Å. The Gd(1)-O(7) bond length is 2.37 Å. Zn(1) is bonded in a see-saw-like geometry to one N(1), one N(2), one O(6), and one O(8) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(2) bond length is 1.98 Å. The Zn(1)-O(6) bond length is 2.16 Å. The Zn(1)-O(8) bond length is 2.18 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(6), and one C(8) 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(8) bond length is 1.50 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 0.93 Å. In the third 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 fourth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.49 Å. In the fifth 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 sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(5), 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 1.27 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), 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 eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.23 Å. The C(9)-O(6) bond length is 1.28 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one N(1) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-N(1) bond length is 1.37 Å. In the tenth 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 1.48 Å. The C(11)-N(2) bond length is 1.37 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.26 Å. The C(12)-O(8) bond length is 1.25 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(13)-N(1) bond length is 1.33 Å. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(5) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(10), and one C(13) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one C(13) 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(3) 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(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Gd(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Gd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Gd(1), one Zn(1), and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Zn(1) and one C(12) atom. Linkers: 4 [O]C(=O)c1cccc(C([O])=O)c1 ,3 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 4 [Gd] ,4 [Zn]. The MOF has largest included sphere 4.62 A, density 1.89 g/cm3, surface area 2706.55 m2/g, accessible volume 0.22 cm3/g

ADEGIA01_clean

GdH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GdH6(C2O)6 cluster. Gd(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 Gd(1)-O(2) bond length is 2.42 Å. The Gd(1)-O(3) bond length is 2.46 Å. The Gd(1)-O(4) bond length is 2.44 Å. The Gd(1)-O(5) bond length is 2.40 Å. The Gd(1)-O(6) bond length is 2.51 Å. There is one shorter (2.42 Å) and one longer (2.73 Å) Gd(1)-O(1) 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 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 1.27 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(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) 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(1) atom. The C(3)-H(1) bond length is 0.96 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.96 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-O(3) bond length is 1.28 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 1.39 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) 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(4) atom. The C(8)-H(4) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.27 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) and one H(5) atom. The C(11)-H(5) bond length is 0.96 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.96 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(7) 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(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Gd(1) and one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Gd]23(O1)(O[C]O2)O[C]O[Gd]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.83 A, density 1.60 g/cm3, surface area 3358.24 m2/g, accessible volume 0.36 cm3/g