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UMOBEF09_clean	CuC21H13O5 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are twelve inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.34 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.49 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-H(3) bond length is 0.93 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 1.40 Å. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.40 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 1.39 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 1.48 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.39 Å. In the eighth C site, C(12) is bonded in a tetrahedral geometry to one H(7), two equivalent H(6), and one O(3) atom. The C(12)-H(7) bond length is 0.96 Å. Both C(12)-H(6) bond lengths are 0.96 Å. The C(12)-O(3) bond length is 1.56 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 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.24 Å. In the 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 1.32 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 0.93 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 0.93 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(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: 10 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 9.33 A, density 0.73 g/cm3, surface area 4585.67 m2/g, accessible volume 0.82 cm3/g
YOPNUO_clean	CdC2O4CdC10H8(NO2)2(CH)8(CH2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, eight 02329_fluka molecules, four isobutylene molecules, four CdC10H8(NO2)2 clusters, and four CdC2O4 clusters. In each CdC10H8(NO2)2 cluster, Cd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(2), one O(1), one O(2), one O(7), and one O(8) atom. The Cd(1)-N(1) bond length is 2.30 Å. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-O(1) bond length is 2.49 Å. The Cd(1)-O(2) bond length is 2.28 Å. The Cd(1)-O(7) bond length is 2.44 Å. The Cd(1)-O(8) bond length is 2.31 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 1.31 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.33 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(4), one N(2), and one H(3) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(2) bond length is 1.34 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(3), one C(5), and one H(4) atom. The C(4)-C(5) bond length is 1.41 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(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-C(8) bond length is 1.53 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(2) and one H(6) atom. The C(7)-N(2) bond length is 1.31 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a water-like geometry to one C(5), one H(7), and one H(8) atom. The C(8)-H(7) bond length is 0.97 Å. The C(8)-H(8) bond length is 0.97 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(13)-O(7) bond length is 1.25 Å. The C(13)-O(8) bond length is 1.26 Å. In the tenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(17)-O(1) bond length is 1.23 Å. The C(17)-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 Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(3), and one C(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(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(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(8) atom. There are four 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(17) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(1) and one C(17) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(13) atom. In the fourth O site, O(8) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(13) atom. In each CdC2O4 cluster, Cd(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(6) atom. The Cd(2)-O(3) bond length is 2.33 Å. The Cd(2)-O(4) bond length is 2.40 Å. The Cd(2)-O(6) bond length is 2.19 Å. There are two inequivalent C sites. In the first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(21)-O(3) bond length is 1.25 Å. The C(21)-O(4) bond length is 1.26 Å. In the second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(22)-O(5) bond length is 1.22 Å. The C(22)-O(6) bond length is 1.30 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Cd(2) and one C(21) atom. In the second O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(21) atom. In the third O site, O(5) is bonded in a single-bond geometry to one C(22) atom. In the fourth O site, O(6) is bonded in a distorted water-like geometry to one Cd(2) and one C(22) atom. Linkers: 1 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.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][Cd].[O][Cd].[O][Cd]. Metal clusters: 2 O=[C]O[Cd]1O[C]O1. The MOF has largest included sphere 3.96 A, density 1.47 g/cm3, surface area 3829.99 m2/g, accessible volume 0.29 cm3/g
KUYPIF_clean	Zn2C19N4H3O5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal bipyramidal geometry to two equivalent N(1), one O(1), and two equivalent O(2) atoms. Both Zn(1)-N(1) bond lengths are 2.37 Å. The Zn(1)-O(1) bond length is 2.00 Å. Both Zn(1)-O(2) bond lengths are 2.00 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(1) atoms. Both Zn(2)-N(2) bond lengths are 2.12 Å. Both Zn(2)-O(1) bond lengths are 2.04 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(8) atom. The C(1)-C(1) bond length is 1.43 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(8) bond length is 1.40 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(9) atom. The C(2)-C(2) bond length is 1.42 Å. The C(2)-C(9) bond length is 1.38 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. The C(3)-C(4) bond length is 1.47 Å. The C(3)-C(5) bond length is 1.43 Å. The C(3)-C(6) bond length is 1.35 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(3) atom. The C(4)-O(2) bond length is 1.22 Å. The C(4)-O(3) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(3), one C(7), and one H(1) atom. The C(5)-C(7) bond length is 1.36 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(5) atoms. The C(7)-C(8) bond length is 1.52 Å. In the eighth C site, C(8) is bonded in a 5-coordinate geometry to one C(7) and four equivalent C(1) atoms. In the ninth C site, C(9) is bonded in a 5-coordinate geometry to one C(10) and four equivalent C(2) atoms. The C(9)-C(10) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(9) and two equivalent N(1) atoms. Both C(10)-N(1) bond lengths are 1.34 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(10), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(2), one N(1), and one N(2) atom. The N(2)-N(2) bond length is 1.23 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent Zn(2) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(4) atom. Linkers: 4 [C]12[C]3C14[C]1[C]4[C@]45C67[C@]2([C@]364)[C@@]175.[C]1=NN=N[N]1.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.31 A, density 1.45 g/cm3, surface area 3305.20 m2/g, accessible volume 0.33 cm3/g
SOZRUW_clean	SmH6(C2O)6(H3C4N2)3 is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of eight 2-methylprop-2-enoic acid;samarium molecules and eight H3C4N2 clusters. In each H3C4N2 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(3) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(3) bond length is 0.95 Å. In the second C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-N(1) bond length is 1.41 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The C(8)-N(1) bond length is 1.35 Å. There is one shorter (1.32 Å) and one longer (1.36 Å) C(8)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one H(1) atom. The N(1)-H(1) bond length is 0.88 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent C(8) atoms. There are three 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(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. Linkers: 8 [O]C(=O)c1ccc(cc1)NC1=NC(=[N]=C([N]1)Nc1ccc(cc1)C(=O)[O])Nc1ccc(cc1)C(=O)[O]. Metal clusters: 8 O=[C]O[Sm](O[C]=O)O[C]=O. RCSR code: srs. The MOF has largest included sphere 8.82 A, density 0.98 g/cm3, surface area 4109.30 m2/g, accessible volume 0.76 cm3/g
QOFDIA03_clean	Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.26 Å. The Ag(1)-N(2) bond length is 2.30 Å. The Ag(1)-N(9) bond length is 2.29 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.30 Å. The Ag(2)-N(7) bond length is 2.34 Å. The Ag(2)-N(8) bond length is 2.26 Å. There are twenty-four inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(4), one N(4), and one N(5) atom. The C(2)-C(4) bond length is 1.49 Å. The C(2)-N(4) bond length is 1.33 Å. The C(2)-N(5) bond length is 1.34 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(17), one C(2), and one C(8) atom. The C(4)-C(17) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.38 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(21) and one H(2) atom. The C(5)-C(21) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(4) atom. The C(7)-N(7) bond length is 1.33 Å. The C(7)-H(4) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(22), one C(4), and one H(5) atom. The C(8)-C(22) bond length is 1.39 Å. The C(8)-H(5) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(7) atom. The C(12)-N(8) bond length is 1.34 Å. The C(12)-H(7) bond length is 0.93 Å. In the eighth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(18), one N(4), and one N(6) atom. The C(13)-C(18) bond length is 1.48 Å. The C(13)-N(4) bond length is 1.33 Å. The C(13)-N(6) bond length is 1.34 Å. In the ninth C site, C(17) is bonded in a distorted single-bond geometry to one C(23), one C(4), and one H(9) atom. The C(17)-C(23) bond length is 1.37 Å. The C(17)-H(9) bond length is 0.93 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(33), and one C(34) atom. The C(18)-C(33) bond length is 1.39 Å. The C(18)-C(34) bond length is 1.38 Å. In the eleventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(5), and one N(6) atom. The C(20)-C(21) bond length is 1.49 Å. The C(20)-N(5) bond length is 1.34 Å. The C(20)-N(6) bond length is 1.35 Å. In the twelfth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(26), and one C(5) atom. The C(21)-C(26) bond length is 1.38 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one H(11) atom. The C(22)-N(1) bond length is 1.34 Å. The C(22)-H(11) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(17), one N(1), and one H(12) atom. The C(23)-N(1) bond length is 1.33 Å. The C(23)-H(12) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(24)-N(2) bond length is 1.34 Å. The C(24)-H(13) 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(8) and one H(14) atom. The C(25)-N(8) bond length is 1.34 Å. The C(25)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(16) atom. The C(28)-N(9) bond length is 1.34 Å. The C(28)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(18) atom. The C(30)-N(7) bond length is 1.34 Å. The C(30)-H(18) bond length is 0.93 Å. In the twentieth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(32)-N(3) bond length is 1.33 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(33) is bonded in a distorted single-bond geometry to one C(18), one C(35), and one H(21) atom. The C(33)-C(35) bond length is 1.37 Å. The C(33)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(24) atom. The C(36)-N(9) bond length is 1.35 Å. The C(36)-H(24) bond length is 0.93 Å. In the twenty-third C site, C(34) is bonded in a distorted single-bond geometry to one C(18) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. In the twenty-fourth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(33), one N(3), and one H(23) atom. The C(35)-N(3) bond length is 1.33 Å. The C(35)-H(23) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(22), and one C(23) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(24), and one C(6) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(13) and one C(2) atom. In the fourth N site, N(5) is bonded in a bent 120 degrees geometry to one C(2) and one C(20) atom. In the fifth N site, N(6) is bonded in a bent 120 degrees geometry to one C(13) and one C(20) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(12), and one C(25) atom. In the seventh N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(28), and one C(36) atom. In the eighth N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(32), and one C(35) atom. In the ninth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(30), and one C(7) atom. There are eighteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) 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(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(16) and one H(1) atom. The C(1)-C(16) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(9), one N(10), and one N(11) atom. The C(3)-C(9) bond length is 1.50 Å. The C(3)-N(10) bond length is 1.35 Å. The C(3)-N(11) bond length is 1.32 Å. In the third C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(29), and one C(3) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(29) bond length is 1.38 Å. In the fourth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(6,17) atom. The C(10)-H(6,17) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(11), and one N(12) atom. The C(11)-C(16) bond length is 1.48 Å. The C(11)-N(11) bond length is 1.35 Å. The C(11)-N(12) bond length is 1.34 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(27) and one H(8) atom. The C(14)-C(27) bond length is 1.38 Å. The C(14)-H(8) bond length is 0.93 Å. In the seventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(10), and one N(12) atom. The C(15)-C(27) bond length is 1.48 Å. The C(15)-N(10) bond length is 1.33 Å. The C(15)-N(12) bond length is 1.34 Å. In the eighth C site, C(16) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(19) atom. The C(16)-C(19) bond length is 1.37 Å. In the ninth C site, C(19) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(31) atom. The C(27)-C(31) bond length is 1.39 Å. In the eleventh C site, C(29) is bonded in a distorted single-bond geometry to one C(9) and one H(6,17) atom. The C(29)-H(6,17) bond length is 0.93 Å. In the twelfth C site, C(31) is bonded in a distorted single-bond geometry to one C(27) and one H(19) atom. The C(31)-H(19) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(15) and one C(3) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(11) and one C(3) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(11) and one C(15) 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(6,17) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.02 A, density 1.33 g/cm3, surface area 4001.12 m2/g, accessible volume 0.29 cm3/g
MIKDUH_clean	U3P4H4(C2O3)4(CH2)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a U3P4H4(C2O3)4 framework. In the U3P4H4(C2O3)4 framework, there are three inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(10), one O(11), one O(5), and one O(8) atom. The U(1)-O(1) bond length is 2.29 Å. The U(1)-O(10) bond length is 2.59 Å. The U(1)-O(11) bond length is 2.42 Å. The U(1)-O(5) bond length is 2.32 Å. The U(1)-O(8) bond length is 2.36 Å. In the second U site, U(2) is bonded in a distorted pentagonal planar geometry to one O(10), one O(2), one O(4), one O(7), and one O(8) atom. The U(2)-O(10) bond length is 2.36 Å. The U(2)-O(2) bond length is 2.27 Å. The U(2)-O(4) bond length is 2.29 Å. The U(2)-O(7) bond length is 2.41 Å. The U(2)-O(8) bond length is 2.60 Å. In the third U site, U(3) is bonded in a rectangular see-saw-like geometry to one O(12), one O(3), one O(6), and one O(9) atom. The U(3)-O(12) bond length is 2.27 Å. The U(3)-O(3) bond length is 2.26 Å. The U(3)-O(6) bond length is 2.28 Å. The U(3)-O(9) bond length is 2.31 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one P(1), one H(1), and one H(2) atom. The C(1)-P(1) bond length is 1.80 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(3) is bonded in a distorted water-like geometry to one P(2) and two equivalent H(5,6) atoms. The C(3)-P(2) bond length is 1.79 Å. Both C(3)-H(5,6) bond lengths are 0.97 Å. In the third C site, C(5) is bonded in a 3-coordinate geometry to one C(10), one C(6), and one P(4) atom. The C(5)-C(10) bond length is 1.34 Å. The C(5)-C(6) bond length is 1.43 Å. The C(5)-P(4) bond length is 1.78 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) atom. In the fifth C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(8), one C(9), and one P(3) atom. The C(7)-C(8) bond length is 1.47 Å. The C(7)-C(9) bond length is 1.41 Å. The C(7)-P(3) bond length is 1.78 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.61 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one C(8) atom. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one C(3), one O(4), one O(5), and one O(6) atom. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one C(7), one O(7), one O(8), and one O(9) atom. The P(3)-O(7) bond length is 1.51 Å. The P(3)-O(8) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one C(5), one O(10), one O(11), and one O(12) atom. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(12) bond length is 1.51 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(3) 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 P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one U(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one U(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one U(3) and one P(2) 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(1), one U(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(3) and one P(3) 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) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one U(3) and one P(4) atom. Linkers: 5 [O]P([O])(=O)CCCCP([O])([O])=O ,4 [O]P([O])(=O)[C]1[C][C][C](P([O])([O])=O)[C][C]1. Metal clusters: 12 [U]. The MOF has largest included sphere 5.90 A, density 2.25 g/cm3, surface area 1974.32 m2/g, accessible volume 0.23 cm3/g
HOXKIP_clean	Eu2C18H6(SO4)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(8), and two equivalent O(7) atoms. The Eu(1)-O(1) bond length is 2.32 Å. The Eu(1)-O(12) bond length is 2.31 Å. The Eu(1)-O(2) bond length is 2.40 Å. The Eu(1)-O(4) bond length is 2.34 Å. The Eu(1)-O(8) bond length is 2.42 Å. There is one shorter (2.43 Å) and one longer (2.65 Å) Eu(1)-O(7) bond length. In the second Eu site, Eu(2) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(9) atom. The Eu(2)-O(10) bond length is 2.30 Å. The Eu(2)-O(11) bond length is 2.31 Å. The Eu(2)-O(3) bond length is 2.27 Å. The Eu(2)-O(5) bond length is 2.42 Å. The Eu(2)-O(6) bond length is 2.36 Å. The Eu(2)-O(9) bond length is 2.38 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-S(1) bond length is 1.70 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(5) and one H(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one S(1) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-S(1) bond length is 1.71 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-O(5) bond length is 1.27 Å. The C(7)-O(6) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(7), one C(9), and one S(2) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-S(2) bond length is 1.66 Å. In the ninth 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 0.93 Å. In the tenth 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 1.35 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 S(2) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-S(2) bond length is 1.72 Å. In the twelfth 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 1.25 Å. The C(12)-O(8) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(14), one O(10), and one O(9) atom. The C(13)-C(14) bond length is 1.44 Å. The C(13)-O(10) bond length is 1.29 Å. The C(13)-O(9) bond length is 1.24 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one S(3) atom. The C(14)-C(15) bond length is 1.35 Å. The C(14)-S(3) bond length is 1.70 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(5) atom. The C(15)-H(5) 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(6) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one S(3) atom. The C(17)-C(18) bond length is 1.45 Å. The C(17)-S(3) bond length is 1.70 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(17), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.27 Å. The C(18)-O(12) bond length is 1.22 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(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(15) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(11) and one C(8) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(14) and one C(17) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(7) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Eu(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Eu(1) and one C(12) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Eu(2) and one C(13) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Eu(2) and one C(13) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(18) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [Eu]. The MOF has largest included sphere 5.64 A, density 1.70 g/cm3, surface area 2767.87 m2/g, accessible volume 0.26 cm3/g
AVELUJ_clean	NiC7N3H9O2(C4H3)2 is Indium-derived structured and crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of sixteen isobutylene molecules and two NiC7N3H9O2 clusters. In each NiC7N3H9O2 cluster, Ni(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(3), one O(1), and one O(2) atom. The Ni(1)-N(1) bond length is 1.98 Å. The Ni(1)-N(2) bond length is 2.01 Å. The Ni(1)-N(3) bond length is 1.98 Å. The Ni(1)-O(1) bond length is 1.93 Å. The Ni(1)-O(2) bond length is 2.30 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 1.52 Å. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.21 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one C(1), one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.47 Å. The C(2)-N(1) bond length is 1.48 Å. The C(2)-H(2) bond length is 0.98 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(3,4,5) atoms. All C(3)-H(3,4,5) bond lengths are 0.96 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(4)-N(2) bond length is 1.32 Å. The C(4)-H(6) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(8)-N(2) bond length is 1.33 Å. The C(8)-H(9) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11) atom. The C(10)-N(3) bond length is 1.32 Å. The C(10)-H(11) bond length is 0.93 Å. In the seventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(14)-N(3) bond length is 1.36 Å. The C(14)-H(14) 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 Ni(1), one C(2), and one H(1) atom. The N(1)-H(1) bond length is 0.90 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(4), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(14) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(9) 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(10) atom. In the seventh H site, H(14) 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 Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 9 C(=C/c1ccncc1)\c1ccncc1 ,2 C[C@H]([NH])C([O])=O ,2 C[C@@H]([NH])C([O])=O. Metal clusters: 8 [Ni]. The MOF has largest included sphere 8.11 A, density 0.90 g/cm3, surface area 4870.40 m2/g, accessible volume 0.63 cm3/g
OQOBUT_clean	AlC8O5 crystallizes in the tetragonal I4_1 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. The Al(1)-O(2) bond length is 1.90 Å. The Al(1)-O(5) bond length is 1.97 Å. The Al(1)-O(7) bond length is 1.91 Å. The Al(1)-O(8) bond length is 1.91 Å. Both Al(1)-O(1) bond lengths are 1.87 Å. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(6), one O(9), and two equivalent O(10) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Al(2)-O(3) bond length is 1.92 Å. The Al(2)-O(4) bond length is 1.92 Å. The Al(2)-O(6) bond length is 1.89 Å. The Al(2)-O(9) bond length is 1.96 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) Al(2)-O(10) bond length. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-C(4) bond length is 1.42 Å. The C(1)-C(5) bond length is 1.41 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. The C(2)-C(7) bond length is 1.42 Å. The C(2)-C(8) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(1), one O(2), and one O(5) atom. The C(3)-O(2) bond length is 1.24 Å. The C(3)-O(5) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(8) atom. The C(4)-C(8) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(7) atom. The C(5)-C(7) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(6)-C(7) bond length is 1.48 Å. The C(6)-O(3) bond length is 1.30 Å. The C(6)-O(4) bond length is 1.22 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(13) atom. The C(9)-C(11) bond length is 1.47 Å. The C(9)-C(12) bond length is 1.41 Å. The C(9)-C(13) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(15) and one C(16) atom. The C(10)-C(15) bond length is 1.41 Å. The C(10)-C(16) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(6), and one O(9) atom. The C(11)-O(6) bond length is 1.24 Å. The C(11)-O(9) bond length is 1.23 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(16) and one C(9) atom. The C(12)-C(16) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(15) and one C(9) atom. The C(13)-C(15) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(14)-C(15) bond length is 1.47 Å. The C(14)-O(7) bond length is 1.24 Å. The C(14)-O(8) bond length is 1.26 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(14) atom. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Al(1) atoms. In the second O site, O(9) is bonded in a bent 120 degrees geometry to one Al(2) and one C(11) atom. In the third O site, O(10) is bonded in a bent 120 degrees geometry to two equivalent Al(2) atoms. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one C(3) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one C(6) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(2) and one C(6) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one C(3) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2) and one C(11) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one C(14) atom. In the tenth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(1) and one C(14) atom. Linkers: 16 [O]C(=O)c1[c][c][c]c(C([O])=O)[c]1. Metal clusters: 16 [Al]. The MOF has largest included sphere 6.64 A, density 1.11 g/cm3, surface area 3854.73 m2/g, accessible volume 0.41 cm3/g
XAHWAG_clean	Zn3(PO3)4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(7) atom. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.92 Å. The Zn(1)-O(7) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(10), one O(2), one O(5), and one O(6) atom. The Zn(2)-O(10) bond length is 1.94 Å. The Zn(2)-O(2) bond length is 1.95 Å. The Zn(2)-O(5) bond length is 1.92 Å. The Zn(2)-O(6) bond length is 1.93 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one O(11), one O(12), one O(8), and one O(9) atom. The Zn(3)-O(11) bond length is 1.93 Å. The Zn(3)-O(12) bond length is 1.95 Å. The Zn(3)-O(8) bond length is 1.92 Å. The Zn(3)-O(9) bond length is 1.97 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(12), and one O(2) atom. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(12) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.50 Å. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.48 Å. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(6), one O(7), and one O(8) atom. The P(3)-O(6) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.50 Å. The P(3)-O(8) bond length is 1.52 Å. In the fourth P site, P(4) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(9) atom. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(11) bond length is 1.50 Å. The P(4)-O(9) bond length is 1.50 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) 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(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(1) atom. Linkers: 16 [O]P([O])[O]. Metal clusters: 12 [Zn]. The MOF has largest included sphere 5.39 A, density 1.33 g/cm3, surface area 3027.04 m2/g, accessible volume 0.54 cm3/g
WUHJAK_clean	YbC12H12(NO)6(C5H2)6 is Indium-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen C5H2 clusters and six YbC12H12(NO)6 clusters. In each C5H2 cluster, there are five inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a 4-coordinate geometry to one C(2), one C(4), one C(6), and one C(7) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.52 Å. The C(3)-C(7) bond length is 1.52 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a 3-coordinate geometry to one C(3) and two equivalent C(7) atoms. There is one shorter (0.84 Å) and one longer (1.25 Å) C(6)-C(7) bond length. In the fifth C site, C(7) is bonded in a distorted T-shaped geometry to one C(3) and two equivalent C(6) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In each YbC12H12(NO)6 cluster, Yb(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Yb(1)-O(1) bond lengths are 2.21 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(1), one C(5), and one O(1) atom. The N(1)-O(1) bond length is 1.33 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a bent 120 degrees geometry to one Yb(1) and one N(1) atom. Linkers: 18 [O-][N+]1C=CC2(C=C1)[C]1[C][C][C]12.[O-][n+]1cc[c]cc1. Metal clusters: 6 [O][Yb]([O])([O])([O])([O])[O]. RCSR code: pcu. The MOF has largest included sphere 4.56 A, density 1.38 g/cm3, surface area 3932.72 m2/g, accessible volume 0.25 cm3/g
WEMCIC_clean	EuC5H(NO2)2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(3), one O(1), one O(2), one O(3), and one O(7) atom. The Eu(1)-N(1) bond length is 2.59 Å. The Eu(1)-N(3) bond length is 2.42 Å. The Eu(1)-O(1) bond length is 2.35 Å. The Eu(1)-O(2) bond length is 2.40 Å. The Eu(1)-O(3) bond length is 2.33 Å. The Eu(1)-O(7) bond length is 2.63 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one N(2), one N(4), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. The Eu(2)-N(2) bond length is 2.53 Å. The Eu(2)-N(4) bond length is 2.52 Å. The Eu(2)-O(4) bond length is 2.39 Å. The Eu(2)-O(5) bond length is 2.47 Å. The Eu(2)-O(6) bond length is 2.35 Å. The Eu(2)-O(7) bond length is 2.71 Å. There is one shorter (2.51 Å) and one longer (2.53 Å) Eu(2)-O(8) bond length. There are ten 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 1.34 Å. 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(2) is bonded in a distorted single-bond geometry to 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 1.37 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 N(1) atom. The C(3)-C(5) bond length is 1.46 Å. The C(3)-N(1) bond length is 1.39 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 1.26 Å. The C(4)-O(4) 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(3), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.24 Å. The C(5)-O(2) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(6)-N(3) bond length is 1.33 Å. The C(6)-N(4) bond length is 1.33 Å. 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(8), one C(9), and one N(4) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-C(9) bond length is 1.49 Å. The C(7)-N(4) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(10), one C(7), and one N(3) atom. The C(8)-C(10) bond length is 1.48 Å. The C(8)-N(3) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.29 Å. The C(9)-O(6) bond length is 1.23 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.27 Å. The C(10)-O(8) bond length is 1.28 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Eu(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one Eu(2), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Eu(1), one C(6), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Eu(2), 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(6) 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 Eu(1) and one C(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Eu(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Eu(2) and one C(10) atom. Linkers: 13 [O]C(=O)[C]1N=CN=C1C([O])=O ,3 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 16 [Eu]. The MOF has largest included sphere 5.04 A, density 2.43 g/cm3, surface area 2046.90 m2/g, accessible volume 0.16 cm3/g
UTACUP_clean	BaCu6C36H42(N3O10)2 crystallizes in the trigonal R3 space group. Ba(1) is bonded in a cuboctahedral geometry to three equivalent O(2), three equivalent O(3), three equivalent O(4), and three equivalent O(5) atoms. All Ba(1)-O(2) bond lengths are 2.85 Å. All Ba(1)-O(3) bond lengths are 3.06 Å. All Ba(1)-O(4) bond lengths are 3.06 Å. All Ba(1)-O(5) bond lengths are 2.85 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one O(1), one O(2), and one O(7) atom. The Cu(1)-N(1) bond length is 1.94 Å. The Cu(1)-O(1) bond length is 2.00 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(7) bond length is 1.98 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(2), one O(5), one O(6), and one O(8) atom. The Cu(2)-N(2) bond length is 1.94 Å. The Cu(2)-O(5) bond length is 1.98 Å. The Cu(2)-O(6) bond length is 2.01 Å. The Cu(2)-O(8) bond length is 1.98 Å. There are twelve inequivalent C sites. In the first 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 1.26 Å. The C(7)-O(5) bond length is 1.30 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.27 Å. In the third C site, C(2) is bonded in a distorted water-like geometry to one C(3), one N(1), and one H(1) atom. The C(2)-C(3) bond length is 1.59 Å. The C(2)-N(1) bond length is 1.45 Å. The C(2)-H(1) bond length is 1.00 Å. In the fourth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.51 Å. The C(3)-C(6) bond length is 1.29 Å. In the fifth C site, C(8) is bonded in a 2-coordinate geometry to one C(9), one N(2), and one H(8) atom. The C(8)-C(9) bond length is 1.56 Å. The C(8)-N(2) bond length is 1.49 Å. The C(8)-H(8) bond length is 1.00 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. The C(9)-C(11) bond length is 1.52 Å. The C(9)-C(12) bond length is 1.44 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(1) atom. The C(10)-N(2) bond length is 1.29 Å. The C(10)-O(1) bond length is 1.31 Å. In the eighth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(9), one H(10), one H(11), and one H(9) atom. The C(11)-H(10) bond length is 0.98 Å. The C(11)-H(11) bond length is 0.98 Å. The C(11)-H(9) bond length is 0.98 Å. In the ninth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(9), one H(12), one H(13), and one H(14) atom. The C(12)-H(12) bond length is 0.97 Å. The C(12)-H(13) bond length is 0.98 Å. The C(12)-H(14) bond length is 0.99 Å. In the tenth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(6) atom. The C(4)-N(1) bond length is 1.31 Å. The C(4)-O(6) bond length is 1.29 Å. In the eleventh C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(3); one H(4); and two equivalent H(2,3) atoms. The C(5)-H(4) bond length is 0.98 Å. Both C(5)-H(2,3) bond lengths are 0.98 Å. In the twelfth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one H(5), one H(6), and one H(7) atom. The C(6)-H(5) bond length is 0.98 Å. The C(6)-H(6) bond length is 0.98 Å. The C(6)-H(7) bond length is 0.98 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(8) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(4) atom. There are thirteen 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(2,3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) 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(10) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(10) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one C(1) atom. In the third O site, O(7) is bonded in a trigonal non-coplanar geometry to three equivalent Cu(1) atoms. In the fourth O site, O(8) is bonded in a trigonal non-coplanar geometry to three equivalent Cu(2) atoms. In the fifth O site, O(3) is bonded in a single-bond geometry to one Ba(1) and one C(1) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one Ba(1) and one C(7) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(2), and one C(7) atom. In the eighth O site, O(6) is bonded in a water-like geometry to one Cu(2) and one C(4) atom. Linkers: 9 C[C](C)[C@H]([N]C(=O)C(=O)[N][C@@H]([C](C)C)C([O])=O)C([O])=O. Metal clusters: 3 [Ba] ,18 [Cu]. The MOF has largest included sphere 7.59 A, density 1.17 g/cm3, surface area 3777.98 m2/g, accessible volume 0.47 cm3/g
AWOFOI_clean	CeH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Ce(1)-O(1) bond length is 2.43 Å. The Ce(1)-O(2) bond length is 2.53 Å. The Ce(1)-O(3) bond length is 2.56 Å. The Ce(1)-O(4) bond length is 2.57 Å. The Ce(1)-O(6) bond length is 2.52 Å. There is one shorter (2.45 Å) and one longer (2.86 Å) Ce(1)-O(5) 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(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 1.26 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 1.40 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 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(9) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(9) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(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(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(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(6), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.27 Å. The C(8)-O(6) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(4) bond length is 1.28 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 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 distorted bent 150 degrees geometry to one Ce(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ce(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Ce(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Ce(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ce(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ce(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Ce]234(O1)O[C]O[Ce]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: rtl. The MOF has largest included sphere 5.45 A, density 1.32 g/cm3, surface area 2829.60 m2/g, accessible volume 0.50 cm3/g
HUYJOA_clean	Ni3C36H22(N3O7)2(CH)16 crystallizes in the tetragonal P4_122 space group. The structure consists of sixty-four 02329_fluka molecules inside a Ni3C36H22(N3O7)2 framework. In the Ni3C36H22(N3O7)2 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square pyramidal geometry to one N(2), one N(3), one O(4), one O(5), and one O(7) atom. The Ni(1)-N(2) bond length is 2.10 Å. The Ni(1)-N(3) bond length is 2.09 Å. The Ni(1)-O(4) bond length is 1.98 Å. The Ni(1)-O(5) bond length is 2.01 Å. The Ni(1)-O(7) bond length is 2.13 Å. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ni(2)-N(1) bond lengths are 2.10 Å. Both Ni(2)-O(1) bond lengths are 2.02 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(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 1.28 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(9) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.38 Å. In the third C site, C(3) is bonded in a 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 1.50 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), 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 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-C(9) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh 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 1.38 Å. The C(13)-H(7) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a 3-coordinate geometry to one C(13), one N(1), and one H(8) atom. The C(14)-N(1) bond length is 1.35 Å. The C(14)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(15)-N(2) bond length is 1.31 Å. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(19)-N(2) bond length is 1.31 Å. The C(19)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(20)-N(3) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(24)-N(3) bond length is 1.35 Å. The C(24)-H(18) bond length is 0.93 Å. In the seventeenth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one O(7) atom. The C(25)-C(26) bond length is 1.52 Å. The C(25)-O(7) bond length is 1.41 Å. In the eighteenth C site, C(26) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. The C(26)-C(26) bond length is 1.51 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(2), one C(10), and one C(14) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(15), and one C(19) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(20), and one C(24) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one O(7) atom. The H(19)-O(7) bond length is 0.82 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ni(1), one C(25), and one H(19) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Ni]. The MOF has largest included sphere 6.60 A, density 0.95 g/cm3, surface area 4962.16 m2/g, accessible volume 0.62 cm3/g
COXCUP_clean	Cu4C13N12H14CH2 crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Cu4C13N12H14 framework. In the Cu4C13N12H14 framework, there are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted T-shaped geometry to one N(12), one N(2), and one N(9) atom. The Cu(1)-N(12) bond length is 2.08 Å. The Cu(1)-N(2) bond length is 1.90 Å. The Cu(1)-N(9) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded in a distorted T-shaped geometry to one N(11), one N(3), and one N(4) atom. The Cu(2)-N(11) bond length is 1.90 Å. The Cu(2)-N(3) bond length is 2.08 Å. The Cu(2)-N(4) bond length is 1.93 Å. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one N(10), one N(5), and one N(8) atom. The Cu(3)-N(10) bond length is 1.97 Å. The Cu(3)-N(5) bond length is 1.93 Å. The Cu(3)-N(8) bond length is 2.02 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to two equivalent N(1) atoms. Both Cu(4)-N(1) bond lengths are 1.86 Å. In the fifth Cu site, Cu(5) is bonded in a tetrahedral geometry to two equivalent N(6) and two equivalent N(7) atoms. Both Cu(5)-N(6) bond lengths are 2.06 Å. Both Cu(5)-N(7) bond lengths are 2.06 Å. There are thirteen inequivalent C sites. In the first 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 1.48 Å. All C(1)-H(1,2,3) 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(1), and one N(2) atom. The C(2)-N(1) bond length is 1.37 Å. The C(2)-N(2) 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(1), and one N(3) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(3) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(3), one C(5), one H(4), and one H(5) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-H(4) bond length is 0.99 Å. The C(4)-H(5) bond length is 0.99 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(4), and one N(5) atom. The C(5)-N(4) bond length is 1.35 Å. The C(5)-N(5) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(4), and one N(6) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-N(4) bond length is 1.36 Å. The C(6)-N(6) bond length is 1.32 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6); one H(8); and two equivalent H(6,7) atoms. The C(7)-H(8) bond length is 0.98 Å. Both C(7)-H(6,7) 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(9); and two equivalent H(10,11) atoms. The C(8)-C(9) bond length is 1.49 Å. The C(8)-H(9) bond length is 0.98 Å. Both C(8)-H(10,11) bond lengths are 0.98 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(8), and one N(9) atom. The C(9)-N(8) bond length is 1.33 Å. The C(9)-N(9) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted water-like geometry to one N(7) and one N(9) atom. The C(10)-N(7) bond length is 1.33 Å. The C(10)-N(9) bond length is 1.36 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(10) and one N(12) atom. The C(12)-N(10) bond length is 1.37 Å. The C(12)-N(12) bond length is 1.31 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(10), and one N(11) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-N(10) bond length is 1.37 Å. The C(13)-N(11) bond length is 1.33 Å. In the thirteenth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(15); and two equivalent H(14,16) atoms. The C(14)-H(15) bond length is 0.98 Å. Both C(14)-H(14,16) 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 Cu(4), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1), one C(2), and one N(3) atom. The N(2)-N(3) bond length is 1.38 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(3), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(3), one C(5), and one N(6) atom. The N(5)-N(6) bond length is 1.38 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(5), one C(6), and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cu(5), one C(10), and one N(8) atom. The N(7)-N(8) bond length is 1.38 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(9), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(9) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(12), and one C(13) atom. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cu(2), one C(13), and one N(12) atom. The N(11)-N(12) bond length is 1.38 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(12), and one N(11) atom. There are nine inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(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(4) atom. In the fourth H site, H(6,7) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(10,11) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(14,16) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(14) atom. Linkers: 8 CC1=[N]=C(N=N1)CC1=[N]=C(N=N1)C ,5 CC1=NN=C([N]1)CC1=[N]=C(N=N1)C ,3 CC1=NC(=N[N]1)CC1=[N]=C(N=N1)C. Metal clusters: 8 [N]1[N][Cu]N=N[Cu]1 ,4 [N]1[N][Cu]2([N][N][Cu]N=N2)N=N[Cu]1 ,4 [Cu]. The MOF has largest included sphere 3.89 A, density 1.94 g/cm3, surface area 3386.23 m2/g, accessible volume 0.15 cm3/g
MUTZUX_clean	Pb2C17H8O5F6 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pb2C17H8O5F6 clusters. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. The Pb(1)-O(2) bond length is 2.42 Å. The Pb(1)-O(3) bond length is 2.43 Å. The Pb(1)-O(5) bond length is 2.26 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(5) atoms. The Pb(2)-O(4) bond length is 2.60 Å. There is one shorter (2.32 Å) and one longer (2.37 Å) Pb(2)-O(5) bond length. There are seventeen 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 1.52 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(7) atom. The C(2)-C(3) bond length is 1.35 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(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.93 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 1.39 Å. The C(5)-C(8) bond length is 1.53 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 tetrahedral geometry to one C(10), one C(15), one C(5), and one C(9) atom. The C(8)-C(10) bond length is 1.57 Å. The C(8)-C(15) bond length is 1.56 Å. The C(8)-C(9) bond length is 1.56 Å. In the ninth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(8), one F(1), one F(2), and one F(3) atom. The C(9)-F(1) bond length is 1.34 Å. The C(9)-F(2) bond length is 1.32 Å. The C(9)-F(3) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(8), one F(4), one F(5), and one F(6) atom. The C(10)-F(4) bond length is 1.31 Å. The C(10)-F(5) bond length is 1.33 Å. The C(10)-F(6) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(3), and one O(4) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-O(3) bond length is 1.24 Å. The C(11)-O(4) bond length is 1.28 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(17) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-C(17) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(6) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(8) atom. The C(15)-C(16) bond length is 1.38 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(7) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) 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(13) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Pb(1) and one C(11) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Pb(1) and one C(1) atom. In the fourth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Pb(1) and two equivalent Pb(2) atoms. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pb(2) and one C(11) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(9) atom. In the second F site, F(4) is bonded in a single-bond geometry to one C(10) atom. In the third F site, F(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth F site, F(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth F site, F(3) is bonded in a single-bond geometry to one C(9) atom. In the sixth F site, F(2) is bonded in a single-bond geometry to one C(9) atom. Linkers: 4 [O]C(=O)c1ccc(C(c2ccc(C([O])=O)cc2)(C(F)(F)F)C(F)(F)F)cc1. Metal clusters: 2 O=[C]O[Pb](O[Pb])O[C]=O.O=[C]O[Pb](O[Pb])O[C]=O. RCSR code: sql. The MOF has largest included sphere 6.86 A, density 1.41 g/cm3, surface area 2580.89 m2/g, accessible volume 0.43 cm3/g
ZEDQEG_clean	Ca2C5H(SO4)2CH crystallizes in the orthorhombic Pbcn space group. The structure consists of eight 02329_fluka molecules inside a Ca2C5H(SO4)2 framework. In the Ca2C5H(SO4)2 framework, there are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(8), and two equivalent O(7) atoms. The Ca(1)-O(1) bond length is 2.53 Å. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.41 Å. The Ca(1)-O(8) bond length is 2.39 Å. There is one shorter (2.37 Å) and one longer (2.47 Å) Ca(1)-O(7) bond length. In the second Ca site, Ca(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(8) atom. The Ca(2)-O(1) bond length is 2.42 Å. The Ca(2)-O(4) bond length is 2.45 Å. The Ca(2)-O(8) bond length is 2.37 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one S(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.43 Å. The C(1)-S(1) bond length is 1.74 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(2) atom. The C(3)-C(4) bond length is 1.43 Å. The C(3)-S(2) bond length is 1.74 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3) and one O(8) atom. The C(4)-O(8) bond length is 1.31 Å. In the fifth C site, C(6) is bonded in a single-bond geometry to one C(1) and one O(7) atom. The C(6)-O(7) bond length is 1.33 Å. H(1) is bonded in a single-bond geometry to one C(2) 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(1), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.45 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one O(4), one O(5), and one O(6) atom. The S(2)-O(4) bond length is 1.46 Å. The S(2)-O(5) bond length is 1.46 Å. The S(2)-O(6) bond length is 1.46 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one S(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 distorted bent 150 degrees geometry to one Ca(2) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ca(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one C(4) atom. Linkers: 8 [O]c1cc([O])c(S([O])([O])[O])cc1S([O])([O])[O]. Metal clusters: 16 [Ca]. The MOF has largest included sphere 5.11 A, density 1.22 g/cm3, surface area 3495.50 m2/g, accessible volume 0.35 cm3/g
ARUDAU_clean	CoC19N3H12O5(CH)4C7NH4OC2O is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, two dimethyl ether molecules, two schembl6802232 molecules, and one CoC19N3H12O5 cluster. In the CoC19N3H12O5 cluster, Co(1) is bonded in an octahedral geometry to one N(1), one N(4), one O(4), one O(5), one O(6), and one O(7) atom. The Co(1)-N(1) bond length is 2.14 Å. The Co(1)-N(4) bond length is 2.15 Å. The Co(1)-O(4) bond length is 2.16 Å. The Co(1)-O(5) bond length is 2.20 Å. The Co(1)-O(6) bond length is 2.01 Å. The Co(1)-O(7) bond length is 2.03 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(10,11) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(10,11) bond length is 0.93 Å. In the fourth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(19) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-C(19) bond length is 1.49 Å. In the fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(10,11) atom. The C(17)-H(10,11) bond length is 0.93 Å. In the sixth C site, C(19) is bonded in a 3-coordinate geometry to one C(16), one N(3), and one O(3) atom. The C(19)-N(3) bond length is 1.38 Å. The C(19)-O(3) bond length is 1.22 Å. In the seventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one C(24), and one N(3) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(24) bond length is 1.37 Å. The C(20)-N(3) bond length is 1.39 Å. In the eighth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. In the ninth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(14) atom. The C(22)-N(4) bond length is 1.32 Å. The C(22)-H(14) bond length is 0.93 Å. In the tenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(4), and one H(15) atom. The C(23)-C(24) bond length is 1.36 Å. The C(23)-N(4) bond length is 1.32 Å. The C(23)-H(15) bond length is 0.93 Å. In the eleventh C site, C(24) is bonded in a distorted trigonal planar geometry to one C(20), one C(23), and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twelfth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26), one O(4), and one O(5) atom. The C(25)-C(26) bond length is 1.50 Å. The C(25)-O(4) bond length is 1.25 Å. The C(25)-O(5) bond length is 1.26 Å. In the thirteenth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.37 Å. The C(26)-C(28) bond length is 1.39 Å. In the fourteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(17) atom. The C(27)-H(17) bond length is 0.93 Å. In the fifteenth C site, C(28) is bonded in a single-bond geometry to one C(26) and one H(18) atom. The C(28)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(29) is bonded in a single-bond geometry to one C(31) and one H(19) atom. The C(29)-C(31) bond length is 1.41 Å. The C(29)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(30) is bonded in a single-bond geometry to one C(31) and one H(20) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-H(20) bond length is 0.93 Å. In the eighteenth C site, C(31) is bonded in a trigonal planar geometry to one C(29), one C(30), and one C(32) atom. The C(31)-C(32) bond length is 1.48 Å. In the nineteenth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(6), and one O(7) atom. The C(32)-O(6) bond length is 1.25 Å. The C(32)-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 Co(1), one C(1), and one C(5) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(19) and one C(20) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(22), and one C(23) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(10,11) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(30) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one C(19) atom. In the second O site, O(4) is bonded in an L-shaped geometry to one Co(1) and one C(25) atom. In the third O site, O(5) is bonded in an L-shaped geometry to one Co(1) and one C(25) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(1) and one C(32) atom. In the fifth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(32) atom. Linkers: 2 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 5.49 A, density 1.15 g/cm3, surface area 4631.96 m2/g, accessible volume 0.42 cm3/g
BOYYOF_clean	CdC12NH8O4(CH)3 crystallizes in the tetragonal I4_1/a space group. The structure consists of forty-eight 02329_fluka molecules inside a CdC12NH8O4 framework. In the CdC12NH8O4 framework, Cd(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.36 Å. The Cd(1)-O(1) bond length is 2.34 Å. The Cd(1)-O(2) bond length is 2.29 Å. The Cd(1)-O(3) bond length is 2.32 Å. The Cd(1)-O(4) bond length is 2.35 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(8), one O(1), and one O(2) atom. The C(1)-C(8) bond length is 1.49 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 distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(9) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.39 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(1) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-N(1) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(4); one H(3); and two equivalent H(1,2) atoms. The C(5)-H(3) bond length is 0.96 Å. Both C(5)-H(1,2) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one N(1) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-C(8) bond length is 1.40 Å. The C(6)-N(1) 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); one H(5); and two equivalent H(4,6) atoms. The C(7)-H(5) bond length is 0.96 Å. Both C(7)-H(4,6) bond lengths are 0.96 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(6), 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 trigonal planar geometry to one C(10), one C(3), and one C(8) atom. The C(9)-C(10) bond length is 1.49 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 1.37 Å. The C(10)-C(15) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(11) atom. The C(15)-H(11) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(4), and one C(6) atom. There are six inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4,6) 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(7) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(2) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Cd(1) and one C(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one Cd(1) and one C(1) atom. Linkers: 16 Cc1nc(C)c(C([O])=O)c(-c2ccccc2)c1C([O])=O. Metal clusters: 16 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 9.47 A, density 1.14 g/cm3, surface area 4021.65 m2/g, accessible volume 0.45 cm3/g
FAGREM_clean	Zn2C9H4O7 crystallizes in the orthorhombic P2_12_12_1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(4), and one O(6) atom to form ZnO6 octahedra that share corners with two equivalent Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 trigonal pyramid, and a faceface with one Zn(4)O5 square pyramid. The Zn(1)-O(10) bond length is 2.28 Å. The Zn(1)-O(12) bond length is 2.09 Å. The Zn(1)-O(13) bond length is 2.12 Å. The Zn(1)-O(14) bond length is 2.07 Å. The Zn(1)-O(4) bond length is 2.06 Å. The Zn(1)-O(6) bond length is 2.01 Å. In the second Zn site, Zn(2) is bonded to one O(13), one O(14), one O(7), and one O(9) atom to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O5 square pyramid, and a cornercorner with one Zn(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 55-66°. The Zn(2)-O(13) bond length is 1.95 Å. The Zn(2)-O(14) bond length is 1.97 Å. The Zn(2)-O(7) bond length is 1.93 Å. The Zn(2)-O(9) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(11), one O(14), and one O(3) atom to form ZnO4 trigonal pyramids that share a cornercorner with one Zn(1)O6 octahedra and a cornercorner with one Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Zn(3)-O(1) bond length is 1.96 Å. The Zn(3)-O(11) bond length is 1.99 Å. The Zn(3)-O(14) bond length is 2.00 Å. The Zn(3)-O(3) bond length is 2.11 Å. In the fourth Zn site, Zn(4) is bonded to one O(10), one O(13), one O(2), one O(4), and one O(8) atom to form distorted ZnO5 square pyramids that share a cornercorner with one Zn(2)O4 tetrahedra and a faceface with one Zn(1)O6 octahedra. The Zn(4)-O(10) bond length is 2.29 Å. The Zn(4)-O(13) bond length is 2.03 Å. The Zn(4)-O(2) bond length is 2.01 Å. The Zn(4)-O(4) bond length is 2.41 Å. The Zn(4)-O(8) bond length is 2.03 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 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 distorted single-bond geometry to one C(1) and one H(3) atom. 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(4) and one H(4) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(4) 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 1.39 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(9) 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(5) atom. The C(6)-H(5) 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 1.26 Å. The C(7)-O(2) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(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 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.24 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(15), and one C(16) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(15) bond length is 1.38 Å. The C(10)-C(16) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(7) 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(17) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(17) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.50 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(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 bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.26 Å. The C(16)-O(8) 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(10), and one O(9) atom. The C(17)-O(10) bond length is 1.25 Å. The C(17)-O(9) bond length is 1.27 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.26 Å. The C(18)-O(12) bond length is 1.25 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. The H(1)-O(13) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(14) atom. The H(2)-O(14) bond length is 0.98 Å. 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(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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. There are fourteen inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(17) atom. In the second O site, O(10) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(4), and one C(17) atom. In the third O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(18) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(18) atom. In the fifth O site, O(13) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), one Zn(4), and one H(1) atom. In the sixth O site, O(14) is bonded in a distorted tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one H(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(7) atom. In the eighth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(7) atom. In the ninth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(8) atom. In the tenth O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(4), and one C(8) atom. In the eleventh O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the twelfth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the thirteenth O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the fourteenth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(16) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)c(C([O])=O)c1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 7.38 A, density 1.47 g/cm3, surface area 2992.58 m2/g, accessible volume 0.32 cm3/g
KAYBUJ_clean	CaC7NH3O4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one N(1), one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Ca(1)-N(1) bond length is 2.57 Å. The Ca(1)-O(3) bond length is 2.49 Å. The Ca(1)-O(4) bond length is 2.44 Å. There is one shorter (2.44 Å) and one longer (2.48 Å) Ca(1)-O(1) bond length. There is one shorter (2.34 Å) and one longer (2.61 Å) Ca(1)-O(2) bond length. 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 C(6), and one N(1) atom. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.52 Å. The C(1)-N(1) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(3) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.38 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(5) and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(4) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(7)-N(1) bond length is 1.34 Å. The C(7)-H(3) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Ca(1), one C(1), and one C(7) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ca(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(6) atom. Linkers: 4 [O]C(=O)c1ccnc(C([O])=O)c1. Metal clusters: 4 [Ca]. The MOF has largest included sphere 5.49 A, density 1.19 g/cm3, surface area 3840.95 m2/g, accessible volume 0.44 cm3/g
FAPXIG_clean	VC8H3O5 crystallizes in the tetragonal P4_122 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 38°. Both V(1)-O(1) bond lengths are 1.92 Å. Both V(1)-O(2) bond lengths are 2.08 Å. Both V(1)-O(5) bond lengths are 1.88 Å. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 62°. Both V(2)-O(3) bond lengths are 1.90 Å. Both V(2)-O(4) bond lengths are 1.98 Å. Both V(2)-O(6) bond lengths are 2.00 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) 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 1.38 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 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), 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 1.42 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(6)-C(6) 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 single-bond geometry to one C(5), 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(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.29 Å. The C(8)-O(4) bond length is 1.29 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 C(4) 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(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent V(2) atoms. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one C(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one C(8) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one V(2) and one C(8) 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 7.25 A, density 1.13 g/cm3, surface area 3266.42 m2/g, accessible volume 0.51 cm3/g
VEDGAO_clean	Co2C24N4H18O9 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four Co2C24N4H18O9 clusters. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(3), one O(2), one O(5), one O(6), and one O(7) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. The Co(1)-N(1) bond length is 2.15 Å. The Co(1)-N(3) bond length is 2.14 Å. The Co(1)-O(2) bond length is 2.03 Å. The Co(1)-O(5) bond length is 2.09 Å. The Co(1)-O(6) bond length is 2.06 Å. The Co(1)-O(7) bond length is 2.17 Å. In the second Co site, Co(2) is bonded to one N(2), one N(4), one O(1), one O(3), one O(4), and one O(7) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. The Co(2)-N(2) bond length is 2.16 Å. The Co(2)-N(4) bond length is 2.13 Å. The Co(2)-O(1) bond length is 2.07 Å. The Co(2)-O(3) bond length is 2.10 Å. The Co(2)-O(4) bond length is 2.07 Å. The Co(2)-O(7) bond length is 2.14 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(5), one O(3), and one O(9) atom. The C(1)-C(5) bond length is 1.51 Å. The C(1)-O(3) bond length is 1.27 Å. The C(1)-O(9) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(3) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(8) atom. The C(3)-C(15) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(13) and one H(4) atom. The C(4)-C(13) 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 trigonal planar geometry to one C(1), one C(12), and one C(14) atom. The C(5)-C(12) bond length is 1.38 Å. The C(5)-C(14) bond length is 1.39 Å. In the sixth 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 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(1), and one O(5) atom. The C(7)-C(18) bond length is 1.52 Å. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(5) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(6), and one O(8) atom. The C(8)-O(6) bond length is 1.26 Å. The C(8)-O(8) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(6) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-H(6) 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(2) and one H(7) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(13) and one H(8) atom. The C(11)-C(13) bond length is 1.37 Å. The C(11)-H(8) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(5) and one H(9) atom. 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(11), one C(19), and one C(4) atom. The C(13)-C(19) bond length is 1.52 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(5) and one H(10) atom. The C(14)-H(10) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(3) and one H(11) atom. The C(15)-H(11) 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(1) and one H(12) atom. The C(16)-N(1) bond length is 1.35 Å. The C(16)-H(12) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(17)-N(4) bond length is 1.32 Å. The C(17)-H(13) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(20), one C(21), and one C(7) atom. The C(18)-C(20) bond length is 1.38 Å. The C(18)-C(21) bond length is 1.38 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(2), and one O(4) atom. The C(19)-O(2) bond length is 1.25 Å. The C(19)-O(4) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(20)-H(14) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(21)-H(15) 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(1) and one H(16) atom. The C(22)-N(1) bond length is 1.33 Å. The C(22)-H(16) 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 N(3) and one H(17) atom. The C(23)-N(3) bond length is 1.33 Å. The C(23)-H(17) 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(4) and one H(18) atom. The C(24)-N(4) bond length is 1.32 Å. The C(24)-H(18) 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 Co(1), one C(16), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(23), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(17), and one C(24) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) and one O(8) atom. The H(1)-O(7) bond length is 0.99 Å. The H(1)-O(8) bond length is 1.66 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. The H(2)-O(7) bond length is 0.99 Å. 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(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(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(19) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(19) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Co(1), one Co(2), one H(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one C(8) and one H(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one C(1) atom. Linkers: 16 [O]C(=O)c1ccncc1. Metal clusters: 4 O.O=[C]O[Co]1O[C]O[Co](O[C]=O)O[C]O1. The MOF has largest included sphere 5.64 A, density 1.07 g/cm3, surface area 3932.41 m2/g, accessible volume 0.61 cm3/g
YOYRAH_clean	Mn2C45H21(N2O)6(CH)18 crystallizes in the trigonal P-31c space group. The structure consists of thirty-six 02329_fluka molecules inside a Mn2C45H21(N2O)6 framework. In the Mn2C45H21(N2O)6 framework, Mn(1) is bonded in an octahedral geometry to three equivalent N(2) and three equivalent O(1) atoms. All Mn(1)-N(2) bond lengths are 2.29 Å. All Mn(1)-O(1) bond lengths are 2.13 Å. There are nine inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(7) atom. Both C(12)-C(2) bond lengths are 1.40 Å. The C(12)-H(7) bond length is 0.93 Å. In the second C site, C(1) is bonded in a single-bond geometry to one C(11), one C(2), and one H(1) atom. The C(1)-C(11) bond length is 1.40 Å. The C(1)-C(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(12), and one N(1) atom. The C(2)-N(1) bond length is 1.45 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.32 Å. The C(3)-H(2) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one N(1) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(9) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.40 Å. In the sixth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one N(2) atom. The C(9)-N(2) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11) and two equivalent O(1) atoms. The C(10)-C(11) bond length is 1.49 Å. Both C(10)-O(1) bond lengths are 1.25 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(3), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(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(7) is bonded in a single-bond geometry to one C(12) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(10) atom. Linkers: 6 [O]C(=O)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn](O1)O[C]O2. The MOF has largest included sphere 7.09 A, density 1.07 g/cm3, surface area 4596.10 m2/g, accessible volume 0.45 cm3/g
VALZIU_clean	CuC9H5(NO2)2(CH)2CNH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of eight 02329_fluka molecules and four methylamine molecules inside a CuC9H5(NO2)2 framework. In the CuC9H5(NO2)2 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(2), and one O(4) atom. The Cu(1)-N(1) bond length is 2.05 Å. The Cu(1)-N(2) bond length is 2.00 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.96 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(4), one O(3), and one O(4) atom. The C(1)-C(4) bond length is 1.51 Å. The C(1)-O(3) bond length is 1.23 Å. The C(1)-O(4) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(3) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.35 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(4), one C(6), and one H(4) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.39 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one H(5) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(2) bond length is 1.28 Å. In the eighth 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 1.33 Å. The C(8)-H(6) 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(2) and one H(9) atom. The C(12)-N(2) bond length is 1.35 Å. The C(12)-H(9) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(2), 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(12), and one C(8) atom. There are five inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one 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(8) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) 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 bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.43 A, density 1.29 g/cm3, surface area 4189.99 m2/g, accessible volume 0.34 cm3/g
MIHLAR_clean	LaC44H20(NO2)4(CH)4 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixteen 02329_fluka molecules inside a LaC44H20(NO2)4 framework. In the LaC44H20(NO2)4 framework, La(1) is bonded in a distorted pentagonal pyramidal geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(3) bond length is 2.50 Å. The La(1)-O(4) bond length is 2.41 Å. The La(1)-O(5) bond length is 2.41 Å. The La(1)-O(6) bond length is 2.51 Å. The La(1)-O(7) bond length is 2.54 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(20), and one N(1) atom. The C(1)-C(2) bond length is 1.45 Å. The C(1)-C(20) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.37 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.45 Å. The C(3)-H(2) 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(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(1) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(6) atom. The C(5)-C(21) bond length is 1.50 Å. The C(5)-C(6) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-N(2) bond length is 1.39 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 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.45 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-N(2) bond length is 1.38 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(28), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(28) bond length is 1.49 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 N(3) atom. The C(11)-C(12) bond length is 1.43 Å. The C(11)-N(3) bond length is 1.37 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(12)-H(5) bond length is 0.95 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 1.44 Å. The C(13)-H(6) 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 C(15), and one N(3) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-N(3) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(35) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-C(35) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(4) atom. The C(16)-C(17) bond length is 1.44 Å. The C(16)-N(4) bond length is 1.38 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 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(18)-C(19) bond length is 1.45 Å. The C(18)-H(8) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(4) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(4) bond length is 1.37 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(42) atom. The C(20)-C(42) bond length is 1.51 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(26) bond length is 1.40 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(22)-H(9) bond length is 0.95 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(11) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(11) bond length is 0.95 Å. In the twenty-fourth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(27) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-C(27) bond length is 1.53 Å. In the twenty-fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(12) atom. The C(26)-H(12) bond length is 0.95 Å. In the twenty-sixth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.25 Å. The C(27)-O(2) bond length is 1.28 Å. In the twenty-seventh C site, C(28) is bonded in a trigonal planar geometry to one C(10), 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 1.39 Å. In the twenty-eighth C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(13) atom. The C(29)-H(13) bond length is 0.95 Å. In the twenty-ninth 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 1.38 Å. The C(31)-H(15) bond length is 0.95 Å. In the thirtieth 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 1.40 Å. The C(32)-C(34) bond length is 1.50 Å. In the thirty-first C site, C(33) is bonded in a distorted single-bond geometry to one C(28), one C(32), and one H(16) atom. The C(33)-H(16) bond length is 0.95 Å. In the thirty-second C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.27 Å. The C(34)-O(4) bond length is 1.26 Å. In the thirty-third C site, C(35) is bonded in a trigonal planar geometry to one C(15), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-C(40) bond length is 1.40 Å. In the thirty-fourth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(17) atom. The C(36)-H(17) bond length is 0.95 Å. In the thirty-fifth C site, C(38) is bonded in a single-bond geometry to one C(39) and one H(19) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(19) bond length is 0.95 Å. In the thirty-sixth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(41) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(41) bond length is 1.50 Å. In the thirty-seventh C site, C(40) is bonded in a distorted single-bond geometry to one C(35), one C(39), and one H(20) atom. The C(40)-H(20) bond length is 0.95 Å. In the thirty-eighth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.27 Å. The C(41)-O(6) bond length is 1.25 Å. In the thirty-ninth C site, C(42) is bonded in a trigonal planar geometry to one C(20), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.38 Å. The C(42)-C(47) bond length is 1.40 Å. In the fortieth C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(21) atom. The C(43)-H(21) bond length is 0.95 Å. In the forty-first C site, C(45) is bonded in a distorted single-bond geometry to one C(46) and one H(23) atom. The C(45)-C(46) bond length is 1.38 Å. The C(45)-H(23) bond length is 0.95 Å. In the forty-second C site, C(46) is bonded in a trigonal planar geometry to one C(45), one C(47), and one C(48) atom. The C(46)-C(47) bond length is 1.41 Å. The C(46)-C(48) bond length is 1.49 Å. In the forty-third C site, C(47) is bonded in a distorted single-bond geometry to one C(42), one C(46), and one H(24) atom. The C(47)-H(24) bond length is 0.95 Å. In the forty-fourth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(46), one O(7), and one O(8) atom. The C(48)-O(7) bond length is 1.30 Å. The C(48)-O(8) bond length is 1.24 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(1) and one C(4) atom. In the second N site, N(2) is bonded in a water-like geometry to one C(6) and one C(9) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(11) and one C(14) atom. In the fourth N site, N(4) is bonded in a water-like geometry to one C(16) and one C(19) atom. There are twenty 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(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(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(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(22) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(38) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(43) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(45) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(47) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(27) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(27) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(34) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(34) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(41) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(41) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(48) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(48) atom. Linkers: 4 [O]C(=O)c1cccc(/C2=C3\C=C/C(=C(\c4cccc(C([O])=O)c4)C4=N/C(=C(/c5cccc(C([O])=O)c5)C5=CC=C([N]5)/C(c5cccc(C([O])=O)c5)=C5/C=CC2=N5)C=C4)[N]3)c1. Metal clusters: 4 [La]. The MOF has largest included sphere 5.78 A, density 1.34 g/cm3, surface area 4338.21 m2/g, accessible volume 0.30 cm3/g
ABEXEM_clean	LaC7H2(NO3)2 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one O(1), one O(10), one O(12), one O(5), and one O(6) atom. The La(1)-N(1) bond length is 2.74 Å. The La(1)-N(3) bond length is 2.79 Å. The La(1)-O(1) bond length is 2.52 Å. The La(1)-O(10) bond length is 2.53 Å. The La(1)-O(12) bond length is 2.53 Å. The La(1)-O(5) bond length is 2.50 Å. The La(1)-O(6) bond length is 2.52 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to one N(2), one N(4), one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. The La(2)-N(2) bond length is 2.76 Å. The La(2)-N(4) bond length is 2.79 Å. The La(2)-O(11) bond length is 2.51 Å. The La(2)-O(2) bond length is 2.53 Å. The La(2)-O(3) bond length is 2.56 Å. The La(2)-O(7) bond length is 2.50 Å. The La(2)-O(8) bond length is 2.44 Å. The La(2)-O(9) bond length is 2.53 Å. There are fourteen 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 1.33 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 single-bond geometry to one N(2) atom. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-N(1) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(2) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(3) atom. The C(7)-N(3) bond length is 1.33 Å. The C(7)-N(4) bond length is 1.33 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one N(4) atom. The C(8)-C(12) bond length is 1.52 Å. The C(8)-C(9) bond length is 1.41 Å. The C(8)-N(4) bond length is 1.33 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(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one N(3) atom. The C(10)-C(11) bond length is 1.55 Å. The C(10)-N(3) bond length is 1.33 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.26 Å. The C(11)-O(6) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.25 Å. The C(12)-O(8) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(13)-O(10) bond length is 1.25 Å. The C(13)-O(9) bond length is 1.28 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(14)-O(11) bond length is 1.27 Å. The C(14)-O(12) bond length is 1.22 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one La(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one La(2), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one La(1), one C(10), and one C(7) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one La(2), one C(7), 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(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(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. There are twelve 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(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(2) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one La(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one La(2) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one La(2) and one C(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one La(2) and one C(13) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(13) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one La(2) and one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(14) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)ncn1 ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [La]. The MOF has largest included sphere 4.82 A, density 1.76 g/cm3, surface area 2725.40 m2/g, accessible volume 0.28 cm3/g
PIDNEX_clean	ZnC27NH4O4 crystallizes in the orthorhombic Cccm space group. Zn(1) is bonded in a distorted square pyramidal geometry to one N(1), two equivalent O(1), and two equivalent O(2) atoms. The Zn(1)-N(1) bond length is 2.03 Å. Both Zn(1)-O(1) bond lengths are 2.02 Å. Both Zn(1)-O(2) bond lengths are 2.03 Å. There are fourteen inequivalent C sites. In the first C site, C(14) is bonded in a 7-coordinate geometry to one C(14), two equivalent C(12), two equivalent C(13), and two equivalent C(5) atoms. The C(14)-C(14) bond length is 1.48 Å. Both C(14)-C(12) bond lengths are 1.40 Å. Both C(14)-C(13) bond lengths are 1.39 Å. Both C(14)-C(5) bond lengths are 1.41 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(1)-C(1) bond length is 1.50 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(9) bond length is 1.41 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(1) atom. The C(2)-C(3) bond length is 1.34 Å. The C(2)-C(7) bond length is 1.35 Å. The C(2)-H(1) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the fifth C site, C(4) is bonded in a 4-coordinate geometry to one C(10), one C(11), one C(5), and one N(1) atom. The C(4)-C(10) bond length is 1.12 Å. The C(4)-C(11) bond length is 1.16 Å. The C(4)-C(5) bond length is 1.37 Å. The C(4)-N(1) bond length is 1.34 Å. In the sixth C site, C(5) is bonded in a 4-coordinate geometry to one C(12), one C(13), one C(14), and one C(4) atom. The C(5)-C(12) bond length is 1.23 Å. The C(5)-C(13) bond length is 1.18 Å. In the seventh C site, C(6) is bonded in a bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.23 Å. In the eighth C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.38 Å. In the ninth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(2) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-H(2) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a bent 120 degrees geometry to one C(1) and one C(8) atom. In the eleventh C site, C(10) is bonded in a 3-coordinate geometry to one C(11), one C(13), one C(4), and one N(1) atom. The C(10)-C(11) bond length is 1.20 Å. The C(10)-C(13) bond length is 1.39 Å. The C(10)-N(1) bond length is 1.33 Å. In the twelfth C site, C(11) is bonded in a 4-coordinate geometry to one C(10), one C(12), one C(4), and one N(1) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-N(1) bond length is 1.36 Å. In the thirteenth C site, C(12) is bonded in a 4-coordinate geometry to one C(11), one C(13), one C(14), and one C(5) atom. The C(12)-C(13) bond length is 1.19 Å. In the fourteenth C site, C(13) is bonded in a 4-coordinate geometry to one C(10), one C(12), one C(14), and one C(5) atom. N(1) is bonded in a 7-coordinate geometry to one Zn(1), two equivalent C(10), two equivalent C(11), 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(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. Linkers: 4 [C]12[C@@]34[C]5[C@]61[N@@]17[C@]82[C@]23[C@@]34[C@]45[C@]61[C]1[C@@]78[C]2[C@@]341.[C]12[C@]34[C]5[C@@]61[N@]17[C@@]82[C@@]23[C@]34[C@@]45[C@@]61[C]1[C@]78[C]2[C@]341 ,8 [O]C(=O)c1c[c]c(-c2[c]cc(C([O])=O)c[c]2)[c]c1. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 15.33 A, density 0.49 g/cm3, surface area 3767.88 m2/g, accessible volume 1.64 cm3/g
KOJZEP_manual	CuC16H6(NO2)2 crystallizes in the triclinic P1 space group. Cu(1,2,3,4,5,6) is bonded in a square co-planar geometry to one O(1,7,15); one O(4,14,20); one O(6,12,22); and one O(9,17,23) atom. The Cu(1,2,3,4,5,6)-O(1,7,15) bond length is 1.96 Å. The Cu(1,2,3,4,5,6)-O(4,14,20) bond length is 1.96 Å. The Cu(1,2,3,4,5,6)-O(6,12,22) bond length is 1.96 Å. The Cu(1,2,3,4,5,6)-O(9,17,23) bond length is 1.96 Å. There are sixteen inequivalent C sites. In the first C site, C(1,25,57) is bonded in a trigonal planar geometry to one C(2,26,58); one C(6,30,62); and one C(7) atom. The C(1,25,57)-C(2,26,58) bond length is 1.35 Å. The C(1,25,57)-C(6,30,62) bond length is 1.34 Å. The C(1,25,57)-C(7) bond length is 1.51 Å. In the second C site, C(2,26,58) is bonded in a distorted trigonal planar geometry to one C(1,25,57); one C(3,11,19,27,35,43,51,59,67,75,83,91); and one H(1,3,5,7,9,11,13,15,17,19,21,23) atom. The C(2,26,58)-C(3,11,19,27,35,43,51,59,67,75,83,91) bond length is 1.39 Å. The C(2,26,58)-H(1,3,5,7,9,11,13,15,17,19,21,23) bond length is 1.14 Å. In the third C site, C(3,11,19,27,35,43,51,59,67,75,83,91) is bonded in a trigonal planar geometry to one C(2,26,58); one C(4,28,60); and one C(8,16,24,32,40,48,56,64,72,80,88,96) atom. The C(3,11,19,27,35,43,51,59,67,75,83,91)-C(4,28,60) bond length is 1.37 Å. The C(3,11,19,27,35,43,51,59,67,75,83,91)-C(8,16,24,32,40,48,56,64,72,80,88,96) bond length is 1.43 Å. In the fourth C site, C(4,28,60) is bonded in a trigonal planar geometry to one C(12,20,36,44,52,68,76,84,92); one C(3,11,19,27,35,43,51,59,67,75,83,91); and one C(5,29,61) atom. The C(4,28,60)-C(12,20,36,44,52,68,76,84,92) bond length is 1.48 Å. The C(4,28,60)-C(5,29,61) bond length is 1.36 Å. In the fifth C site, C(5,29,61) is bonded in a distorted trigonal planar geometry to one C(4,28,60); one C(6,30,62); and one H(25,28,32) atom. The C(5,29,61)-C(6,30,62) bond length is 1.41 Å. The C(5,29,61)-H(25,28,32) bond length is 1.14 Å. In the sixth C site, C(6,30,62) is bonded in a distorted trigonal planar geometry to one C(1,25,57); one C(5,29,61); and one H(2,8,16) atom. The C(6,30,62)-H(2,8,16) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1,25,57); one O(1,7,15); and one O(2,8,16) atom. The C(7)-O(1,7,15) bond length is 1.25 Å. The C(7)-O(2,8,16) bond length is 1.25 Å. In the eighth C site, C(8,16,24,32,40,48,56,64,72,80,88,96) is bonded in a linear geometry to one C(3,11,19,27,35,43,51,59,67,75,83,91) and one N(1,2,3,4,5,6,7,8,9,10,11,12) atom. The C(8,16,24,32,40,48,56,64,72,80,88,96)-N(1,2,3,4,5,6,7,8,9,10,11,12) bond length is 1.18 Å. In the ninth C site, C(9,17,33,41,49,65,73,81,89) is bonded in a trigonal planar geometry to one C(10,18,34,42,50,66,74,82,90); one C(14,22,38,46,54,70,78,86,94); and one C(15,23,39,71,79,87,95) atom. The C(9,17,33,41,49,65,73,81,89)-C(10,18,34,42,50,66,74,82,90) bond length is 1.35 Å. The C(9,17,33,41,49,65,73,81,89)-C(14,22,38,46,54,70,78,86,94) bond length is 1.34 Å. The C(9,17,33,41,49,65,73,81,89)-C(15,23,39,71,79,87,95) bond length is 1.51 Å. In the tenth C site, C(10,18,34,42,50,66,74,82,90) is bonded in a distorted trigonal planar geometry to one C(3,11,19,27,35,43,51,59,67,75,83,91); one C(9,17,33,41,49,65,73,81,89); and one H(1,3,5,7,9,11,13,15,17,19,21,23) atom. The C(10,18,34,42,50,66,74,82,90)-C(3,11,19,27,35,43,51,59,67,75,83,91) bond length is 1.39 Å. The C(10,18,34,42,50,66,74,82,90)-H(1,3,5,7,9,11,13,15,17,19,21,23) bond length is 1.14 Å. In the eleventh C site, C(12,20,36,44,52,68,76,84,92) is bonded in a trigonal planar geometry to one C(13,21,37,45,53,69,77,85,93); one C(3,11,19,27,35,43,51,59,67,75,83,91); and one C(4,28,60) atom. The C(12,20,36,44,52,68,76,84,92)-C(13,21,37,45,53,69,77,85,93) bond length is 1.36 Å. The C(12,20,36,44,52,68,76,84,92)-C(3,11,19,27,35,43,51,59,67,75,83,91) bond length is 1.37 Å. In the twelfth C site, C(13,21,37,45,53,69,77,85,93) is bonded in a distorted trigonal planar geometry to one C(12,20,36,44,52,68,76,84,92); one C(14,22,38,46,54,70,78,86,94); and one H(26,27,29,30,31,33,34,35,36) atom. The C(13,21,37,45,53,69,77,85,93)-C(14,22,38,46,54,70,78,86,94) bond length is 1.41 Å. The C(13,21,37,45,53,69,77,85,93)-H(26,27,29,30,31,33,34,35,36) bond length is 1.14 Å. In the thirteenth C site, C(14,22,38,46,54,70,78,86,94) is bonded in a distorted trigonal planar geometry to one C(13,21,37,45,53,69,77,85,93); one C(9,17,33,41,49,65,73,81,89); and one H(4,6,10,12,14,18,20,22,24) atom. The C(14,22,38,46,54,70,78,86,94)-H(4,6,10,12,14,18,20,22,24) bond length is 1.14 Å. In the fourteenth C site, C(15,23,39,71,79,87,95) is bonded in a distorted bent 120 degrees geometry to one C(9,17,33,41,49,65,73,81,89); one O(3,5,11,13,19,21); and one O(4,14,20) atom. The C(15,23,39,71,79,87,95)-O(3,5,11,13,19,21) bond length is 1.25 Å. The C(15,23,39,71,79,87,95)-O(4,14,20) bond length is 1.25 Å. In the fifteenth C site, C(31,63) is bonded in a distorted bent 120 degrees geometry to one C(1,25,57); one O(1,7,15); and one O(2,8,16) atom. The C(31,63)-C(1,25,57) bond length is 1.51 Å. The C(31,63)-O(1,7,15) bond length is 1.25 Å. The C(31,63)-O(2,8,16) bond length is 1.25 Å. In the sixteenth C site, C(47,55) is bonded in a distorted bent 120 degrees geometry to one C(9,17,33,41,49,65,73,81,89); one O(3,5,11,13,19,21); and one O(6,12,22) atom. The C(47,55)-C(9,17,33,41,49,65,73,81,89) bond length is 1.51 Å. The C(47,55)-O(3,5,11,13,19,21) bond length is 1.25 Å. The C(47,55)-O(6,12,22) bond length is 1.25 Å. N(1,2,3,4,5,6,7,8,9,10,11,12) is bonded in a single-bond geometry to one C(8,16,24,32,40,48,56,64,72,80,88,96) atom. There are five inequivalent H sites. In the first H site, H(1,3,5,7,9,11,13,15,17,19,21,23) is bonded in a single-bond geometry to one C(2,26,58) atom. In the second H site, H(2,8,16) is bonded in a single-bond geometry to one C(6,30,62) atom. In the third H site, H(4,6,10,12,14,18,20,22,24) is bonded in a single-bond geometry to one C(14,22,38,46,54,70,78,86,94) atom. In the fourth H site, H(25,28,32) is bonded in a single-bond geometry to one C(5,29,61) atom. In the fifth H site, H(26,27,29,30,31,33,34,35,36) is bonded in a single-bond geometry to one C(13,21,37,45,53,69,77,85,93) atom. There are seven inequivalent O sites. In the first O site, O(1,7,15) is bonded in a bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(7) atom. In the second O site, O(2,8,16) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(7) atom. The O(2,8,16)-Cu(1,2,3,4,5,6) bond length is 1.96 Å. In the third O site, O(3,5,11,13,19,21) is bonded in a bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(3,5,11,13,19,21)-Cu(1,2,3,4,5,6) bond length is 1.96 Å. In the fourth O site, O(4,14,20) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. In the fifth O site, O(6,12,22) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(6,12,22)-C(15,23,39,71,79,87,95) bond length is 1.25 Å. In the sixth O site, O(9,17,23) is bonded in a bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(9,17,23)-C(15,23,39,71,79,87,95) bond length is 1.25 Å. In the seventh O site, O(10,18,24) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(10,18,24)-Cu(1,2,3,4,5,6) bond length is 1.96 Å. The O(10,18,24)-C(15,23,39,71,79,87,95) bond length is 1.25 Å. Linkers: 6 N#Cc1cc(C([O])=O)ccc1-c1ccc(C([O])=O)cc1C#N. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 15.61 A, density 0.51 g/cm3, surface area 4488.41 m2/g, accessible volume 1.46 cm3/g
MIJYEK_clean	La2C4NO12 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The La(1)-O(5) bond length is 2.49 Å. The La(1)-O(6) bond length is 2.56 Å. Both La(1)-O(1) bond lengths are 2.57 Å. Both La(1)-O(2) bond lengths are 2.65 Å. Both La(1)-O(3) bond lengths are 2.47 Å. In the second La site, La(2) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. The La(2)-O(5) bond length is 2.46 Å. The La(2)-O(6) bond length is 2.62 Å. Both La(2)-O(2) bond lengths are 2.70 Å. Both La(2)-O(4) bond lengths are 2.48 Å. There is one shorter (2.49 Å) and one longer (2.61 Å) La(2)-O(7) bond length. Both La(2)-O(8) bond lengths are 2.74 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(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 1.26 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 1.26 Å. The C(2)-O(4) bond length is 1.24 Å. N(1) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. The N(1)-O(5) bond length is 1.28 Å. The N(1)-O(6) bond length is 1.29 Å. The N(1)-O(7) bond length is 1.26 Å. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a water-like geometry to two equivalent La(2) atoms. In the second O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one N(1) atom. In the third O site, O(6) is bonded in a distorted single-bond geometry to one La(1), one La(2), and one N(1) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2) and one N(1) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one La(1), one La(2), and one C(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one La(1) and one C(2) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one La(2) and one C(2) atom. Linkers: 8 [O]C(=O)C([O])=O. Metal clusters: 8 [La]. The MOF has largest included sphere 5.37 A, density 2.49 g/cm3, surface area 1919.87 m2/g, accessible volume 0.17 cm3/g
SIVGAH_clean	ZnH9(CN2)4 crystallizes in the orthorhombic Ama2 space group. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(3) bond length is 2.00 Å. The Zn(1)-N(4) bond length is 2.00 Å. There are six inequivalent C sites. In the first 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 1.49 Å. All C(1)-H(1,2,3) bond lengths are 0.96 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(3), and one N(4) atom. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.31 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4) and two equivalent N(1) atoms. The C(3)-C(4) bond length is 1.46 Å. Both C(3)-N(1) bond lengths are 1.33 Å. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to one C(3), two equivalent H(7), two equivalent H(8), and two equivalent H(9) atoms. Both C(4)-H(7) bond lengths are 0.96 Å. Both C(4)-H(8) bond lengths are 0.96 Å. Both C(4)-H(9) bond lengths are 0.96 Å. In the fifth C site, C(5) is bonded in a 6-coordinate geometry to one C(6), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. The C(5)-C(6) bond length is 1.47 Å. Both C(5)-H(4) bond lengths are 0.96 Å. Both C(5)-H(5) bond lengths are 0.96 Å. Both C(5)-H(6) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5) and two equivalent N(2) atoms. Both C(6)-N(2) bond lengths are 1.31 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(3), and one N(5) atom. The N(1)-N(5) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(6), and one N(8) atom. The N(2)-N(8) bond length is 1.36 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Zn(1), one C(2), and one N(7) atom. The N(3)-N(7) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), and one N(6) atom. The N(4)-N(6) bond length is 1.38 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(1) and one N(5) atom. The N(5)-N(5) bond length is 1.30 Å. In the sixth N site, N(6) is bonded in a water-like geometry to one N(4) and one N(7) atom. The N(6)-N(7) bond length is 1.28 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(3) and one N(6) atom. In the eighth N site, N(8) is bonded in a water-like geometry to one N(2) and one N(8) atom. The N(8)-N(8) bond length is 1.29 Å. There are seven 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(5) 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. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(4) atom. Linkers: 2 C.[C]1=N[N]N=N1.[H].[H] ,1 CC1=NN=N[N]1 ,1 C.C.C.[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH3].[CH3].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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[Zn].[C][N].[C][N].[C][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].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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][C][N][Zn]([N][N])[N][N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N].[N][N][N].[N][N][N].[N][Zn][N].[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]. Metal clusters: 4 [Zn]. The MOF has largest included sphere 5.62 A, density 1.14 g/cm3, surface area 4370.85 m2/g, accessible volume 0.54 cm3/g
OPAPIF_clean	Eu(CO2)3(C4N4H6S)2C4N3H4SNH2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 65901-92-0 molecules, two ammonia molecules, two C4N3H4S clusters, and one Eu(CO2)3 cluster. In each C4N3H4S cluster, there are four inequivalent C sites. In the first C site, C(11) is bonded in a water-like geometry to two equivalent H(15,16) and one S(2) atom. Both C(11)-H(15,16) bond lengths are 0.97 Å. The C(11)-S(2) bond length is 1.81 Å. In the second C site, C(13) is bonded in a distorted water-like geometry to one N(1), one N(5), and one S(2) atom. The C(13)-N(1) bond length is 1.37 Å. The C(13)-N(5) bond length is 1.30 Å. The C(13)-S(2) bond length is 1.74 Å. In the third C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one N(1), and one N(2) atom. The C(14)-C(15) bond length is 1.49 Å. The C(14)-N(1) bond length is 1.37 Å. The C(14)-N(2) bond length is 1.30 Å. In the fourth C site, C(15) is bonded in a water-like geometry to one C(14) and two equivalent H(17,18) atoms. Both C(15)-H(17,18) bond lengths are 0.97 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(13) and one C(14) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(14) atom. In the third N site, N(5) is bonded in a distorted single-bond geometry to one C(13) atom. There are two inequivalent H sites. In the first H site, H(15,16) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(17,18) is bonded in a single-bond geometry to one C(15) atom. S(2) is bonded in a water-like geometry to one C(11) and one C(13) atom. In the Eu(CO2)3 cluster, Eu(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Eu(1)-O(1) bond length is 2.41 Å. The Eu(1)-O(3) bond length is 2.46 Å. The Eu(1)-O(4) bond length is 2.37 Å. The Eu(1)-O(5) bond length is 2.56 Å. The Eu(1)-O(6) bond length is 2.53 Å. There is one shorter (2.36 Å) and one longer (2.64 Å) Eu(1)-O(2) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(3)-O(2) bond length is 1.25 Å. The C(3)-O(3) bond length is 1.25 Å. In the third C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(12)-O(5) bond length is 1.24 Å. The C(12)-O(6) bond length is 1.27 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Eu(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Eu(1) and one C(12) atom. Linkers: 3 Nn1c(CCc2nnc(SCC([O])=O)n2N)nnc1SCC([O])=O. Metal clusters: 1 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.81 A, density 1.59 g/cm3, surface area 3768.51 m2/g, accessible volume 0.25 cm3/g
QISNAJ_clean	Cd2C9H3O6Cl crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one Cl(1) atom. The Cd(1)-O(2) bond length is 2.17 Å. The Cd(1)-O(3) bond length is 2.71 Å. The Cd(1)-O(4) bond length is 2.24 Å. The Cd(1)-O(6) bond length is 2.19 Å. The Cd(1)-Cl(1) bond length is 2.42 Å. In the second Cd site, Cd(2) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(5) atom. The Cd(2)-O(1) bond length is 2.26 Å. The Cd(2)-O(3) bond length is 2.29 Å. The Cd(2)-O(5) bond length is 2.24 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(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.49 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 bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.23 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 1.52 Å. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.39 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(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(9)-H(3) 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(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cd(1), one Cd(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(3) atom. Cl(1) is bonded in a single-bond geometry to one Cd(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 Cl[Cd]12O[C]O[Cd](O[C]O1)O[C]O2. RCSR code: srs. The MOF has largest included sphere 6.86 A, density 1.06 g/cm3, surface area 2915.44 m2/g, accessible volume 0.69 cm3/g
HARGUC_clean	KBi2(C6O7)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(6) atom. The K(1)-O(1) bond length is 2.88 Å. The K(1)-O(10) bond length is 2.88 Å. The K(1)-O(11) bond length is 2.84 Å. The K(1)-O(6) bond length is 2.81 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(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 1.22 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1) and one C(3) atom. The C(2)-C(3) bond length is 1.53 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 O(7) atom. The C(3)-C(4) bond length is 1.57 Å. The C(3)-O(7) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. The C(4)-C(5) 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(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(6)-O(5) bond length is 1.31 Å. The C(6)-O(6) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(8), and one O(9) atom. The C(7)-C(8) bond length is 1.52 Å. The C(7)-O(8) bond length is 1.24 Å. The C(7)-O(9) bond length is 1.29 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 1.53 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 O(14) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-O(14) bond length is 1.43 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 1.51 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(10), and one O(11) atom. The C(11)-O(10) bond length is 1.25 Å. The C(11)-O(11) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(13) atom. The C(12)-O(12) bond length is 1.28 Å. The C(12)-O(13) bond length is 1.25 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Bi(1)-O(10) bond length is 2.44 Å. The Bi(1)-O(3) bond length is 2.46 Å. The Bi(1)-O(5) bond length is 2.33 Å. The Bi(1)-O(7) bond length is 2.12 Å. The Bi(1)-O(8) bond length is 2.51 Å. The Bi(1)-O(9) bond length is 2.43 Å. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(14), and one O(2) atom. The Bi(2)-O(1) bond length is 2.46 Å. The Bi(2)-O(11) bond length is 2.44 Å. The Bi(2)-O(12) bond length is 2.28 Å. The Bi(2)-O(14) bond length is 2.12 Å. The Bi(2)-O(2) bond length is 2.50 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one C(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one C(1) and one Bi(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(5) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one C(6) and one Bi(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one C(3) and one Bi(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(7) and one Bi(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one C(7) and one Bi(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one K(1), one C(11), and one Bi(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one K(1), one C(11), and one Bi(2) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one C(12) and one Bi(2) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one C(9) and one Bi(2) atom. Linkers: 8 [O]C(=O)[C]C([O])([C]C([O])=O)C([O])=O. Metal clusters: 4 [K] ,8 [Bi]. The MOF has largest included sphere 4.74 A, density 2.25 g/cm3, surface area 2200.81 m2/g, accessible volume 0.17 cm3/g
YUZCAZ_clean	ZnC5N8H6 crystallizes in the trigonal P3_121 space group. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(6) atom. The Zn(1)-N(1) bond length is 1.96 Å. The Zn(1)-N(3) bond length is 1.98 Å. The Zn(1)-N(5) bond length is 1.97 Å. The Zn(1)-N(6) bond length is 1.98 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-N(4) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-N(2) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.36 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2); one C(4); and two equivalent H(5,6) atoms. The C(3)-C(4) bond length is 1.49 Å. Both C(3)-H(5,6) bond lengths are 0.99 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one N(5), and one N(6) atom. The C(4)-N(5) bond length is 1.36 Å. The C(4)-N(6) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(5), one N(7), and one N(8) atom. The C(5)-N(5) bond length is 1.36 Å. The C(5)-N(7) bond length is 1.31 Å. The C(5)-N(8) bond length is 1.38 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.40 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(1), one H(1), and one H(2) atom. The N(4)-H(1) bond length is 0.94 Å. The N(4)-H(2) bond length is 0.91 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(4), and one N(7) atom. The N(6)-N(7) bond length is 1.39 Å. In the seventh N site, N(7) is bonded in a distorted water-like geometry to one C(5) and one N(6) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one C(5), one H(3), and one H(4) atom. The N(8)-H(3) bond length is 0.96 Å. The N(8)-H(4) bond length is 0.91 Å. There are five 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(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(8) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(3) atom. Linkers: 4 NC1=NN=C([N]1)CC1=[N]=C(N=N1)N ,1 NC1=NN=C(CC2=NC(N)=N[N]2)[N]1 ,1 NC1=NN=C(CC2=NN=C(N)[N]2)[N]1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 5.54 A, density 1.48 g/cm3, surface area 3843.83 m2/g, accessible volume 0.35 cm3/g
DIWNAA_clean	MgH8(C7O3)2 crystallizes in the trigonal P3_221 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(3) bond lengths are 2.02 Å. There are seven inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(4)-C(1) bond length is 1.39 Å. The C(4)-C(3) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.95 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(2), and one O(3) atom. The C(5)-C(7) bond length is 1.49 Å. The C(5)-O(2) bond length is 1.28 Å. The C(5)-O(3) bond length is 1.25 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one O(1) atom. The C(6)-C(1) bond length is 1.41 Å. The C(6)-C(2) bond length is 1.38 Å. The C(6)-O(1) bond length is 1.38 Å. In the fourth C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(7)-C(2) bond length is 1.39 Å. The C(7)-C(3) bond length is 1.36 Å. In the fifth C site, C(1) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. The C(1)-C(1) bond length is 1.46 Å. In the sixth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(6), one C(7), and one H(4) atom. The C(2)-H(4) bond length is 0.95 Å. In the seventh C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one H(1) atom. The C(3)-H(1) bond length is 0.95 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 distorted linear geometry to one O(1) and one O(2) atom. The H(3)-O(1) bond length is 1.04 Å. The H(3)-O(2) bond length is 1.44 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one C(6), and one H(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(5) and one H(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(5) atom. Linkers: 1 [O]C(=O)c1ccc(-c2ccc(C(=O)O[Mg]OC(=O)c3ccc(-c4ccc(C([O])=O)cc4O)c(O)c3)cc2O)c(O)c1.[O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2O)c(O)c1. Metal clusters: 2 O=[C]O[Mg]O[C]=O.[OH].[OH]. RCSR code: tsx. The MOF has largest included sphere 6.52 A, density 0.65 g/cm3, surface area 4700.06 m2/g, accessible volume 1.04 cm3/g
CUMKIG03_clean	CoH42(C7N2)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoH42(C7N2)6 cluster. Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(5) atoms. Both Co(1)-N(1) bond lengths are 2.20 Å. Both Co(1)-N(3) bond lengths are 2.13 Å. Both Co(1)-N(5) bond lengths are 2.17 Å. There are twenty-one 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 1.36 Å. The C(1)-N(1) 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 3-coordinate geometry to one C(1), one N(2), and one H(2) atom. The C(2)-N(2) bond length is 1.36 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(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.32 Å. The C(3)-N(2) 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 3-coordinate geometry to one C(5), one N(2), one H(4), and one H(5) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-N(2) bond length is 1.46 Å. The C(4)-H(4) bond length is 0.97 Å. The C(4)-H(5) bond length is 0.97 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 1.39 Å. The C(5)-C(7) 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(6,7) atom. The C(6)-H(6,7) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(6,7) atom. The C(7)-H(6,7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(8) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-N(3) bond length is 1.38 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one H(9) atom. The C(9)-N(4) bond length is 1.37 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(3), one N(4), and one H(10) atom. The C(10)-N(3) bond length is 1.32 Å. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(4), one H(11), and one H(12) atom. The C(11)-C(12) bond length is 1.51 Å. The C(11)-N(4) bond length is 1.47 Å. The C(11)-H(11) bond length is 0.97 Å. The C(11)-H(12) bond length is 0.97 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(14) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(14) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(12) and one H(13) atom. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(14) atom. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(5), and one H(15) atom. The C(15)-C(16) bond length is 1.35 Å. The C(15)-N(5) bond length is 1.38 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(6), and one H(16) atom. The C(16)-N(6) bond length is 1.37 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(17) atom. The C(17)-N(5) bond length is 1.33 Å. The C(17)-N(6) bond length is 1.35 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(19); one N(6); and two equivalent H(18,19) atoms. The C(18)-C(19) bond length is 1.51 Å. The C(18)-N(6) bond length is 1.48 Å. Both C(18)-H(18,19) bond lengths are 0.97 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(21) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(21) bond length is 1.39 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(20) atom. The C(20)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(19) and one H(21) atom. The C(21)-H(21) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(10), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(1), one C(15), and one C(17) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(18) atom. There are nineteen 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(4) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the seventeenth H site, H(18,19) is bonded in a single-bond geometry to one C(18) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(21) atom. Linkers: 3 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1. Metal clusters: 1 [Co]. The MOF has largest included sphere 4.60 A, density 1.12 g/cm3, surface area 5498.55 m2/g, accessible volume 0.42 cm3/g
ELOZEK_clean	Pb3C12P4H12(NO6)2 crystallizes in the trigonal R-3 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(2), one O(5), and one O(8) atom. The Pb(1)-O(1) bond length is 2.33 Å. The Pb(1)-O(12) bond length is 2.57 Å. The Pb(1)-O(2) bond length is 2.48 Å. The Pb(1)-O(5) bond length is 2.53 Å. The Pb(1)-O(8) bond length is 2.40 Å. In the second Pb site, Pb(2) is bonded to one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted PbO5 square pyramids that share a cornercorner with one P(2)CO3 tetrahedra, corners with two equivalent P(1)CO3 tetrahedra, and corners with two equivalent P(3)CO3 tetrahedra. The Pb(2)-O(2) bond length is 2.69 Å. The Pb(2)-O(3) bond length is 2.27 Å. The Pb(2)-O(5) bond length is 2.62 Å. The Pb(2)-O(7) bond length is 2.37 Å. The Pb(2)-O(8) bond length is 2.62 Å. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one N(1), one O(11), one O(4), one O(7), and one O(9) atom. The Pb(3)-N(1) bond length is 2.86 Å. The Pb(3)-O(11) bond length is 2.37 Å. The Pb(3)-O(4) bond length is 2.81 Å. The Pb(3)-O(7) bond length is 2.66 Å. The Pb(3)-O(9) bond length is 2.31 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded to one P(2), one N(1), one H(1), and one H(2) atom to form distorted corner-sharing CPH2N tetrahedra. The C(1)-P(2) bond length is 1.83 Å. The C(1)-N(1) bond length is 1.49 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 to one P(1); one N(1); and two equivalent H(3,4) atoms to form distorted corner-sharing CPH2N tetrahedra. The C(2)-P(1) bond length is 1.84 Å. The C(2)-N(1) bond length is 1.45 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one C(4), one N(1), one H(5), and one H(6) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(1) bond length is 1.54 Å. The C(3)-H(5) bond length is 0.97 Å. The C(3)-H(6) bond length is 0.97 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 1.39 Å. The C(4)-C(6) bond length is 1.15 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh C site, C(7) is bonded to one P(3), one N(2), one H(7), and one H(8) atom to form distorted corner-sharing CPH2N tetrahedra. The C(7)-P(3) bond length is 1.82 Å. The C(7)-N(2) bond length is 1.45 Å. The C(7)-H(7) bond length is 0.97 Å. The C(7)-H(8) bond length is 0.97 Å. In the eighth C site, C(8) is bonded to one P(4), one N(2), one H(10), and one H(9) atom to form distorted corner-sharing CPH2N tetrahedra. The C(8)-P(4) bond length is 1.89 Å. The C(8)-N(2) bond length is 1.44 Å. The C(8)-H(10) bond length is 0.97 Å. The C(8)-H(9) bond length is 0.97 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(10), one N(2), one H(11), and one H(12) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-N(2) bond length is 1.52 Å. The C(9)-H(11) bond length is 0.97 Å. The C(9)-H(12) bond length is 0.97 Å. In the tenth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.49 Å. The C(10)-C(12) bond length is 1.53 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10) atom. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(2), one O(1), one O(2), and one O(3) atom to form distorted PCO3 tetrahedra that share corners with two equivalent Pb(2)O5 square pyramids. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. In the second P site, P(2) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form PCO3 tetrahedra that share a cornercorner with one Pb(2)O5 square pyramid. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.50 Å. In the third P site, P(3) is bonded to one C(7), one O(7), one O(8), and one O(9) atom to form PCO3 tetrahedra that share corners with two equivalent Pb(2)O5 square pyramids. The P(3)-O(7) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.51 Å. In the fourth P site, P(4) is bonded in a distorted tetrahedral geometry to one C(8), one O(10), one O(11), and one O(12) atom. The P(4)-O(10) bond length is 1.56 Å. The P(4)-O(11) bond length is 1.51 Å. The P(4)-O(12) bond length is 1.54 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one Pb(3), one C(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(7), one C(8), and one C(9) 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(1) atom. In the third H site, H(3,4) 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(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(9) atom. There are twelve inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Pb(2) and one P(1) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Pb(3) and one P(2) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one P(2) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one P(2) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(3), and one P(3) atom. In the sixth O site, O(1) is bonded in a distorted single-bond geometry to one Pb(1) and one P(1) atom. In the seventh O site, O(2) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Pb(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Pb(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Pb(1) and one P(4) atom. Linkers: 6 [C][C]([C])CN(CP([O])([O])=O)CP([O])([O])=O ,6 [C]C(=[C])CN(CP([O])([O])=O)CP([O])([O])=O. Metal clusters: 18 [Pb]. The MOF has largest included sphere 5.95 A, density 2.80 g/cm3, surface area 2056.14 m2/g, accessible volume 0.11 cm3/g
FELVOJ_clean	CaEuH12(C4O5)3 crystallizes in the cubic Fd-3c space group. Ca(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. All Ca(1)-O(2) bond lengths are 2.32 Å. Eu(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Eu(1)-O(3) bond lengths are 2.47 Å. All Eu(1)-O(1) bond lengths are 2.41 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one H(1), one H(2), and one O(3) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. The C(1)-O(3) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and two equivalent C(1) atoms. Linkers: 24 [O]C(=O)COCC([O])=O. Metal clusters: 8 [Ca] ,8 [Eu]. The MOF has largest included sphere 5.98 A, density 1.64 g/cm3, surface area 3343.35 m2/g, accessible volume 0.25 cm3/g
DIYKAZ_clean	CdC10H7(NO2)2(CH)4 crystallizes in the monoclinic C2/c space group. The structure consists of eight isobutylene molecules inside a CdC10H7(NO2)2 framework. In the CdC10H7(NO2)2 framework, Cd(1) is bonded in a distorted octahedral geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.28 Å. The Cd(1)-N(2) bond length is 2.38 Å. The Cd(1)-O(1) bond length is 2.55 Å. The Cd(1)-O(2) bond length is 2.32 Å. The Cd(1)-O(3) bond length is 2.31 Å. The Cd(1)-O(4) bond length is 2.20 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(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 1.26 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 N(1) and one H(3) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(3) 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(4) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one N(2) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.39 Å. The C(4)-N(2) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(9) atom. The C(5)-C(9) bond length is 1.40 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(11), one C(4), and one H(7) atom. The C(8)-C(11) bond length is 1.40 Å. The C(8)-H(7) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a single-bond geometry to one C(5) and one H(8) atom. The C(9)-H(8) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(14) bond length is 1.52 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(12)-H(9) bond length is 0.93 Å. In the tenth 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 1.25 Å. The C(14)-O(4) 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 Cd(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one Cd(1), one C(4), one H(1), and one H(2) atom. The N(2)-H(1) bond length is 0.90 Å. The N(2)-H(2) bond length is 0.90 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) 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(7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(14) atom. Linkers: 8 Nc1cc(C([O])=O)ccc1C([O])=O ,4 c1cc(CCc2ccncc2)ccn1. Metal clusters: 4 N[Cd]12(O[C]O1)O[C]O[Cd]1(N)(O[C]O1)O[C]O2. RCSR code: ant. The MOF has largest included sphere 4.38 A, density 1.73 g/cm3, surface area 3554.72 m2/g, accessible volume 0.19 cm3/g
VUNYUZ_clean	Zn2H2(C2O3)3(CH)2 is Indium-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules and four Zn2H2(C2O3)3 clusters. In each Zn2H2(C2O3)3 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square pyramidal geometry to one O(1), one O(4), one O(5), one O(7), and one O(9) atom. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(4) bond length is 2.13 Å. The Zn(1)-O(5) bond length is 2.14 Å. The Zn(1)-O(7) bond length is 2.03 Å. The Zn(1)-O(9) bond length is 2.19 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to one O(2), one O(3), one O(6), and one O(8) atom. The Zn(2)-O(2) bond length is 2.01 Å. The Zn(2)-O(3) bond length is 2.04 Å. The Zn(2)-O(6) bond length is 2.15 Å. The Zn(2)-O(8) bond length is 2.08 Å. There are six inequivalent C sites. In the first C site, C(2) is bonded in a distorted water-like geometry to one H(2) and one O(9) atom. The C(2)-H(2) bond length is 0.98 Å. The C(2)-O(9) bond length is 1.44 Å. In the second C site, C(3) is bonded in a distorted water-like geometry to one H(3) and one O(9) atom. The C(3)-H(3) bond length is 0.98 Å. The C(3)-O(9) bond length is 1.46 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(2) bond length is 1.23 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(6)-O(3) bond length is 1.27 Å. The C(6)-O(4) bond length is 1.24 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.26 Å. The C(7)-O(6) bond length is 1.24 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(8)-O(7) bond length is 1.26 Å. The C(8)-O(8) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are nine 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(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(2) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(2) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted 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 120 degrees geometry to one Zn(2) and one C(8) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Zn(1), one C(2), and one C(3) atom. Linkers: 24 [O]C(=O)[C@@H]1[C@H](C([O])=O)[C@@H](C([O])=O)O[C@H]1C([O])=O. Metal clusters: 48 [Zn]. The MOF has largest included sphere 6.45 A, density 1.73 g/cm3, surface area 2889.96 m2/g, accessible volume 0.30 cm3/g
PUWDIU_clean	Zn3C18H6O13 crystallizes in the tetragonal I4cm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(4), one O(6), 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 1.98 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(6) bond length is 1.95 Å. The Zn(1)-O(7) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing ZnO5 square pyramids. The Zn(2)-O(7) bond length is 2.11 Å. Both Zn(2)-O(1) bond lengths are 2.10 Å. Both Zn(2)-O(3) bond lengths are 2.09 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(6) bond length is 1.43 Å. The C(1)-C(7) 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), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.41 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(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.96 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 1.37 Å. The C(5)-C(9) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.96 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 1.24 Å. The C(7)-O(2) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.22 Å. The C(8)-O(4) bond length is 1.30 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.22 Å. The C(9)-O(6) bond length is 1.30 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(6) is bonded in a water-like geometry to one Zn(1) and one C(9) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 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: sab. The MOF has largest included sphere 8.22 A, density 1.09 g/cm3, surface area 3619.09 m2/g, accessible volume 0.55 cm3/g
SUXYEQ_clean	DyC16H16(NO)8 crystallizes in the tetragonal I4_1/acd space group. Dy(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Dy(1)-O(1) bond lengths are 2.33 Å. All Dy(1)-O(2) bond lengths are 2.37 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.36 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(1), one N(1), and one H(2) atom. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(3) atom. The C(3)-C(4) bond length is 1.37 Å. 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 trigonal planar geometry to one C(3), one N(2), and one H(4) atom. The C(4)-N(2) bond length is 1.36 Å. The C(4)-H(4) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one O(1) atom. The N(1)-O(1) bond length is 1.31 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one C(4), and one O(2) atom. The N(2)-O(2) bond length is 1.30 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 two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Dy(1) and one N(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Dy(1) and one N(1) atom. Linkers: 32 [O-][n+]1cc[n+]([O-])cc1. Metal clusters: 8 [O].[O].[O][Dy]([O])([O])([O])([O])[O]. RCSR code: bcu. The MOF has largest included sphere 4.32 A, density 1.54 g/cm3, surface area 3279.88 m2/g, accessible volume 0.25 cm3/g
FELWUQ_clean	CaYH12(C4O5)3 crystallizes in the cubic Fd-3c space group. Ca(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. All Ca(1)-O(2) bond lengths are 2.33 Å. Y(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Y(1)-O(3) bond lengths are 2.43 Å. All Y(1)-O(1) bond lengths are 2.36 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one H(1), one H(2), and one O(3) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. The C(1)-O(3) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Y(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Y(1) and two equivalent C(1) atoms. Linkers: 24 [O]C(=O)COCC([O])=O. Metal clusters: 8 [Ca] ,8 [Y]. The MOF has largest included sphere 5.94 A, density 1.50 g/cm3, surface area 3669.61 m2/g, accessible volume 0.27 cm3/g
FEYDET_clean	InC9H3O7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(14), one O(2), one O(3), one O(4), and one O(9) atom. The In(1)-O(1) bond length is 2.57 Å. The In(1)-O(13) bond length is 2.01 Å. The In(1)-O(14) bond length is 2.08 Å. The In(1)-O(2) bond length is 2.14 Å. The In(1)-O(3) bond length is 2.21 Å. The In(1)-O(4) bond length is 2.36 Å. The In(1)-O(9) bond length is 2.33 Å. In the second In site, In(2) is bonded in a distorted pentagonal bipyramidal geometry to one O(10), one O(13), one O(14), one O(5), one O(6), one O(7), and one O(8) atom. The In(2)-O(10) bond length is 2.13 Å. The In(2)-O(13) bond length is 2.15 Å. The In(2)-O(14) bond length is 2.15 Å. The In(2)-O(5) bond length is 2.50 Å. The In(2)-O(6) bond length is 2.24 Å. The In(2)-O(7) bond length is 2.30 Å. The In(2)-O(8) bond length is 2.35 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.48 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(9) bond length is 1.51 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(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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.21 Å. The C(7)-O(2) bond length is 1.30 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 1.29 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.24 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(15), and one C(16) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.42 Å. The C(10)-C(16) bond length is 1.51 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 1.37 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(17) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(17) 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), one C(14), and one H(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(5) 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 1.35 Å. The C(14)-C(18) bond length is 1.50 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.29 Å. The C(16)-O(8) bond length is 1.23 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(17)-O(10) bond length is 1.30 Å. The C(17)-O(9) bond length is 1.27 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.27 Å. The C(18)-O(12) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one In(1) and one C(7) atom. In the second O site, O(2) is bonded in a water-like geometry to one In(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one In(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one In(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one In(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one In(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one In(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one In(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one In(2) and one C(17) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one In(1) and one In(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one In(1) and one In(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [In]. RCSR code: srs. The MOF has largest included sphere 5.39 A, density 1.75 g/cm3, surface area 3117.23 m2/g, accessible volume 0.24 cm3/g
YAGRON_clean	Ga3P3HO13F3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent F(1) atoms to form GaO4F2 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Ga(1)O4F2 octahedra. The Ga(1)-O(2) bond length is 1.92 Å. The Ga(1)-O(3) bond length is 1.94 Å. The Ga(1)-O(5) bond length is 1.89 Å. The Ga(1)-O(6) bond length is 1.92 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Ga(1)-F(1) bond length. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(10), one O(11), one O(13), one F(2), and one F(3) atom. The Ga(2)-H(1) bond length is 1.67 Å. The Ga(2)-O(1) bond length is 1.90 Å. The Ga(2)-O(10) bond length is 1.92 Å. The Ga(2)-O(11) bond length is 1.90 Å. The Ga(2)-O(13) bond length is 1.92 Å. The Ga(2)-F(2) bond length is 2.03 Å. The Ga(2)-F(3) bond length is 1.98 Å. In the third Ga site, Ga(3) is bonded to one O(13), one O(4), one O(7), one O(8), one F(2), and one F(3) atom to form GaO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The Ga(3)-O(13) bond length is 1.90 Å. The Ga(3)-O(4) bond length is 1.98 Å. The Ga(3)-O(7) bond length is 1.90 Å. The Ga(3)-O(8) bond length is 1.96 Å. The Ga(3)-F(2) bond length is 1.94 Å. The Ga(3)-F(3) bond length is 1.98 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4F2 octahedra and corners with two equivalent Ga(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra and a cornercorner with one Ga(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.60 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra and a cornercorner with one Ga(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(5) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.55 Å. H(1) is bonded in a single-bond geometry to one Ga(2) and one O(13) atom. The H(1)-O(13) bond length is 0.86 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ga(2), one Ga(3), and one H(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Ga(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to one Ga(2) and one Ga(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ga(2) and one Ga(3) atom. Linkers: 24 [O]P([O])([O])=O ,8 [OH]. Metal clusters: 24 [Ga]. The MOF has largest included sphere 4.82 A, density 2.23 g/cm3, surface area 2240.20 m2/g, accessible volume 0.18 cm3/g
ITIWAK_clean	CdH34(C23N6)2(CH)2 is Indium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules and four CdH34(C23N6)2 clusters. In each CdH34(C23N6)2 cluster, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(6) atoms. Both Cd(1)-N(1) bond lengths are 2.36 Å. Both Cd(1)-N(2) bond lengths are 2.33 Å. Both Cd(1)-N(6) bond lengths are 2.42 Å. There are twenty-three inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.48 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.41 Å. The C(6)-C(7) bond length is 1.38 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.95 Å. In the sixth 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 seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(7) bond length is 0.95 Å. In the eighth 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 1.49 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(8) atom. The C(11)-H(8) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one N(2), and one N(4) atom. The C(12)-N(2) bond length is 1.28 Å. The C(12)-N(4) bond length is 1.36 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one N(4) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-N(3) bond length is 1.31 Å. The C(13)-N(4) bond length is 1.35 Å. In the twelfth 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 1.37 Å. In the thirteenth 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 fourteenth 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 1.42 Å. The C(16)-H(10) bond length is 0.95 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 H(11) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-C(20) bond length is 1.52 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), 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 trigonal planar geometry to one C(18), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(24) bond length is 1.39 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13,16) atom. The C(21)-H(13,16) bond length is 0.95 Å. In the twentieth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(14) atom. The C(22)-N(6) bond length is 1.31 Å. The C(22)-H(14) bond length is 0.95 Å. In the twenty-first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(15) atom. The C(23)-N(6) bond length is 1.35 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 single-bond geometry to one C(20) and one H(13,16) atom. The C(24)-H(13,16) bond length is 0.95 Å. In the twenty-third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(12), 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 distorted water-like geometry to one C(13) and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(5) atom. The N(4)-N(5) bond length is 1.43 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4), one H(17), and one H(18) atom. The N(5)-H(17) bond length is 0.91 Å. The N(5)-H(18) bond length is 0.91 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(22), and one C(23) 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(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) 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(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(13,16) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one N(5) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one N(5) atom. Linkers: 8 Nn1c(-c2cccc(-c3ccncc3)c2)nnc1-c1cccc(-c2ccncc2)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.03 A, density 1.10 g/cm3, surface area 4852.78 m2/g, accessible volume 0.38 cm3/g
LOMFEY_clean	CdC15N2H11CH is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen 02329_fluka molecules and eighteen CdC15N2H11 clusters. In each CdC15N2H11 cluster, Cd(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(2) atom. The Cd(1)-N(1) bond length is 2.26 Å. The Cd(1)-N(2) bond length is 2.30 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(1)-C(2) 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(1), one C(11), and one C(8) atom. The C(2)-C(11) bond length is 1.49 Å. The C(2)-C(8) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(5) and one H(2,4) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(2,4) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one C(5), and one C(6) atom. The C(4)-C(16) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.49 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(7) atom. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(3) atom. The C(6)-C(10) 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 distorted single-bond geometry to one C(5) and one H(2,4) atom. The C(7)-H(2,4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(8)-H(5) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one H(6) atom. The C(9)-C(16) bond length is 1.39 Å. The C(9)-N(1) bond length is 1.32 Å. The C(9)-H(6) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one H(7) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(2), and one N(2) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(2) bond length is 1.36 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a single-bond geometry to one C(15) and one H(10) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-H(10) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one N(2), and one H(11) atom. The C(15)-N(2) bond length is 1.36 Å. The C(15)-H(11) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one H(12) atom. The C(16)-H(12) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(15) atom. There are ten 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(2,4) 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(6) 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(10) 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(14) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. Linkers: 2 c1ccc(-c2ccc(-c3ccncc3)cc2)nc1. Metal clusters: 2 [Cd]. The MOF has largest included sphere 8.55 A, density 1.18 g/cm3, surface area 4457.47 m2/g, accessible volume 0.47 cm3/g
VOCCOH_clean	Ni2C16H7O9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(8), and two equivalent O(9) atoms to form NiO5 square pyramids that share corners with two equivalent Ni(2)O6 octahedra and an edgeedge with one Ni(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 55-70°. The Ni(1)-O(1) bond length is 2.10 Å. The Ni(1)-O(3) bond length is 2.06 Å. The Ni(1)-O(8) bond length is 2.05 Å. There is one shorter (2.01 Å) and one longer (2.04 Å) Ni(1)-O(9) bond length. In the second Ni site, Ni(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The Ni(2)-O(2) bond length is 2.02 Å. The Ni(2)-O(4) bond length is 2.09 Å. The Ni(2)-O(5) bond length is 2.19 Å. The Ni(2)-O(6) bond length is 2.11 Å. The Ni(2)-O(7) bond length is 2.05 Å. The Ni(2)-O(9) bond length is 1.98 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.48 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(3) atom. The C(2)-C(13) bond length is 1.51 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 distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.38 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(14), one C(4), and one C(6) atom. The C(5)-C(14) 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(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 planar geometry to one C(1), one C(12), and one C(8) atom. The C(7)-C(12) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(5) atom. The C(8)-C(9) bond length is 1.40 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(15), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(15) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the 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 1.52 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(7), and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.24 Å. The C(13)-O(2) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(5), 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 1.27 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.27 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.26 Å. The C(16)-O(8) bond length is 1.25 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.98 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(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(12) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(13) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(13) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(14) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Ni(2) and one C(15) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Ni(2) and one C(15) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(2), two equivalent Ni(1), and one H(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)ccc2C([O])=O)c1. Metal clusters: 2 O[Ni]123(O[C]O[Ni](O[C]O1)O[C]O[Ni]14(O)(O[C]O[Ni](O[C]O1)O[C]O2)O[C]O4)O[C]O3. RCSR code: flu. The MOF has largest included sphere 6.23 A, density 1.33 g/cm3, surface area 3401.07 m2/g, accessible volume 0.33 cm3/g
HABRAF_manual	CuH8(C9O2)2 crystallizes in the triclinic P1 space group. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one Cu(2), one O(1), one O(35), one O(55), and one O(85) atom. The Cu(1)-Cu(2) bond length is 2.13 Å. The Cu(1)-O(1) bond length is 1.82 Å. The Cu(1)-O(35) bond length is 1.81 Å. The Cu(1)-O(55) bond length is 1.81 Å. The Cu(1)-O(85) bond length is 1.82 Å. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one Cu(1), one O(2), one O(36), one O(56), and one O(86) atom. The Cu(2)-O(2) bond length is 1.83 Å. The Cu(2)-O(36) bond length is 1.83 Å. The Cu(2)-O(56) bond length is 1.83 Å. The Cu(2)-O(86) bond length is 1.83 Å. In the third Cu site, Cu(3) is bonded in a distorted square pyramidal geometry to one Cu(4), one O(3), one O(39), one O(53), and one O(81) atom. The Cu(3)-Cu(4) bond length is 2.11 Å. The Cu(3)-O(3) bond length is 1.82 Å. The Cu(3)-O(39) bond length is 1.82 Å. The Cu(3)-O(53) bond length is 1.81 Å. The Cu(3)-O(81) bond length is 1.82 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square pyramidal geometry to one Cu(3), one O(4), one O(40), one O(54), and one O(82) atom. The Cu(4)-O(4) bond length is 1.83 Å. The Cu(4)-O(40) bond length is 1.83 Å. The Cu(4)-O(54) bond length is 1.83 Å. The Cu(4)-O(82) bond length is 1.83 Å. In the fifth Cu site, Cu(5) is bonded in a distorted square pyramidal geometry to one Cu(6), one O(33), one O(5), one O(51), and one O(87) atom. The Cu(5)-Cu(6) bond length is 2.12 Å. The Cu(5)-O(33) bond length is 1.82 Å. The Cu(5)-O(5) bond length is 1.81 Å. The Cu(5)-O(51) bond length is 1.82 Å. The Cu(5)-O(87) bond length is 1.81 Å. In the sixth Cu site, Cu(6) is bonded in a distorted square pyramidal geometry to one Cu(5), one O(34), one O(52), one O(6), and one O(88) atom. The Cu(6)-O(34) bond length is 1.83 Å. The Cu(6)-O(52) bond length is 1.83 Å. The Cu(6)-O(6) bond length is 1.83 Å. The Cu(6)-O(88) bond length is 1.83 Å. In the seventh Cu site, Cu(7) is bonded in a distorted square pyramidal geometry to one Cu(8), one O(37), one O(49), one O(7), and one O(83) atom. The Cu(7)-Cu(8) bond length is 2.13 Å. The Cu(7)-O(37) bond length is 1.82 Å. The Cu(7)-O(49) bond length is 1.82 Å. The Cu(7)-O(7) bond length is 1.82 Å. The Cu(7)-O(83) bond length is 1.82 Å. In the eighth Cu site, Cu(8) is bonded in a distorted square pyramidal geometry to one Cu(7), one O(38), one O(50), one O(8), and one O(84) atom. The Cu(8)-O(38) bond length is 1.83 Å. The Cu(8)-O(50) bond length is 1.83 Å. The Cu(8)-O(8) bond length is 1.83 Å. The Cu(8)-O(84) bond length is 1.83 Å. In the ninth Cu site, Cu(9) is bonded in a distorted square pyramidal geometry to one Cu(10), one O(29), one O(63), one O(75), and one O(9) atom. The Cu(9)-Cu(10) bond length is 2.15 Å. The Cu(9)-O(29) bond length is 1.82 Å. The Cu(9)-O(63) bond length is 1.81 Å. The Cu(9)-O(75) bond length is 1.81 Å. The Cu(9)-O(9) bond length is 1.81 Å. In the tenth Cu site, Cu(10) is bonded in a distorted square pyramidal geometry to one Cu(9), one O(10), one O(30), one O(64), and one O(76) atom. The Cu(10)-O(10) bond length is 1.84 Å. The Cu(10)-O(30) bond length is 1.83 Å. The Cu(10)-O(64) bond length is 1.83 Å. The Cu(10)-O(76) bond length is 1.83 Å. In the eleventh Cu site, Cu(11) is bonded in a distorted square pyramidal geometry to one Cu(12), one O(11), one O(25), one O(61), and one O(79) atom. The Cu(11)-Cu(12) bond length is 2.14 Å. The Cu(11)-O(11) bond length is 1.82 Å. The Cu(11)-O(25) bond length is 1.81 Å. The Cu(11)-O(61) bond length is 1.81 Å. The Cu(11)-O(79) bond length is 1.81 Å. In the twelfth Cu site, Cu(12) is bonded in a distorted square pyramidal geometry to one Cu(11), one O(12), one O(26), one O(62), and one O(80) atom. The Cu(12)-O(12) bond length is 1.83 Å. The Cu(12)-O(26) bond length is 1.83 Å. The Cu(12)-O(62) bond length is 1.83 Å. The Cu(12)-O(80) bond length is 1.83 Å. In the thirteenth Cu site, Cu(13) is bonded in a distorted square pyramidal geometry to one Cu(14), one O(13), one O(31), one O(59), and one O(73) atom. The Cu(13)-Cu(14) bond length is 2.14 Å. The Cu(13)-O(13) bond length is 1.82 Å. The Cu(13)-O(31) bond length is 1.82 Å. The Cu(13)-O(59) bond length is 1.81 Å. The Cu(13)-O(73) bond length is 1.82 Å. In the fourteenth Cu site, Cu(14) is bonded in a distorted square pyramidal geometry to one Cu(13), one O(14), one O(32), one O(60), and one O(74) atom. The Cu(14)-O(14) bond length is 1.83 Å. The Cu(14)-O(32) bond length is 1.83 Å. The Cu(14)-O(60) bond length is 1.83 Å. The Cu(14)-O(74) bond length is 1.83 Å. In the fifteenth Cu site, Cu(15) is bonded in a distorted square pyramidal geometry to one Cu(16), one O(15), one O(27), one O(57), and one O(77) atom. The Cu(15)-Cu(16) bond length is 2.14 Å. The Cu(15)-O(15) bond length is 1.82 Å. The Cu(15)-O(27) bond length is 1.81 Å. The Cu(15)-O(57) bond length is 1.82 Å. The Cu(15)-O(77) bond length is 1.81 Å. In the sixteenth Cu site, Cu(16) is bonded in a distorted square pyramidal geometry to one Cu(15), one O(16), one O(28), one O(58), and one O(78) atom. The Cu(16)-O(16) bond length is 1.82 Å. The Cu(16)-O(28) bond length is 1.83 Å. The Cu(16)-O(58) bond length is 1.83 Å. The Cu(16)-O(78) bond length is 1.83 Å. In the seventeenth Cu site, Cu(17) is bonded in a distorted square pyramidal geometry to one Cu(18), one O(17), one O(41), one O(71), and one O(95) atom. The Cu(17)-Cu(18) bond length is 2.15 Å. The Cu(17)-O(17) bond length is 1.82 Å. The Cu(17)-O(41) bond length is 1.82 Å. The Cu(17)-O(71) bond length is 1.81 Å. The Cu(17)-O(95) bond length is 1.82 Å. In the eighteenth Cu site, Cu(18) is bonded in a distorted square pyramidal geometry to one Cu(17), one O(18), one O(42), one O(72), and one O(96) atom. The Cu(18)-O(18) bond length is 1.83 Å. The Cu(18)-O(42) bond length is 1.83 Å. The Cu(18)-O(72) bond length is 1.83 Å. The Cu(18)-O(96) bond length is 1.83 Å. In the nineteenth Cu site, Cu(19) is bonded in a distorted square pyramidal geometry to one Cu(20), one O(19), one O(45), one O(69), and one O(91) atom. The Cu(19)-Cu(20) bond length is 2.17 Å. The Cu(19)-O(19) bond length is 1.81 Å. The Cu(19)-O(45) bond length is 1.81 Å. The Cu(19)-O(69) bond length is 1.81 Å. The Cu(19)-O(91) bond length is 1.81 Å. In the twentieth Cu site, Cu(20) is bonded in a distorted square pyramidal geometry to one Cu(19), one O(20), one O(46), one O(70), and one O(92) atom. The Cu(20)-O(20) bond length is 1.83 Å. The Cu(20)-O(46) bond length is 1.83 Å. The Cu(20)-O(70) bond length is 1.83 Å. The Cu(20)-O(92) bond length is 1.83 Å. In the twenty-first Cu site, Cu(21) is bonded in a distorted square pyramidal geometry to one Cu(22), one O(21), one O(43), one O(67), and one O(93) atom. The Cu(21)-Cu(22) bond length is 2.17 Å. The Cu(21)-O(21) bond length is 1.81 Å. The Cu(21)-O(43) bond length is 1.81 Å. The Cu(21)-O(67) bond length is 1.81 Å. The Cu(21)-O(93) bond length is 1.81 Å. In the twenty-second Cu site, Cu(22) is bonded in a distorted square pyramidal geometry to one Cu(21), one O(22), one O(44), one O(68), and one O(94) atom. The Cu(22)-O(22) bond length is 1.83 Å. The Cu(22)-O(44) bond length is 1.83 Å. The Cu(22)-O(68) bond length is 1.84 Å. The Cu(22)-O(94) bond length is 1.83 Å. In the twenty-third Cu site, Cu(23) is bonded in a distorted square pyramidal geometry to one Cu(24), one O(23), one O(47), one O(65), and one O(89) atom. The Cu(23)-Cu(24) bond length is 2.14 Å. The Cu(23)-O(23) bond length is 1.82 Å. The Cu(23)-O(47) bond length is 1.81 Å. The Cu(23)-O(65) bond length is 1.81 Å. The Cu(23)-O(89) bond length is 1.82 Å. In the twenty-fourth Cu site, Cu(24) is bonded in a distorted square pyramidal geometry to one Cu(23), one O(24), one O(48), one O(66), and one O(90) atom. The Cu(24)-O(24) bond length is 1.83 Å. The Cu(24)-O(48) bond length is 1.83 Å. The Cu(24)-O(66) bond length is 1.83 Å. The Cu(24)-O(90) bond length is 1.83 Å. There are four hundred and eleven 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 1.45 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(241), and one C(3) atom. The C(2)-C(241) 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 distorted single-bond geometry to one C(2); one C(242); and one H(1,142) atom. The C(3)-C(242) bond length is 1.39 Å. The C(3)-H(1,142) bond length is 1.09 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(245); one C(5); and one H(2,59,95) atom. The C(4)-C(245) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2,59,95) bond length is 1.08 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(246), one C(4), and one H(3) atom. The C(5)-C(246) bond length is 1.42 Å. The C(5)-H(3) bond length is 1.08 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(6)-C(7) bond length is 1.45 Å. The C(6)-O(3) bond length is 1.27 Å. The C(6)-O(4) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(248), one C(6), and one C(8) atom. The C(7)-C(248) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(249), one C(7), and one H(4) atom. The C(8)-C(249) bond length is 1.39 Å. The C(8)-H(4) bond length is 1.08 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10); one C(252); and one H(5,11,41) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(252) bond length is 1.39 Å. The C(9)-H(5,11,41) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(253), one C(9), and one H(6) atom. The C(10)-C(253) bond length is 1.42 Å. The C(10)-H(6) bond length is 1.08 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(11)-C(12) bond length is 1.45 Å. The C(11)-O(5) bond length is 1.27 Å. The C(11)-O(6) bond length is 1.28 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(255) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(255) bond length is 1.40 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12); one C(256); and one H(7,82) atom. The C(13)-C(256) bond length is 1.39 Å. The C(13)-H(7,82) bond length is 1.09 Å. In the fourteenth C site, C(14,229) is bonded in a trigonal planar geometry to one C(15), one C(259), and one H(8) atom. The C(14,229)-C(15) bond length is 1.38 Å. The C(14,229)-C(259) bond length is 1.39 Å. The C(14,229)-H(8) bond length is 1.08 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14,229); one C(260); and one H(9,24,36,51,132,138) atom. The C(15)-C(260) bond length is 1.42 Å. The C(15)-H(9,24,36,51,132,138) bond length is 1.08 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(17), one O(7), and one O(8) atom. The C(16)-C(17) bond length is 1.45 Å. The C(16)-O(7) bond length is 1.27 Å. The C(16)-O(8) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16); one C(18); and one C(262,311) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(262,311) bond length is 1.40 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(263), and one H(10) atom. The C(18)-C(263) bond length is 1.39 Å. The C(18)-H(10) bond length is 1.09 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20); one C(266); and one H(5,11,41) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(266) bond length is 1.39 Å. The C(19)-H(5,11,41) bond length is 1.08 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19); one C(267); and one H(12,33) atom. The C(20)-C(267) bond length is 1.42 Å. The C(20)-H(12,33) bond length is 1.08 Å. In the twenty-first C site, C(21) is bonded in a bent 120 degrees geometry to one C(22), one O(10), and one O(9) atom. The C(21)-C(22) bond length is 1.46 Å. The C(21)-O(10) bond length is 1.28 Å. The C(21)-O(9) bond length is 1.27 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(269) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(269) bond length is 1.40 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(270), and one H(13) atom. The C(23)-C(270) bond length is 1.39 Å. The C(23)-H(13) bond length is 1.08 Å. In the twenty-fourth C site, C(24,214) is bonded in a trigonal planar geometry to one C(25), one C(273), and one H(14) atom. The C(24,214)-C(25) bond length is 1.38 Å. The C(24,214)-C(273) bond length is 1.39 Å. The C(24,214)-H(14) bond length is 1.08 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24,214); one C(274); and one H(15,129,144) atom. The C(25)-C(274) bond length is 1.42 Å. The C(25)-H(15,129,144) bond length is 1.08 Å. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(27), one O(11), and one O(12) atom. The C(26)-C(27) bond length is 1.45 Å. The C(26)-O(11) bond length is 1.28 Å. The C(26)-O(12) bond length is 1.28 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(276), and one C(28) atom. The C(27)-C(276) bond length is 1.40 Å. The C(27)-C(28) bond length is 1.39 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27); one C(277); and one H(16,112) atom. The C(28)-C(277) bond length is 1.39 Å. The C(28)-H(16,112) bond length is 1.09 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(280); one C(30,210); and one H(17,101,125) atom. The C(29)-C(280) bond length is 1.39 Å. The C(29)-C(30,210) bond length is 1.38 Å. The C(29)-H(17,101,125) bond length is 1.08 Å. In the thirtieth C site, C(30,210) is bonded in a distorted trigonal planar geometry to one C(281); one C(29); and one H(18,135) atom. The C(30,210)-C(281) bond length is 1.42 Å. The C(30,210)-H(18,135) bond length is 1.08 Å. In the thirty-first C site, C(31) is bonded in a bent 120 degrees geometry to one C(32), one O(13), and one O(14) atom. The C(31)-C(32) bond length is 1.45 Å. The C(31)-O(13) bond length is 1.27 Å. The C(31)-O(14) bond length is 1.28 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(283), one C(31), and one C(33) atom. The C(32)-C(283) bond length is 1.40 Å. The C(32)-C(33) bond length is 1.39 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(284), one C(32), and one H(19) atom. The C(33)-C(284) bond length is 1.39 Å. The C(33)-H(19) bond length is 1.08 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(287); one C(35); and one H(20,83) atom. The C(34)-C(287) bond length is 1.39 Å. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(20,83) bond length is 1.08 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(288); one C(34); and one H(21,99,105,111,114) atom. The C(35)-C(288) bond length is 1.42 Å. The C(35)-H(21,99,105,111,114) bond length is 1.08 Å. In the thirty-sixth C site, C(36) is bonded in a bent 120 degrees geometry to one C(37), one O(15), and one O(16) atom. The C(36)-C(37) bond length is 1.45 Å. The C(36)-O(15) bond length is 1.28 Å. The C(36)-O(16) bond length is 1.28 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(290), one C(36), and one C(38) atom. The C(37)-C(290) bond length is 1.40 Å. The C(37)-C(38) bond length is 1.39 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(291), one C(37), and one H(22) atom. The C(38)-C(291) bond length is 1.39 Å. The C(38)-H(22) bond length is 1.09 Å. In the thirty-ninth C site, C(39,219) is bonded in a trigonal planar geometry to one C(294); one C(40); and one H(23,77) atom. The C(39,219)-C(294) bond length is 1.39 Å. The C(39,219)-C(40) bond length is 1.38 Å. The C(39,219)-H(23,77) bond length is 1.08 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(295); one C(39,219); and one H(9,24,36,51,132,138) atom. The C(40)-C(295) bond length is 1.42 Å. The C(40)-H(9,24,36,51,132,138) bond length is 1.08 Å. In the forty-first C site, C(41) is bonded in a bent 120 degrees geometry to one C(42), one O(17), and one O(18) atom. The C(41)-C(42) bond length is 1.45 Å. The C(41)-O(17) bond length is 1.28 Å. The C(41)-O(18) bond length is 1.28 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(297), one C(41), and one C(43) atom. The C(42)-C(297) bond length is 1.40 Å. The C(42)-C(43) bond length is 1.39 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(298); one C(42); and one H(25,124) atom. The C(43)-C(298) bond length is 1.39 Å. The C(43)-H(25,124) bond length is 1.09 Å. In the forty-fourth C site, C(44) is bonded in a trigonal planar geometry to one C(301), one C(45), and one H(26) atom. The C(44)-C(301) bond length is 1.39 Å. The C(44)-C(45) bond length is 1.38 Å. The C(44)-H(26) bond length is 1.08 Å. In the forty-fifth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(302); one C(44); and one H(27,45,102) atom. The C(45)-C(302) bond length is 1.42 Å. The C(45)-H(27,45,102) bond length is 1.08 Å. In the forty-sixth C site, C(46) is bonded in a bent 120 degrees geometry to one C(47), one O(19), and one O(20) atom. The C(46)-C(47) bond length is 1.45 Å. The C(46)-O(19) bond length is 1.27 Å. The C(46)-O(20) bond length is 1.28 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(304), one C(46), and one C(48) atom. The C(47)-C(304) bond length is 1.40 Å. The C(47)-C(48) 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(305); one C(47); and one H(28,79) atom. The C(48)-C(305) bond length is 1.39 Å. The C(48)-H(28,79) bond length is 1.09 Å. In the forty-ninth C site, C(49,194) is bonded in a trigonal planar geometry to one C(308); one C(50); and one H(29,38) atom. The C(49,194)-C(308) bond length is 1.39 Å. The C(49,194)-C(50) bond length is 1.38 Å. The C(49,194)-H(29,38) bond length is 1.08 Å. In the fiftieth C site, C(50) is bonded in a distorted trigonal planar geometry to one C(309); one C(49,194); and one H(30,117) atom. The C(50)-C(309) bond length is 1.42 Å. The C(50)-H(30,117) bond length is 1.08 Å. In the fifty-first C site, C(51) is bonded in a bent 120 degrees geometry to one C(52), one O(21), and one O(22) atom. The C(51)-C(52) bond length is 1.45 Å. The C(51)-O(21) bond length is 1.27 Å. The C(51)-O(22) bond length is 1.28 Å. In the fifty-second C site, C(52) is bonded in a trigonal planar geometry to one C(262,311); one C(51); and one C(53) atom. The C(52)-C(262,311) bond length is 1.40 Å. The C(52)-C(53) bond length is 1.39 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(312), one C(52), and one H(31) atom. The C(53)-C(312) bond length is 1.39 Å. The C(53)-H(31) bond length is 1.08 Å. In the fifty-fourth C site, C(54) is bonded in a trigonal planar geometry to one C(315), one C(55), and one H(32) atom. The C(54)-C(315) bond length is 1.39 Å. The C(54)-C(55) bond length is 1.38 Å. The C(54)-H(32) 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(316); one C(54); and one H(12,33) atom. The C(55)-C(316) bond length is 1.42 Å. The C(55)-H(12,33) bond length is 1.08 Å. In the fifty-sixth C site, C(56) is bonded in a bent 120 degrees geometry to one C(57), one O(23), and one O(24) atom. The C(56)-C(57) bond length is 1.45 Å. The C(56)-O(23) bond length is 1.28 Å. The C(56)-O(24) bond length is 1.28 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(318), one C(56), and one C(58) atom. The C(57)-C(318) bond length is 1.40 Å. The C(57)-C(58) bond length is 1.39 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(319), one C(57), and one H(34) atom. The C(58)-C(319) bond length is 1.39 Å. The C(58)-H(34) bond length is 1.09 Å. In the fifty-ninth C site, C(59) is bonded in a trigonal planar geometry to one C(322); one C(60,185); and one H(35,110) atom. The C(59)-C(322) bond length is 1.39 Å. The C(59)-C(60,185) bond length is 1.38 Å. The C(59)-H(35,110) bond length is 1.08 Å. In the sixtieth C site, C(60,185) is bonded in a distorted trigonal planar geometry to one C(323); one C(59); and one H(9,24,36,51,132,138) atom. The C(60,185)-C(323) bond length is 1.42 Å. The C(60,185)-H(9,24,36,51,132,138) bond length is 1.08 Å. In the sixty-first C site, C(61) is bonded in a bent 120 degrees geometry to one C(62), one O(25), and one O(26) atom. The C(61)-C(62) bond length is 1.45 Å. The C(61)-O(25) bond length is 1.27 Å. The C(61)-O(26) bond length is 1.28 Å. In the sixty-second C site, C(62) is bonded in a trigonal planar geometry to one C(325), one C(61), and one C(63) atom. The C(62)-C(325) bond length is 1.40 Å. The C(62)-C(63) bond length is 1.39 Å. In the sixty-third C site, C(63) is bonded in a distorted single-bond geometry to one C(326), one C(62), and one H(37) atom. The C(63)-C(326) bond length is 1.39 Å. The C(63)-H(37) bond length is 1.09 Å. In the sixty-fourth C site, C(64) is bonded in a trigonal planar geometry to one C(329); one C(65); and one H(29,38) atom. The C(64)-C(329) bond length is 1.39 Å. The C(64)-C(65) bond length is 1.38 Å. The C(64)-H(29,38) bond length is 1.08 Å. In the sixty-fifth C site, C(65) is bonded in a distorted trigonal planar geometry to one C(330), one C(64), and one H(39) atom. The C(65)-C(330) bond length is 1.42 Å. The C(65)-H(39) bond length is 1.08 Å. In the sixty-sixth C site, C(66) is bonded in a bent 120 degrees geometry to one C(67), one O(27), and one O(28) atom. The C(66)-C(67) bond length is 1.45 Å. The C(66)-O(27) bond length is 1.27 Å. The C(66)-O(28) bond length is 1.28 Å. In the sixty-seventh C site, C(67) is bonded in a trigonal planar geometry to one C(332), one C(66), and one C(68) atom. The C(67)-C(332) bond length is 1.40 Å. The C(67)-C(68) bond length is 1.39 Å. In the sixty-eighth C site, C(68) is bonded in a distorted single-bond geometry to one C(333), one C(67), and one H(40) atom. The C(68)-C(333) bond length is 1.39 Å. The C(68)-H(40) bond length is 1.09 Å. In the sixty-ninth C site, C(69) is bonded in a trigonal planar geometry to one C(336); one C(70); and one H(5,11,41) atom. The C(69)-C(336) bond length is 1.39 Å. The C(69)-C(70) bond length is 1.38 Å. The C(69)-H(5,11,41) bond length is 1.08 Å. In the seventieth C site, C(70) is bonded in a distorted trigonal planar geometry to one C(337); one C(69); and one H(42,48,96) atom. The C(70)-C(337) bond length is 1.42 Å. The C(70)-H(42,48,96) bond length is 1.08 Å. In the seventy-first C site, C(71) is bonded in a bent 120 degrees geometry to one C(72), one O(29), and one O(30) atom. The C(71)-C(72) bond length is 1.45 Å. The C(71)-O(29) bond length is 1.28 Å. The C(71)-O(30) bond length is 1.28 Å. In the seventy-second C site, C(72) is bonded in a trigonal planar geometry to one C(339), one C(71), and one C(73) atom. The C(72)-C(339) bond length is 1.40 Å. The C(72)-C(73) bond length is 1.40 Å. In the seventy-third C site, C(73) is bonded in a distorted single-bond geometry to one C(340); one C(72); and one H(43,46,103) atom. The C(73)-C(340) bond length is 1.39 Å. The C(73)-H(43,46,103) bond length is 1.09 Å. In the seventy-fourth C site, C(74,169) is bonded in a trigonal planar geometry to one C(343), one C(75), and one H(44) atom. The C(74,169)-C(343) bond length is 1.39 Å. The C(74,169)-C(75) bond length is 1.38 Å. The C(74,169)-H(44) bond length is 1.08 Å. In the seventy-fifth C site, C(75) is bonded in a distorted trigonal planar geometry to one C(344); one C(74,169); and one H(27,45,102) atom. The C(75)-C(344) bond length is 1.42 Å. The C(75)-H(27,45,102) bond length is 1.08 Å. In the seventy-sixth C site, C(76) is bonded in a bent 120 degrees geometry to one C(77), one O(31), and one O(32) atom. The C(76)-C(77) bond length is 1.45 Å. The C(76)-O(31) bond length is 1.27 Å. The C(76)-O(32) bond length is 1.28 Å. In the seventy-seventh C site, C(77) is bonded in a trigonal planar geometry to one C(346), one C(76), and one C(78) atom. The C(77)-C(346) bond length is 1.40 Å. The C(77)-C(78) bond length is 1.39 Å. In the seventy-eighth C site, C(78) is bonded in a distorted single-bond geometry to one C(347); one C(77); and one H(43,46,103) atom. The C(78)-C(347) bond length is 1.39 Å. The C(78)-H(43,46,103) bond length is 1.09 Å. In the seventy-ninth C site, C(79) is bonded in a trigonal planar geometry to one C(350); one C(80,175); and one H(47,50,104,107) atom. The C(79)-C(350) bond length is 1.39 Å. The C(79)-C(80,175) bond length is 1.38 Å. The C(79)-H(47,50,104,107) bond length is 1.08 Å. In the eightieth C site, C(80,175) is bonded in a distorted trigonal planar geometry to one C(351); one C(79); and one H(42,48,96) atom. The C(80,175)-C(351) bond length is 1.42 Å. The C(80,175)-H(42,48,96) bond length is 1.08 Å. In the eighty-first C site, C(81) is bonded in a bent 120 degrees geometry to one C(82), one O(33), and one O(34) atom. The C(81)-C(82) bond length is 1.45 Å. The C(81)-O(33) bond length is 1.27 Å. The C(81)-O(34) bond length is 1.28 Å. In the eighty-second C site, C(82) is bonded in a trigonal planar geometry to one C(353), one C(81), and one C(83) atom. The C(82)-C(353) bond length is 1.40 Å. The C(82)-C(83) bond length is 1.39 Å. In the eighty-third C site, C(83) is bonded in a distorted single-bond geometry to one C(354), one C(82), and one H(49) atom. The C(83)-C(354) bond length is 1.39 Å. The C(83)-H(49) bond length is 1.09 Å. In the eighty-fourth C site, C(84) is bonded in a trigonal planar geometry to one C(357); one C(85); and one H(47,50,104,107) atom. The C(84)-C(357) bond length is 1.39 Å. The C(84)-C(85) bond length is 1.38 Å. The C(84)-H(47,50,104,107) 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(358); one C(84); and one H(9,24,36,51,132,138) atom. The C(85)-C(358) bond length is 1.42 Å. The C(85)-H(9,24,36,51,132,138) bond length is 1.08 Å. In the eighty-sixth C site, C(86) is bonded in a bent 120 degrees geometry to one C(87), one O(35), and one O(36) atom. The C(86)-C(87) bond length is 1.46 Å. The C(86)-O(35) bond length is 1.27 Å. The C(86)-O(36) bond length is 1.28 Å. In the eighty-seventh C site, C(87) is bonded in a trigonal planar geometry to one C(360), one C(86), and one C(88) atom. The C(87)-C(360) bond length is 1.40 Å. The C(87)-C(88) bond length is 1.39 Å. In the eighty-eighth C site, C(88) is bonded in a distorted single-bond geometry to one C(361), one C(87), and one H(52) atom. The C(88)-C(361) bond length is 1.39 Å. The C(88)-H(52) bond length is 1.09 Å. In the eighty-ninth C site, C(89) is bonded in a trigonal planar geometry to one C(364); one C(90,150); and one H(53,89) atom. The C(89)-C(364) bond length is 1.39 Å. The C(89)-C(90,150) bond length is 1.38 Å. The C(89)-H(53,89) bond length is 1.08 Å. In the ninetieth C site, C(90,150) is bonded in a distorted trigonal planar geometry to one C(365), one C(89), and one H(54) atom. The C(90,150)-C(365) bond length is 1.42 Å. The C(90,150)-H(54) bond length is 1.08 Å. In the ninety-first C site, C(91,121) is bonded in a bent 120 degrees geometry to one C(92), one O(37), and one O(38) atom. The C(91,121)-C(92) bond length is 1.46 Å. The C(91,121)-O(37) bond length is 1.27 Å. The C(91,121)-O(38) bond length is 1.28 Å. In the ninety-second C site, C(92) is bonded in a trigonal planar geometry to one C(367); one C(91,121); and one C(93) atom. The C(92)-C(367) bond length is 1.40 Å. The C(92)-C(93) bond length is 1.39 Å. In the ninety-third C site, C(93) is bonded in a distorted single-bond geometry to one C(368), one C(92), and one H(55) atom. The C(93)-C(368) bond length is 1.39 Å. The C(93)-H(55) bond length is 1.09 Å. In the ninety-fourth C site, C(94) is bonded in a trigonal planar geometry to one C(371); one C(95,145); and one H(56,86) atom. The C(94)-C(371) bond length is 1.39 Å. The C(94)-C(95,145) bond length is 1.38 Å. The C(94)-H(56,86) bond length is 1.08 Å. In the ninety-fifth C site, C(95,145) is bonded in a distorted trigonal planar geometry to one C(372), one C(94), and one H(57) atom. The C(95,145)-C(372) bond length is 1.42 Å. The C(95,145)-H(57) bond length is 1.08 Å. In the ninety-sixth C site, C(96) is bonded in a bent 120 degrees geometry to one C(97), one O(39), and one O(40) atom. The C(96)-C(97) bond length is 1.45 Å. The C(96)-O(39) bond length is 1.27 Å. The C(96)-O(40) bond length is 1.28 Å. In the ninety-seventh C site, C(97) is bonded in a trigonal planar geometry to one C(374), one C(96), and one C(98) atom. The C(97)-C(374) bond length is 1.40 Å. The C(97)-C(98) bond length is 1.39 Å. In the ninety-eighth C site, C(98) is bonded in a distorted single-bond geometry to one C(375), one C(97), and one H(58) atom. The C(98)-C(375) bond length is 1.39 Å. The C(98)-H(58) bond length is 1.09 Å. In the ninety-ninth C site, C(99) is bonded in a trigonal planar geometry to one C(100,160); one C(378); and one H(2,59,95) atom. The C(99)-C(100,160) bond length is 1.38 Å. The C(99)-C(378) bond length is 1.39 Å. The C(99)-H(2,59,95) bond length is 1.08 Å. In the one hundredth C site, C(100,160) is bonded in a distorted trigonal planar geometry to one C(379); one C(99); and one H(60,72,75) atom. The C(100,160)-C(379) bond length is 1.42 Å. The C(100,160)-H(60,72,75) bond length is 1.08 Å. In the one hundred and first C site, C(101) is bonded in a bent 120 degrees geometry to one C(102), one O(41), and one O(42) atom. The C(101)-C(102) bond length is 1.46 Å. The C(101)-O(41) bond length is 1.27 Å. The C(101)-O(42) bond length is 1.28 Å. In the one hundred and second C site, C(102) is bonded in a trigonal planar geometry to one C(101), one C(103), and one C(381) atom. The C(102)-C(103) bond length is 1.39 Å. The C(102)-C(381) bond length is 1.40 Å. In the one hundred and third C site, C(103) is bonded in a distorted single-bond geometry to one C(102), one C(382), and one H(61) atom. The C(103)-C(382) bond length is 1.39 Å. The C(103)-H(61) bond length is 1.08 Å. In the one hundred and fourth C site, C(104) is bonded in a trigonal planar geometry to one C(105), one C(385), and one H(62) atom. The C(104)-C(105) bond length is 1.38 Å. The C(104)-C(385) bond length is 1.39 Å. The C(104)-H(62) bond length is 1.08 Å. In the one hundred and fifth C site, C(105) is bonded in a distorted trigonal planar geometry to one C(104), one C(386), and one H(63) atom. The C(105)-C(386) bond length is 1.42 Å. The C(105)-H(63) bond length is 1.08 Å. In the one hundred and sixth C site, C(106) is bonded in a bent 120 degrees geometry to one C(107), one O(43), and one O(44) atom. The C(106)-C(107) bond length is 1.45 Å. The C(106)-O(43) bond length is 1.27 Å. The C(106)-O(44) bond length is 1.28 Å. In the one hundred and seventh C site, C(107) is bonded in a trigonal planar geometry to one C(106), one C(108), and one C(388) atom. The C(107)-C(108) bond length is 1.40 Å. The C(107)-C(388) bond length is 1.40 Å. In the one hundred and eighth C site, C(108) is bonded in a distorted single-bond geometry to one C(107), one C(389), and one H(64) atom. The C(108)-C(389) bond length is 1.39 Å. The C(108)-H(64) bond length is 1.09 Å. In the one hundred and ninth C site, C(109) is bonded in a trigonal planar geometry to one C(110), one C(392), and one H(65) atom. The C(109)-C(110) bond length is 1.38 Å. The C(109)-C(392) bond length is 1.39 Å. The C(109)-H(65) bond length is 1.08 Å. In the one hundred and tenth C site, C(110) is bonded in a distorted trigonal planar geometry to one C(109); one C(393); and one H(66,93) atom. The C(110)-C(393) bond length is 1.42 Å. The C(110)-H(66,93) bond length is 1.08 Å. In the one hundred and eleventh C site, C(111) is bonded in a bent 120 degrees geometry to one C(112), one O(45), and one O(46) atom. The C(111)-C(112) bond length is 1.45 Å. The C(111)-O(45) bond length is 1.27 Å. The C(111)-O(46) bond length is 1.28 Å. In the one hundred and twelfth C site, C(112) is bonded in a trigonal planar geometry to one C(111), one C(113), and one C(395) atom. The C(112)-C(113) bond length is 1.39 Å. The C(112)-C(395) bond length is 1.40 Å. In the one hundred and thirteenth C site, C(113) is bonded in a distorted single-bond geometry to one C(112), one C(396), and one H(67) atom. The C(113)-C(396) bond length is 1.39 Å. The C(113)-H(67) bond length is 1.09 Å. In the one hundred and fourteenth C site, C(114) is bonded in a trigonal planar geometry to one C(115,140); one C(399); and one H(68) atom. The C(114)-C(115,140) bond length is 1.38 Å. The C(114)-C(399) bond length is 1.39 Å. The C(114)-H(68) bond length is 1.08 Å. In the one hundred and fifteenth C site, C(115,140) is bonded in a distorted trigonal planar geometry to one C(114); one C(400); and one H(69,123) atom. The C(115,140)-C(400) bond length is 1.42 Å. The C(115,140)-H(69,123) bond length is 1.08 Å. In the one hundred and sixteenth C site, C(116) is bonded in a bent 120 degrees geometry to one C(117), one O(47), and one O(48) atom. The C(116)-C(117) bond length is 1.45 Å. The C(116)-O(47) bond length is 1.27 Å. The C(116)-O(48) bond length is 1.28 Å. In the one hundred and seventeenth C site, C(117) is bonded in a trigonal planar geometry to one C(116), one C(118), and one C(402) atom. The C(117)-C(118) bond length is 1.39 Å. The C(117)-C(402) bond length is 1.40 Å. In the one hundred and eighteenth C site, C(118) is bonded in a distorted single-bond geometry to one C(117), one C(403), and one H(70) atom. The C(118)-C(403) bond length is 1.39 Å. The C(118)-H(70) bond length is 1.09 Å. In the one hundred and nineteenth C site, C(119,124) is bonded in a trigonal planar geometry to one C(120,125); one C(406); and one H(71,74) atom. The C(119,124)-C(120,125) bond length is 1.38 Å. The C(119,124)-C(406) bond length is 1.39 Å. The C(119,124)-H(71,74) bond length is 1.08 Å. In the one hundred and twentieth C site, C(120,125) is bonded in a distorted trigonal planar geometry to one C(119,124); one C(407); and one H(60,72,75) atom. The C(120,125)-C(407) bond length is 1.42 Å. The C(120,125)-H(60,72,75) bond length is 1.08 Å. In the one hundred and twenty-first C site, C(122) is bonded in a trigonal planar geometry to one C(123); one C(402); and one C(91,121) atom. The C(122)-C(123) bond length is 1.39 Å. The C(122)-C(402) bond length is 1.40 Å. The C(122)-C(91,121) bond length is 1.46 Å. In the one hundred and twenty-second C site, C(123) is bonded in a distorted single-bond geometry to one C(122), one C(403), and one H(73) atom. The C(123)-C(403) bond length is 1.39 Å. The C(123)-H(73) bond length is 1.09 Å. In the one hundred and twenty-third C site, C(126) is bonded in a bent 120 degrees geometry to one C(127), one O(51), and one O(52) atom. The C(126)-C(127) bond length is 1.45 Å. The C(126)-O(51) bond length is 1.27 Å. The C(126)-O(52) bond length is 1.28 Å. In the one hundred and twenty-fourth C site, C(127) is bonded in a trigonal planar geometry to one C(126), one C(128), and one C(381) atom. The C(127)-C(128) bond length is 1.39 Å. The C(127)-C(381) bond length is 1.40 Å. In the one hundred and twenty-fifth C site, C(128) is bonded in a distorted single-bond geometry to one C(127), one C(382), and one H(76) atom. The C(128)-C(382) bond length is 1.39 Å. The C(128)-H(76) bond length is 1.09 Å. In the one hundred and twenty-sixth C site, C(129) is bonded in a trigonal planar geometry to one C(130); one C(385); and one H(23,77) atom. The C(129)-C(130) bond length is 1.38 Å. The C(129)-C(385) bond length is 1.39 Å. The C(129)-H(23,77) bond length is 1.08 Å. In the one hundred and twenty-seventh C site, C(130) is bonded in a distorted trigonal planar geometry to one C(129), one C(386), and one H(78) atom. The C(130)-C(386) bond length is 1.42 Å. The C(130)-H(78) bond length is 1.08 Å. In the one hundred and twenty-eighth C site, C(131) is bonded in a bent 120 degrees geometry to one C(132), one O(53), and one O(54) atom. The C(131)-C(132) bond length is 1.46 Å. The C(131)-O(53) bond length is 1.27 Å. The C(131)-O(54) bond length is 1.28 Å. In the one hundred and twenty-ninth C site, C(132) is bonded in a trigonal planar geometry to one C(131), one C(133), and one C(388) atom. The C(132)-C(133) bond length is 1.39 Å. The C(132)-C(388) bond length is 1.40 Å. In the one hundred and thirtieth C site, C(133) is bonded in a distorted single-bond geometry to one C(132); one C(389); and one H(28,79) atom. The C(133)-C(389) bond length is 1.39 Å. The C(133)-H(28,79) bond length is 1.08 Å. In the one hundred and thirty-first C site, C(134) is bonded in a trigonal planar geometry to one C(135), one C(392), and one H(80) atom. The C(134)-C(135) bond length is 1.38 Å. The C(134)-C(392) bond length is 1.39 Å. The C(134)-H(80) bond length is 1.08 Å. In the one hundred and thirty-second C site, C(135) is bonded in a distorted trigonal planar geometry to one C(134), one C(393), and one H(81) atom. The C(135)-C(393) bond length is 1.42 Å. The C(135)-H(81) bond length is 1.08 Å. In the one hundred and thirty-third C site, C(136) is bonded in a bent 120 degrees geometry to one C(137), one O(55), and one O(56) atom. The C(136)-C(137) bond length is 1.46 Å. The C(136)-O(55) bond length is 1.27 Å. The C(136)-O(56) bond length is 1.28 Å. In the one hundred and thirty-fourth C site, C(137) is bonded in a trigonal planar geometry to one C(136), one C(138), and one C(395) atom. The C(137)-C(138) bond length is 1.39 Å. The C(137)-C(395) bond length is 1.40 Å. In the one hundred and thirty-fifth C site, C(138) is bonded in a distorted single-bond geometry to one C(137); one C(396); and one H(7,82) atom. The C(138)-C(396) bond length is 1.39 Å. The C(138)-H(7,82) bond length is 1.09 Å. In the one hundred and thirty-sixth C site, C(139) is bonded in a trigonal planar geometry to one C(115,140); one C(399); and one H(20,83) atom. The C(139)-C(115,140) bond length is 1.38 Å. The C(139)-C(399) bond length is 1.39 Å. The C(139)-H(20,83) bond length is 1.08 Å. In the one hundred and thirty-seventh C site, C(141) is bonded in a bent 120 degrees geometry to one C(142), one O(57), and one O(58) atom. The C(141)-C(142) bond length is 1.45 Å. The C(141)-O(57) bond length is 1.28 Å. The C(141)-O(58) bond length is 1.28 Å. In the one hundred and thirty-eighth C site, C(142) is bonded in a trigonal planar geometry to one C(141), one C(143), and one C(367) atom. The C(142)-C(143) bond length is 1.39 Å. The C(142)-C(367) bond length is 1.40 Å. In the one hundred and thirty-ninth C site, C(143) is bonded in a distorted single-bond geometry to one C(142), one C(368), and one H(85) atom. The C(143)-C(368) bond length is 1.39 Å. The C(143)-H(85) bond length is 1.09 Å. In the one hundred and fortieth C site, C(144) is bonded in a trigonal planar geometry to one C(371); one C(95,145); and one H(56,86) atom. The C(144)-C(371) bond length is 1.39 Å. The C(144)-C(95,145) bond length is 1.38 Å. The C(144)-H(56,86) bond length is 1.08 Å. In the one hundred and forty-first C site, C(146) is bonded in a bent 120 degrees geometry to one C(147), one O(59), and one O(60) atom. The C(146)-C(147) bond length is 1.45 Å. The C(146)-O(59) bond length is 1.27 Å. The C(146)-O(60) bond length is 1.28 Å. In the one hundred and forty-second C site, C(147) is bonded in a trigonal planar geometry to one C(146), one C(148), and one C(360) atom. The C(147)-C(148) bond length is 1.39 Å. The C(147)-C(360) bond length is 1.40 Å. In the one hundred and forty-third C site, C(148) is bonded in a distorted single-bond geometry to one C(147), one C(361), and one H(88) atom. The C(148)-C(361) bond length is 1.39 Å. The C(148)-H(88) bond length is 1.09 Å. In the one hundred and forty-fourth C site, C(149) is bonded in a trigonal planar geometry to one C(364); one C(90,150); and one H(53,89) atom. The C(149)-C(364) bond length is 1.39 Å. The C(149)-C(90,150) bond length is 1.38 Å. The C(149)-H(53,89) bond length is 1.08 Å. In the one hundred and forty-fifth C site, C(151) is bonded in a bent 120 degrees geometry to one C(152), one O(61), and one O(62) atom. The C(151)-C(152) bond length is 1.45 Å. The C(151)-O(61) bond length is 1.28 Å. The C(151)-O(62) bond length is 1.28 Å. In the one hundred and forty-sixth C site, C(152) is bonded in a trigonal planar geometry to one C(151), one C(153), and one C(353) atom. The C(152)-C(153) bond length is 1.39 Å. The C(152)-C(353) bond length is 1.40 Å. In the one hundred and forty-seventh C site, C(153) is bonded in a distorted single-bond geometry to one C(152), one C(354), and one H(91) atom. The C(153)-C(354) bond length is 1.39 Å. The C(153)-H(91) bond length is 1.09 Å. In the one hundred and forty-eighth C site, C(154) is bonded in a trigonal planar geometry to one C(155); one C(357); and one H(92,116) atom. The C(154)-C(155) bond length is 1.38 Å. The C(154)-C(357) bond length is 1.39 Å. The C(154)-H(92,116) bond length is 1.08 Å. In the one hundred and forty-ninth C site, C(155) is bonded in a distorted trigonal planar geometry to one C(154); one C(358); and one H(66,93) atom. The C(155)-C(358) bond length is 1.42 Å. The C(155)-H(66,93) bond length is 1.08 Å. In the one hundred and fiftieth C site, C(156) is bonded in a bent 120 degrees geometry to one C(157), one O(63), and one O(64) atom. The C(156)-C(157) bond length is 1.45 Å. The C(156)-O(63) bond length is 1.27 Å. The C(156)-O(64) bond length is 1.28 Å. In the one hundred and fifty-first C site, C(157) is bonded in a trigonal planar geometry to one C(156), one C(158), and one C(374) atom. The C(157)-C(158) bond length is 1.39 Å. The C(157)-C(374) bond length is 1.40 Å. In the one hundred and fifty-second C site, C(158) is bonded in a distorted single-bond geometry to one C(157), one C(375), and one H(94) atom. The C(158)-C(375) bond length is 1.39 Å. The C(158)-H(94) bond length is 1.09 Å. In the one hundred and fifty-third C site, C(159) is bonded in a trigonal planar geometry to one C(100,160); one C(378); and one H(2,59,95) atom. The C(159)-C(100,160) bond length is 1.38 Å. The C(159)-C(378) bond length is 1.39 Å. The C(159)-H(2,59,95) bond length is 1.08 Å. In the one hundred and fifty-fourth C site, C(161) is bonded in a bent 120 degrees geometry to one C(162), one O(65), and one O(66) atom. The C(161)-C(162) bond length is 1.45 Å. The C(161)-O(65) bond length is 1.27 Å. The C(161)-O(66) bond length is 1.28 Å. In the one hundred and fifty-fifth C site, C(162) is bonded in a trigonal planar geometry to one C(161), one C(163), and one C(332) atom. The C(162)-C(163) bond length is 1.39 Å. The C(162)-C(332) bond length is 1.40 Å. In the one hundred and fifty-sixth C site, C(163) is bonded in a distorted single-bond geometry to one C(162), one C(333), and one H(97) atom. The C(163)-C(333) bond length is 1.39 Å. The C(163)-H(97) bond length is 1.09 Å. In the one hundred and fifty-seventh C site, C(164) is bonded in a trigonal planar geometry to one C(165), one C(336), and one H(98) atom. The C(164)-C(165) bond length is 1.38 Å. The C(164)-C(336) bond length is 1.39 Å. The C(164)-H(98) bond length is 1.08 Å. In the one hundred and fifty-eighth C site, C(165) is bonded in a distorted trigonal planar geometry to one C(164); one C(337); and one H(21,99,105,111,114) atom. The C(165)-C(337) bond length is 1.42 Å. The C(165)-H(21,99,105,111,114) bond length is 1.08 Å. In the one hundred and fifty-ninth C site, C(166) is bonded in a bent 120 degrees geometry to one C(167), one O(67), and one O(68) atom. The C(166)-C(167) bond length is 1.45 Å. The C(166)-O(67) bond length is 1.27 Å. The C(166)-O(68) bond length is 1.28 Å. In the one hundred and sixtieth C site, C(167) is bonded in a trigonal planar geometry to one C(166), one C(168), and one C(339) atom. The C(167)-C(168) bond length is 1.39 Å. The C(167)-C(339) bond length is 1.40 Å. In the one hundred and sixty-first C site, C(168) is bonded in a distorted single-bond geometry to one C(167), one C(340), and one H(100) atom. The C(168)-C(340) bond length is 1.39 Å. The C(168)-H(100) bond length is 1.09 Å. In the one hundred and sixty-second C site, C(170) is bonded in a distorted trigonal planar geometry to one C(344); one C(74,169); and one H(27,45,102) atom. The C(170)-C(344) bond length is 1.42 Å. The C(170)-C(74,169) bond length is 1.38 Å. The C(170)-H(27,45,102) bond length is 1.08 Å. In the one hundred and sixty-third C site, C(171) is bonded in a bent 120 degrees geometry to one C(172), one O(69), and one O(70) atom. The C(171)-C(172) bond length is 1.45 Å. The C(171)-O(69) bond length is 1.27 Å. The C(171)-O(70) bond length is 1.28 Å. In the one hundred and sixty-fourth C site, C(172) is bonded in a trigonal planar geometry to one C(171), one C(173), and one C(346) atom. The C(172)-C(173) bond length is 1.39 Å. The C(172)-C(346) bond length is 1.40 Å. In the one hundred and sixty-fifth C site, C(173) is bonded in a distorted single-bond geometry to one C(172); one C(347); and one H(43,46,103) atom. The C(173)-C(347) bond length is 1.39 Å. The C(173)-H(43,46,103) bond length is 1.09 Å. In the one hundred and sixty-sixth C site, C(174) is bonded in a trigonal planar geometry to one C(350); one C(80,175); and one H(47,50,104,107) atom. The C(174)-C(350) bond length is 1.39 Å. The C(174)-C(80,175) bond length is 1.38 Å. The C(174)-H(47,50,104,107) bond length is 1.08 Å. In the one hundred and sixty-seventh C site, C(176) is bonded in a bent 120 degrees geometry to one C(177), one O(71), and one O(72) atom. The C(176)-C(177) bond length is 1.45 Å. The C(176)-O(71) bond length is 1.27 Å. The C(176)-O(72) bond length is 1.28 Å. In the one hundred and sixty-eighth C site, C(177) is bonded in a trigonal planar geometry to one C(176), one C(178), and one C(325) atom. The C(177)-C(178) bond length is 1.39 Å. The C(177)-C(325) bond length is 1.40 Å. In the one hundred and sixty-ninth C site, C(178) is bonded in a distorted single-bond geometry to one C(177), one C(326), and one H(106) atom. The C(178)-C(326) bond length is 1.39 Å. The C(178)-H(106) bond length is 1.08 Å. In the one hundred and seventieth C site, C(179) is bonded in a trigonal planar geometry to one C(180); one C(329); and one H(47,50,104,107) atom. The C(179)-C(180) bond length is 1.38 Å. The C(179)-C(329) bond length is 1.39 Å. The C(179)-H(47,50,104,107) bond length is 1.08 Å. In the one hundred and seventy-first C site, C(180) is bonded in a distorted trigonal planar geometry to one C(179), one C(330), and one H(108) atom. The C(180)-C(330) bond length is 1.42 Å. The C(180)-H(108) bond length is 1.08 Å. In the one hundred and seventy-second C site, C(181) is bonded in a bent 120 degrees geometry to one C(182), one O(73), and one O(74) atom. The C(181)-C(182) bond length is 1.45 Å. The C(181)-O(73) bond length is 1.28 Å. The C(181)-O(74) bond length is 1.28 Å. In the one hundred and seventy-third C site, C(182) is bonded in a trigonal planar geometry to one C(181), one C(183), and one C(318) atom. The C(182)-C(183) bond length is 1.39 Å. The C(182)-C(318) bond length is 1.40 Å. In the one hundred and seventy-fourth C site, C(183) is bonded in a distorted single-bond geometry to one C(182), one C(319), and one H(109) atom. The C(183)-C(319) bond length is 1.39 Å. The C(183)-H(109) bond length is 1.09 Å. In the one hundred and seventy-fifth C site, C(184) is bonded in a trigonal planar geometry to one C(322); one C(60,185); and one H(35,110) atom. The C(184)-C(322) bond length is 1.39 Å. The C(184)-C(60,185) bond length is 1.38 Å. The C(184)-H(35,110) bond length is 1.08 Å. In the one hundred and seventy-sixth C site, C(186) is bonded in a bent 120 degrees geometry to one C(187), one O(75), and one O(76) atom. The C(186)-C(187) bond length is 1.45 Å. The C(186)-O(75) bond length is 1.27 Å. The C(186)-O(76) bond length is 1.28 Å. In the one hundred and seventy-seventh C site, C(187) is bonded in a trigonal planar geometry to one C(186), one C(188), and one C(297) atom. The C(187)-C(188) bond length is 1.39 Å. The C(187)-C(297) bond length is 1.40 Å. In the one hundred and seventy-eighth C site, C(188) is bonded in a distorted single-bond geometry to one C(187); one C(298); and one H(16,112) atom. The C(188)-C(298) bond length is 1.39 Å. The C(188)-H(16,112) bond length is 1.09 Å. In the one hundred and seventy-ninth C site, C(189) is bonded in a trigonal planar geometry to one C(190), one C(301), and one H(113) atom. The C(189)-C(190) bond length is 1.38 Å. The C(189)-C(301) bond length is 1.39 Å. The C(189)-H(113) bond length is 1.08 Å. In the one hundred and eightieth C site, C(190) is bonded in a distorted trigonal planar geometry to one C(189); one C(302); and one H(21,99,105,111,114) atom. The C(190)-C(302) bond length is 1.42 Å. The C(190)-H(21,99,105,111,114) bond length is 1.08 Å. In the one hundred and eighty-first C site, C(191) is bonded in a bent 120 degrees geometry to one C(192), one O(77), and one O(78) atom. The C(191)-C(192) bond length is 1.45 Å. The C(191)-O(77) bond length is 1.27 Å. The C(191)-O(78) bond length is 1.28 Å. In the one hundred and eighty-second C site, C(192) is bonded in a trigonal planar geometry to one C(191), one C(193), and one C(304) atom. The C(192)-C(193) bond length is 1.39 Å. The C(192)-C(304) bond length is 1.40 Å. In the one hundred and eighty-third C site, C(193) is bonded in a distorted single-bond geometry to one C(192), one C(305), and one H(115) atom. The C(193)-C(305) bond length is 1.39 Å. The C(193)-H(115) bond length is 1.09 Å. In the one hundred and eighty-fourth C site, C(195) is bonded in a distorted trigonal planar geometry to one C(309); one C(49,194); and one H(30,117) atom. The C(195)-C(309) bond length is 1.42 Å. The C(195)-C(49,194) bond length is 1.38 Å. The C(195)-H(30,117) bond length is 1.08 Å. In the one hundred and eighty-fifth C site, C(196) is bonded in a bent 120 degrees geometry to one C(197), one O(79), and one O(80) atom. The C(196)-C(197) bond length is 1.45 Å. The C(196)-O(79) bond length is 1.28 Å. The C(196)-O(80) bond length is 1.28 Å. In the one hundred and eighty-sixth C site, C(197) is bonded in a trigonal planar geometry to one C(196); one C(198); and one C(262,311) atom. The C(197)-C(198) bond length is 1.39 Å. The C(197)-C(262,311) bond length is 1.40 Å. In the one hundred and eighty-seventh C site, C(198) is bonded in a distorted single-bond geometry to one C(197), one C(312), and one H(118) atom. The C(198)-C(312) bond length is 1.39 Å. The C(198)-H(118) bond length is 1.09 Å. In the one hundred and eighty-eighth C site, C(199) is bonded in a trigonal planar geometry to one C(200); one C(315); and one H(119,143) atom. The C(199)-C(200) bond length is 1.38 Å. The C(199)-C(315) bond length is 1.39 Å. The C(199)-H(119,143) bond length is 1.08 Å. In the one hundred and eighty-ninth C site, C(200) is bonded in a distorted trigonal planar geometry to one C(199); one C(316); and one H(120,126) atom. The C(200)-C(316) bond length is 1.42 Å. The C(200)-H(120,126) bond length is 1.08 Å. In the one hundred and ninetieth C site, C(201) is bonded in a bent 120 degrees geometry to one C(202), one O(81), and one O(82) atom. The C(201)-C(202) bond length is 1.45 Å. The C(201)-O(81) bond length is 1.28 Å. The C(201)-O(82) bond length is 1.27 Å. In the one hundred and ninety-first C site, C(202) is bonded in a trigonal planar geometry to one C(201), one C(203), and one C(283) atom. The C(202)-C(203) bond length is 1.40 Å. The C(202)-C(283) bond length is 1.40 Å. In the one hundred and ninety-second C site, C(203) is bonded in a distorted single-bond geometry to one C(202), one C(284), and one H(121) atom. The C(203)-C(284) bond length is 1.39 Å. The C(203)-H(121) bond length is 1.09 Å. In the one hundred and ninety-third C site, C(204) is bonded in a trigonal planar geometry to one C(205), one C(287), and one H(122) atom. The C(204)-C(205) bond length is 1.38 Å. The C(204)-C(287) bond length is 1.39 Å. The C(204)-H(122) bond length is 1.08 Å. In the one hundred and ninety-fourth C site, C(205) is bonded in a distorted trigonal planar geometry to one C(204); one C(288); and one H(69,123) atom. The C(205)-C(288) bond length is 1.42 Å. The C(205)-H(69,123) bond length is 1.08 Å. In the one hundred and ninety-fifth C site, C(206) is bonded in a bent 120 degrees geometry to one C(207), one O(83), and one O(84) atom. The C(206)-C(207) bond length is 1.45 Å. The C(206)-O(83) bond length is 1.27 Å. The C(206)-O(84) bond length is 1.28 Å. In the one hundred and ninety-sixth C site, C(207) is bonded in a trigonal planar geometry to one C(206), one C(208), and one C(276) atom. The C(207)-C(208) bond length is 1.39 Å. The C(207)-C(276) bond length is 1.40 Å. In the one hundred and ninety-seventh C site, C(208) is bonded in a distorted single-bond geometry to one C(207); one C(277); and one H(25,124) atom. The C(208)-C(277) bond length is 1.39 Å. The C(208)-H(25,124) bond length is 1.09 Å. In the one hundred and ninety-eighth C site, C(209) is bonded in a trigonal planar geometry to one C(280); one C(30,210); and one H(17,101,125) atom. The C(209)-C(280) bond length is 1.39 Å. The C(209)-C(30,210) bond length is 1.38 Å. The C(209)-H(17,101,125) bond length is 1.08 Å. In the one hundred and ninety-ninth C site, C(211) is bonded in a bent 120 degrees geometry to one C(212), one O(85), and one O(86) atom. The C(211)-C(212) bond length is 1.45 Å. The C(211)-O(85) bond length is 1.27 Å. The C(211)-O(86) bond length is 1.28 Å. In the two hundredth C site, C(212) is bonded in a trigonal planar geometry to one C(211), one C(213), and one C(269) atom. The C(212)-C(213) bond length is 1.40 Å. The C(212)-C(269) bond length is 1.40 Å. In the two hundred and first C site, C(213) is bonded in a distorted single-bond geometry to one C(212), one C(270), and one H(127) atom. The C(213)-C(270) bond length is 1.39 Å. The C(213)-H(127) bond length is 1.09 Å. In the two hundred and second C site, C(215) is bonded in a distorted trigonal planar geometry to one C(24,214); one C(274); and one H(15,129,144) atom. The C(215)-C(24,214) bond length is 1.38 Å. The C(215)-C(274) bond length is 1.42 Å. The C(215)-H(15,129,144) bond length is 1.08 Å. In the two hundred and third C site, C(216) is bonded in a bent 120 degrees geometry to one C(217), one O(87), and one O(88) atom. The C(216)-C(217) bond length is 1.46 Å. The C(216)-O(87) bond length is 1.27 Å. The C(216)-O(88) bond length is 1.28 Å. In the two hundred and fourth C site, C(217) is bonded in a trigonal planar geometry to one C(216), one C(218), and one C(290) atom. The C(217)-C(218) bond length is 1.39 Å. The C(217)-C(290) bond length is 1.40 Å. In the two hundred and fifth C site, C(218) is bonded in a distorted single-bond geometry to one C(217), one C(291), and one H(130) atom. The C(218)-C(291) bond length is 1.39 Å. The C(218)-H(130) bond length is 1.08 Å. In the two hundred and sixth C site, C(220) is bonded in a distorted trigonal planar geometry to one C(295); one C(39,219); and one H(9,24,36,51,132,138) atom. The C(220)-C(295) bond length is 1.42 Å. The C(220)-C(39,219) bond length is 1.38 Å. The C(220)-H(9,24,36,51,132,138) bond length is 1.08 Å. In the two hundred and seventh C site, C(221) is bonded in a bent 120 degrees geometry to one C(222), one O(89), and one O(90) atom. The C(221)-C(222) bond length is 1.45 Å. The C(221)-O(89) bond length is 1.28 Å. The C(221)-O(90) bond length is 1.28 Å. In the two hundred and eighth C site, C(222) is bonded in a trigonal planar geometry to one C(221), one C(223), and one C(248) atom. The C(222)-C(223) bond length is 1.39 Å. The C(222)-C(248) bond length is 1.40 Å. In the two hundred and ninth C site, C(223) is bonded in a distorted single-bond geometry to one C(222), one C(249), and one H(133) atom. The C(223)-C(249) bond length is 1.39 Å. The C(223)-H(133) bond length is 1.09 Å. In the two hundred and tenth C site, C(224) is bonded in a trigonal planar geometry to one C(225), one C(252), and one H(134) atom. The C(224)-C(225) bond length is 1.38 Å. The C(224)-C(252) bond length is 1.39 Å. The C(224)-H(134) bond length is 1.08 Å. In the two hundred and eleventh C site, C(225) is bonded in a distorted trigonal planar geometry to one C(224); one C(253); and one H(18,135) atom. The C(225)-C(253) bond length is 1.42 Å. The C(225)-H(18,135) bond length is 1.08 Å. In the two hundred and twelfth C site, C(226) is bonded in a bent 120 degrees geometry to one C(227), one O(91), and one O(92) atom. The C(226)-C(227) bond length is 1.45 Å. The C(226)-O(91) bond length is 1.27 Å. The C(226)-O(92) bond length is 1.28 Å. In the two hundred and thirteenth C site, C(227) is bonded in a trigonal planar geometry to one C(226), one C(228), and one C(255) atom. The C(227)-C(228) bond length is 1.39 Å. The C(227)-C(255) bond length is 1.40 Å. In the two hundred and fourteenth C site, C(228) is bonded in a distorted single-bond geometry to one C(227), one C(256), and one H(136) atom. The C(228)-C(256) bond length is 1.39 Å. The C(228)-H(136) bond length is 1.09 Å. In the two hundred and fifteenth C site, C(230) is bonded in a distorted trigonal planar geometry to one C(14,229); one C(260); and one H(9,24,36,51,132,138) atom. The C(230)-C(14,229) bond length is 1.38 Å. The C(230)-C(260) bond length is 1.42 Å. The C(230)-H(9,24,36,51,132,138) bond length is 1.08 Å. In the two hundred and sixteenth C site, C(231) is bonded in a bent 120 degrees geometry to one C(232), one O(93), and one O(94) atom. The C(231)-C(232) bond length is 1.45 Å. The C(231)-O(93) bond length is 1.27 Å. The C(231)-O(94) bond length is 1.28 Å. In the two hundred and seventeenth C site, C(232) is bonded in a trigonal planar geometry to one C(231); one C(233); and one C(262,311) atom. The C(232)-C(233) bond length is 1.39 Å. The C(232)-C(262,311) bond length is 1.40 Å. In the two hundred and eighteenth C site, C(233) is bonded in a distorted single-bond geometry to one C(232), one C(263), and one H(139) atom. The C(233)-C(263) bond length is 1.39 Å. The C(233)-H(139) bond length is 1.09 Å. In the two hundred and nineteenth C site, C(234) is bonded in a trigonal planar geometry to one C(235), one C(266), and one H(140) atom. The C(234)-C(235) bond length is 1.38 Å. The C(234)-C(266) bond length is 1.39 Å. The C(234)-H(140) bond length is 1.08 Å. In the two hundred and twentieth C site, C(235) is bonded in a distorted trigonal planar geometry to one C(234), one C(267), and one H(141) atom. The C(235)-C(267) bond length is 1.42 Å. The C(235)-H(141) bond length is 1.08 Å. In the two hundred and twenty-first C site, C(236) is bonded in a bent 120 degrees geometry to one C(237), one O(95), and one O(96) atom. The C(236)-C(237) bond length is 1.45 Å. The C(236)-O(95) bond length is 1.28 Å. The C(236)-O(96) bond length is 1.28 Å. In the two hundred and twenty-second C site, C(237) is bonded in a trigonal planar geometry to one C(236), one C(238), and one C(241) atom. The C(237)-C(238) bond length is 1.39 Å. The C(237)-C(241) bond length is 1.40 Å. In the two hundred and twenty-third C site, C(238) is bonded in a distorted single-bond geometry to one C(237); one C(242); and one H(1,142) atom. The C(238)-C(242) bond length is 1.39 Å. The C(238)-H(1,142) bond length is 1.09 Å. In the two hundred and twenty-fourth C site, C(239) is bonded in a trigonal planar geometry to one C(240); one C(245); and one H(119,143) atom. The C(239)-C(240) bond length is 1.38 Å. The C(239)-C(245) bond length is 1.39 Å. The C(239)-H(119,143) bond length is 1.08 Å. In the two hundred and twenty-fifth C site, C(240) is bonded in a distorted trigonal planar geometry to one C(239); one C(246); and one H(15,129,144) atom. The C(240)-C(246) bond length is 1.42 Å. The C(240)-H(15,129,144) bond length is 1.08 Å. In the two hundred and twenty-sixth C site, C(241) is bonded in a distorted single-bond geometry to one C(2), one C(237), and one H(145) atom. The C(241)-H(145) bond length is 1.08 Å. In the two hundred and twenty-seventh C site, C(242) is bonded in a trigonal planar geometry to one C(238), one C(243), and one C(3) atom. The C(242)-C(243) bond length is 1.40 Å. In the two hundred and twenty-eighth C site, C(243) is bonded in a single-bond geometry to one C(242) and one C(244) atom. The C(243)-C(244) bond length is 1.18 Å. In the two hundred and twenty-ninth C site, C(244) is bonded in a linear geometry to one C(243) and one C(245) atom. The C(244)-C(245) bond length is 1.40 Å. In the two hundred and thirtieth C site, C(245) is bonded in a trigonal planar geometry to one C(239), one C(244), and one C(4) atom. In the two hundred and thirty-first C site, C(246) is bonded in a trigonal planar geometry to one C(240), one C(247), and one C(5) atom. The C(246)-C(247) bond length is 1.50 Å. In the two hundred and thirty-second C site, C(247) is bonded in a trigonal planar geometry to one C(246); one C(409,420); and one C(414) atom. The C(247)-C(409,420) bond length is 1.40 Å. The C(247)-C(414) bond length is 1.40 Å. In the two hundred and thirty-third C site, C(248) is bonded in a distorted single-bond geometry to one C(222), one C(7), and one H(146) atom. The C(248)-H(146) bond length is 1.08 Å. In the two hundred and thirty-fourth C site, C(249) is bonded in a trigonal planar geometry to one C(223), one C(250), and one C(8) atom. The C(249)-C(250) bond length is 1.41 Å. In the two hundred and thirty-fifth C site, C(250) is bonded in a single-bond geometry to one C(249) and one C(251) atom. The C(250)-C(251) bond length is 1.18 Å. In the two hundred and thirty-sixth C site, C(251) is bonded in a linear geometry to one C(250) and one C(252) atom. The C(251)-C(252) bond length is 1.40 Å. In the two hundred and thirty-seventh C site, C(252) is bonded in a trigonal planar geometry to one C(224), one C(251), and one C(9) atom. In the two hundred and thirty-eighth C site, C(253) is bonded in a trigonal planar geometry to one C(10), one C(225), and one C(254) atom. The C(253)-C(254) bond length is 1.50 Å. In the two hundred and thirty-ninth C site, C(254) is bonded in a trigonal planar geometry to one C(253), one C(410), and one C(416) atom. The C(254)-C(410) bond length is 1.40 Å. The C(254)-C(416) bond length is 1.40 Å. In the two hundred and fortieth C site, C(255) is bonded in a distorted single-bond geometry to one C(12), one C(227), and one H(147) atom. The C(255)-H(147) bond length is 1.08 Å. In the two hundred and forty-first C site, C(256) is bonded in a trigonal planar geometry to one C(13), one C(228), and one C(257) atom. The C(256)-C(257) bond length is 1.40 Å. In the two hundred and forty-second C site, C(257) is bonded in a single-bond geometry to one C(256) and one C(258) atom. The C(257)-C(258) bond length is 1.18 Å. In the two hundred and forty-third C site, C(258) is bonded in a linear geometry to one C(257) and one C(259) atom. The C(258)-C(259) bond length is 1.40 Å. In the two hundred and forty-fourth C site, C(259) is bonded in a trigonal planar geometry to one C(258) and two equivalent C(14,229) atoms. In the two hundred and forty-fifth C site, C(260) is bonded in a trigonal planar geometry to one C(15), one C(230), and one C(261) atom. The C(260)-C(261) bond length is 1.50 Å. In the two hundred and forty-sixth C site, C(261) is bonded in a trigonal planar geometry to one C(260); one C(411,428); and one C(415) atom. The C(261)-C(411,428) bond length is 1.40 Å. The C(261)-C(415) bond length is 1.40 Å. In the two hundred and forty-seventh C site, C(262,311) is bonded in a distorted single-bond geometry to one C(17); one C(232); and one H(148,154) atom. The C(262,311)-H(148,154) bond length is 1.08 Å. In the two hundred and forty-eighth C site, C(263) is bonded in a trigonal planar geometry to one C(18), one C(233), and one C(264) atom. The C(263)-C(264) bond length is 1.40 Å. In the two hundred and forty-ninth C site, C(264) is bonded in a single-bond geometry to one C(263) and one C(265) atom. The C(264)-C(265) bond length is 1.18 Å. In the two hundred and fiftieth C site, C(265) is bonded in a linear geometry to one C(264) and one C(266) atom. The C(265)-C(266) bond length is 1.40 Å. In the two hundred and fifty-first C site, C(266) is bonded in a trigonal planar geometry to one C(19), one C(234), and one C(265) atom. In the two hundred and fifty-second C site, C(267) is bonded in a trigonal planar geometry to one C(20), one C(235), and one C(268) atom. The C(267)-C(268) bond length is 1.50 Å. In the two hundred and fifty-third C site, C(268) is bonded in a trigonal planar geometry to one C(267), one C(412), and one C(413) atom. The C(268)-C(412) bond length is 1.40 Å. The C(268)-C(413) bond length is 1.40 Å. In the two hundred and fifty-fourth C site, C(269) is bonded in a distorted single-bond geometry to one C(212), one C(22), and one H(149) atom. The C(269)-H(149) bond length is 1.08 Å. In the two hundred and fifty-fifth C site, C(270) is bonded in a trigonal planar geometry to one C(213), one C(23), and one C(271) atom. The C(270)-C(271) bond length is 1.41 Å. In the two hundred and fifty-sixth C site, C(271) is bonded in a single-bond geometry to one C(270) and one C(272) atom. The C(271)-C(272) bond length is 1.18 Å. In the two hundred and fifty-seventh C site, C(272) is bonded in a linear geometry to one C(271) and one C(273) atom. The C(272)-C(273) bond length is 1.40 Å. In the two hundred and fifty-eighth C site, C(273) is bonded in a trigonal planar geometry to one C(272) and two equivalent C(24,214) atoms. In the two hundred and fifty-ninth C site, C(274) is bonded in a trigonal planar geometry to one C(215), one C(25), and one C(275) atom. The C(274)-C(275) bond length is 1.50 Å. In the two hundred and sixtieth C site, C(275) is bonded in a trigonal planar geometry to one C(274), one C(413), and one C(418) atom. The C(275)-C(413) bond length is 1.40 Å. The C(275)-C(418) bond length is 1.40 Å. In the two hundred and sixty-first C site, C(276) is bonded in a distorted single-bond geometry to one C(207); one C(27); and one H(150,153,158) atom. The C(276)-H(150,153,158) bond length is 1.08 Å. In the two hundred and sixty-second C site, C(277) is bonded in a trigonal planar geometry to one C(208), one C(278), and one C(28) atom. The C(277)-C(278) bond length is 1.40 Å. In the two hundred and sixty-third C site, C(278) is bonded in a single-bond geometry to one C(277) and one C(279) atom. The C(278)-C(279) bond length is 1.18 Å. In the two hundred and sixty-fourth C site, C(279) is bonded in a linear geometry to one C(278) and one C(280) atom. The C(279)-C(280) bond length is 1.40 Å. In the two hundred and sixty-fifth C site, C(280) is bonded in a trigonal planar geometry to one C(209), one C(279), and one C(29) atom. In the two hundred and sixty-sixth C site, C(281) is bonded in a trigonal planar geometry to one C(282) and two equivalent C(30,210) atoms. The C(281)-C(282) bond length is 1.50 Å. In the two hundred and sixty-seventh C site, C(282) is bonded in a trigonal planar geometry to one C(281); one C(409,420); and one C(414) atom. The C(282)-C(409,420) bond length is 1.40 Å. The C(282)-C(414) bond length is 1.40 Å. In the two hundred and sixty-eighth C site, C(283) is bonded in a distorted single-bond geometry to one C(202), one C(32), and one H(151) atom. The C(283)-H(151) bond length is 1.08 Å. In the two hundred and sixty-ninth C site, C(284) is bonded in a trigonal planar geometry to one C(203), one C(285), and one C(33) atom. The C(284)-C(285) bond length is 1.40 Å. In the two hundred and seventieth C site, C(285) is bonded in a single-bond geometry to one C(284) and one C(286) atom. The C(285)-C(286) bond length is 1.18 Å. In the two hundred and seventy-first C site, C(286) is bonded in a linear geometry to one C(285) and one C(287) atom. The C(286)-C(287) bond length is 1.40 Å. In the two hundred and seventy-second C site, C(287) is bonded in a trigonal planar geometry to one C(204), one C(286), and one C(34) atom. In the two hundred and seventy-third C site, C(288) is bonded in a trigonal planar geometry to one C(205), one C(289), and one C(35) atom. The C(288)-C(289) bond length is 1.50 Å. In the two hundred and seventy-fourth C site, C(289) is bonded in a trigonal planar geometry to one C(288); one C(415); and one C(419,425) atom. The C(289)-C(415) bond length is 1.40 Å. The C(289)-C(419,425) bond length is 1.40 Å. In the two hundred and seventy-fifth C site, C(290) is bonded in a distorted single-bond geometry to one C(217), one C(37), and one H(152) atom. The C(290)-H(152) bond length is 1.08 Å. In the two hundred and seventy-sixth C site, C(291) is bonded in a trigonal planar geometry to one C(218), one C(292), and one C(38) atom. The C(291)-C(292) bond length is 1.41 Å. In the two hundred and seventy-seventh C site, C(292) is bonded in a single-bond geometry to one C(291) and one C(293) atom. The C(292)-C(293) bond length is 1.18 Å. In the two hundred and seventy-eighth C site, C(293) is bonded in a linear geometry to one C(292) and one C(294) atom. The C(293)-C(294) bond length is 1.40 Å. In the two hundred and seventy-ninth C site, C(294) is bonded in a trigonal planar geometry to one C(293) and two equivalent C(39,219) atoms. In the two hundred and eightieth C site, C(295) is bonded in a trigonal planar geometry to one C(220), one C(296), and one C(40) atom. The C(295)-C(296) bond length is 1.50 Å. In the two hundred and eighty-first C site, C(296) is bonded in a trigonal planar geometry to one C(295), one C(416), and one C(417) atom. The C(296)-C(416) bond length is 1.40 Å. The C(296)-C(417) bond length is 1.40 Å. In the two hundred and eighty-second C site, C(297) is bonded in a distorted single-bond geometry to one C(187); one C(42); and one H(150,153,158) atom. The C(297)-H(150,153,158) bond length is 1.08 Å. In the two hundred and eighty-third C site, C(298) is bonded in a trigonal planar geometry to one C(188), one C(299), and one C(43) atom. The C(298)-C(299) bond length is 1.40 Å. In the two hundred and eighty-fourth C site, C(299) is bonded in a single-bond geometry to one C(298) and one C(300) atom. The C(299)-C(300) bond length is 1.18 Å. In the two hundred and eighty-fifth C site, C(300) is bonded in a linear geometry to one C(299) and one C(301) atom. The C(300)-C(301) bond length is 1.40 Å. In the two hundred and eighty-sixth C site, C(301) is bonded in a trigonal planar geometry to one C(189), one C(300), and one C(44) atom. In the two hundred and eighty-seventh C site, C(302) is bonded in a trigonal planar geometry to one C(190), one C(303), and one C(45) atom. The C(302)-C(303) bond length is 1.50 Å. In the two hundred and eighty-eighth C site, C(303) is bonded in a trigonal planar geometry to one C(302), one C(410), and one C(417) atom. The C(303)-C(410) bond length is 1.40 Å. The C(303)-C(417) bond length is 1.40 Å. In the two hundred and eighty-ninth C site, C(304) is bonded in a distorted single-bond geometry to one C(192); one C(47); and one H(148,154) atom. The C(304)-H(148,154) bond length is 1.08 Å. In the two hundred and ninetieth C site, C(305) is bonded in a trigonal planar geometry to one C(193), one C(306), and one C(48) atom. The C(305)-C(306) bond length is 1.41 Å. In the two hundred and ninety-first C site, C(306) is bonded in a single-bond geometry to one C(305) and one C(307) atom. The C(306)-C(307) bond length is 1.18 Å. In the two hundred and ninety-second C site, C(307) is bonded in a linear geometry to one C(306) and one C(308) atom. The C(307)-C(308) bond length is 1.40 Å. In the two hundred and ninety-third C site, C(308) is bonded in a trigonal planar geometry to one C(307) and two equivalent C(49,194) atoms. In the two hundred and ninety-fourth C site, C(309) is bonded in a trigonal planar geometry to one C(195), one C(310), and one C(50) atom. The C(309)-C(310) bond length is 1.50 Å. In the two hundred and ninety-fifth C site, C(310) is bonded in a trigonal planar geometry to one C(309), one C(412), and one C(418) atom. The C(310)-C(412) bond length is 1.40 Å. The C(310)-C(418) bond length is 1.40 Å. In the two hundred and ninety-sixth C site, C(312) is bonded in a trigonal planar geometry to one C(198), one C(313), and one C(53) atom. The C(312)-C(313) bond length is 1.41 Å. In the two hundred and ninety-seventh C site, C(313) is bonded in a single-bond geometry to one C(312) and one C(314) atom. The C(313)-C(314) bond length is 1.18 Å. In the two hundred and ninety-eighth C site, C(314) is bonded in a linear geometry to one C(313) and one C(315) atom. The C(314)-C(315) bond length is 1.40 Å. In the two hundred and ninety-ninth C site, C(315) is bonded in a trigonal planar geometry to one C(199), one C(314), and one C(54) atom. In the three hundredth C site, C(316) is bonded in a trigonal planar geometry to one C(200), one C(317), and one C(55) atom. The C(316)-C(317) bond length is 1.50 Å. In the three hundred and first C site, C(317) is bonded in a trigonal planar geometry to one C(316); one C(411,428); and one C(419,425) atom. The C(317)-C(411,428) bond length is 1.40 Å. The C(317)-C(419,425) bond length is 1.40 Å. In the three hundred and second C site, C(318) is bonded in a distorted single-bond geometry to one C(182); one C(57); and one H(156,162) atom. The C(318)-H(156,162) bond length is 1.08 Å. In the three hundred and third C site, C(319) is bonded in a trigonal planar geometry to one C(183), one C(320), and one C(58) atom. The C(319)-C(320) bond length is 1.40 Å. In the three hundred and fourth C site, C(320) is bonded in a single-bond geometry to one C(319) and one C(321) atom. The C(320)-C(321) bond length is 1.18 Å. In the three hundred and fifth C site, C(321) is bonded in a linear geometry to one C(320) and one C(322) atom. The C(321)-C(322) bond length is 1.40 Å. In the three hundred and sixth C site, C(322) is bonded in a trigonal planar geometry to one C(184), one C(321), and one C(59) atom. In the three hundred and seventh C site, C(323) is bonded in a trigonal planar geometry to one C(324) and two equivalent C(60,185) atoms. The C(323)-C(324) bond length is 1.50 Å. In the three hundred and eighth C site, C(324) is bonded in a trigonal planar geometry to one C(323) and two equivalent C(409,420) atoms. Both C(324)-C(409,420) bond lengths are 1.40 Å. In the three hundred and ninth C site, C(325) is bonded in a distorted single-bond geometry to one C(177), one C(62), and one H(157) atom. The C(325)-H(157) bond length is 1.08 Å. In the three hundred and tenth C site, C(326) is bonded in a trigonal planar geometry to one C(178), one C(327), and one C(63) atom. The C(326)-C(327) bond length is 1.40 Å. In the three hundred and eleventh C site, C(327) is bonded in a single-bond geometry to one C(326) and one C(328) atom. The C(327)-C(328) bond length is 1.18 Å. In the three hundred and twelfth C site, C(328) is bonded in a linear geometry to one C(327) and one C(329) atom. The C(328)-C(329) bond length is 1.40 Å. In the three hundred and thirteenth C site, C(329) is bonded in a trigonal planar geometry to one C(179), one C(328), and one C(64) atom. In the three hundred and fourteenth C site, C(330) is bonded in a trigonal planar geometry to one C(180), one C(331), and one C(65) atom. The C(330)-C(331) bond length is 1.50 Å. In the three hundred and fifteenth C site, C(331) is bonded in a trigonal planar geometry to one C(330), one C(421), and one C(426) atom. The C(331)-C(421) bond length is 1.40 Å. The C(331)-C(426) bond length is 1.40 Å. In the three hundred and sixteenth C site, C(332) is bonded in a distorted single-bond geometry to one C(162); one C(67); and one H(150,153,158) atom. The C(332)-H(150,153,158) bond length is 1.08 Å. In the three hundred and seventeenth C site, C(333) is bonded in a trigonal planar geometry to one C(163), one C(334), and one C(68) atom. The C(333)-C(334) bond length is 1.40 Å. In the three hundred and eighteenth C site, C(334) is bonded in a single-bond geometry to one C(333) and one C(335) atom. The C(334)-C(335) bond length is 1.18 Å. In the three hundred and nineteenth C site, C(335) is bonded in a linear geometry to one C(334) and one C(336) atom. The C(335)-C(336) bond length is 1.40 Å. In the three hundred and twentieth C site, C(336) is bonded in a trigonal planar geometry to one C(164), one C(335), and one C(69) atom. In the three hundred and twenty-first C site, C(337) is bonded in a trigonal planar geometry to one C(165), one C(338), and one C(70) atom. The C(337)-C(338) bond length is 1.50 Å. In the three hundred and twenty-second C site, C(338) is bonded in a trigonal planar geometry to one C(337); one C(411,428); and one C(422) atom. The C(338)-C(411,428) bond length is 1.40 Å. The C(338)-C(422) bond length is 1.40 Å. In the three hundred and twenty-third C site, C(339) is bonded in a distorted single-bond geometry to one C(167), one C(72), and one H(159) atom. The C(339)-H(159) bond length is 1.08 Å. In the three hundred and twenty-fourth C site, C(340) is bonded in a trigonal planar geometry to one C(168), one C(341), and one C(73) atom. The C(340)-C(341) bond length is 1.41 Å. In the three hundred and twenty-fifth C site, C(341) is bonded in a single-bond geometry to one C(340) and one C(342) atom. The C(341)-C(342) bond length is 1.18 Å. In the three hundred and twenty-sixth C site, C(342) is bonded in a linear geometry to one C(341) and one C(343) atom. The C(342)-C(343) bond length is 1.40 Å. In the three hundred and twenty-seventh C site, C(343) is bonded in a trigonal planar geometry to one C(342) and two equivalent C(74,169) atoms. In the three hundred and twenty-eighth C site, C(344) is bonded in a trigonal planar geometry to one C(170), one C(345), and one C(75) atom. The C(344)-C(345) bond length is 1.50 Å. In the three hundred and twenty-ninth C site, C(345) is bonded in a trigonal planar geometry to one C(344), one C(423), and one C(427) atom. The C(345)-C(423) bond length is 1.40 Å. The C(345)-C(427) bond length is 1.40 Å. In the three hundred and thirtieth C site, C(346) is bonded in a distorted single-bond geometry to one C(172), one C(77), and one H(160) atom. The C(346)-H(160) bond length is 1.08 Å. In the three hundred and thirty-first C site, C(347) is bonded in a trigonal planar geometry to one C(173), one C(348), and one C(78) atom. The C(347)-C(348) bond length is 1.40 Å. In the three hundred and thirty-second C site, C(348) is bonded in a single-bond geometry to one C(347) and one C(349) atom. The C(348)-C(349) bond length is 1.18 Å. In the three hundred and thirty-third C site, C(349) is bonded in a linear geometry to one C(348) and one C(350) atom. The C(349)-C(350) bond length is 1.40 Å. In the three hundred and thirty-fourth C site, C(350) is bonded in a trigonal planar geometry to one C(174), one C(349), and one C(79) atom. In the three hundred and thirty-fifth C site, C(351) is bonded in a trigonal planar geometry to one C(352) and two equivalent C(80,175) atoms. The C(351)-C(352) bond length is 1.50 Å. In the three hundred and thirty-sixth C site, C(352) is bonded in a trigonal planar geometry to one C(351); one C(419,425); and one C(424) atom. The C(352)-C(419,425) bond length is 1.40 Å. The C(352)-C(424) bond length is 1.40 Å. In the three hundred and thirty-seventh C site, C(353) is bonded in a distorted single-bond geometry to one C(152), one C(82), and one H(161) atom. The C(353)-H(161) bond length is 1.08 Å. In the three hundred and thirty-eighth C site, C(354) is bonded in a trigonal planar geometry to one C(153), one C(355), and one C(83) atom. The C(354)-C(355) bond length is 1.40 Å. In the three hundred and thirty-ninth C site, C(355) is bonded in a single-bond geometry to one C(354) and one C(356) atom. The C(355)-C(356) bond length is 1.18 Å. In the three hundred and fortieth C site, C(356) is bonded in a linear geometry to one C(355) and one C(357) atom. The C(356)-C(357) bond length is 1.40 Å. In the three hundred and forty-first C site, C(357) is bonded in a trigonal planar geometry to one C(154), one C(356), and one C(84) atom. In the three hundred and forty-second C site, C(358) is bonded in a trigonal planar geometry to one C(155), one C(359), and one C(85) atom. The C(358)-C(359) bond length is 1.50 Å. In the three hundred and forty-third C site, C(359) is bonded in a trigonal planar geometry to one C(358); one C(419,425); and one C(430) atom. The C(359)-C(419,425) bond length is 1.40 Å. The C(359)-C(430) bond length is 1.40 Å. In the three hundred and forty-fourth C site, C(360) is bonded in a distorted single-bond geometry to one C(147); one C(87); and one H(156,162) atom. The C(360)-H(156,162) bond length is 1.08 Å. In the three hundred and forty-fifth C site, C(361) is bonded in a trigonal planar geometry to one C(148), one C(362), and one C(88) atom. The C(361)-C(362) bond length is 1.41 Å. In the three hundred and forty-sixth C site, C(362) is bonded in a single-bond geometry to one C(361) and one C(363) atom. The C(362)-C(363) bond length is 1.18 Å. In the three hundred and forty-seventh C site, C(363) is bonded in a linear geometry to one C(362) and one C(364) atom. The C(363)-C(364) bond length is 1.40 Å. In the three hundred and forty-eighth C site, C(364) is bonded in a trigonal planar geometry to one C(149), one C(363), and one C(89) atom. In the three hundred and forty-ninth C site, C(365) is bonded in a trigonal planar geometry to one C(366,401) and two equivalent C(90,150) atoms. The C(365)-C(366,401) bond length is 1.50 Å. In the three hundred and fiftieth C site, C(366,401) is bonded in a trigonal planar geometry to one C(365); one C(426); and one C(431,432) atom. The C(366,401)-C(426) bond length is 1.40 Å. The C(366,401)-C(431,432) bond length is 1.40 Å. In the three hundred and fifty-first C site, C(367) is bonded in a distorted single-bond geometry to one C(142); one C(92); and one H(163,165) atom. The C(367)-H(163,165) bond length is 1.08 Å. In the three hundred and fifty-second C site, C(368) is bonded in a trigonal planar geometry to one C(143), one C(369), and one C(93) atom. The C(368)-C(369) bond length is 1.40 Å. In the three hundred and fifty-third C site, C(369) is bonded in a single-bond geometry to one C(368) and one C(370) atom. The C(369)-C(370) bond length is 1.18 Å. In the three hundred and fifty-fourth C site, C(370) is bonded in a linear geometry to one C(369) and one C(371) atom. The C(370)-C(371) bond length is 1.40 Å. In the three hundred and fifty-fifth C site, C(371) is bonded in a trigonal planar geometry to one C(144), one C(370), and one C(94) atom. In the three hundred and fifty-sixth C site, C(372) is bonded in a trigonal planar geometry to one C(373) and two equivalent C(95,145) atoms. The C(372)-C(373) bond length is 1.50 Å. In the three hundred and fifty-seventh C site, C(373) is bonded in a trigonal planar geometry to one C(372); one C(427); and one C(431,432) atom. The C(373)-C(427) bond length is 1.40 Å. The C(373)-C(431,432) bond length is 1.40 Å. In the three hundred and fifty-eighth C site, C(374) is bonded in a distorted single-bond geometry to one C(157), one C(97), and one H(164) atom. The C(374)-H(164) bond length is 1.08 Å. In the three hundred and fifty-ninth C site, C(375) is bonded in a trigonal planar geometry to one C(158), one C(376), and one C(98) atom. The C(375)-C(376) bond length is 1.40 Å. In the three hundred and sixtieth C site, C(376) is bonded in a single-bond geometry to one C(375) and one C(377) atom. The C(376)-C(377) bond length is 1.18 Å. In the three hundred and sixty-first C site, C(377) is bonded in a linear geometry to one C(376) and one C(378) atom. The C(377)-C(378) bond length is 1.40 Å. In the three hundred and sixty-second C site, C(378) is bonded in a trigonal planar geometry to one C(159), one C(377), and one C(99) atom. In the three hundred and sixty-third C site, C(379) is bonded in a trigonal planar geometry to one C(380) and two equivalent C(100,160) atoms. The C(379)-C(380) bond length is 1.50 Å. In the three hundred and sixty-fourth C site, C(380) is bonded in a trigonal planar geometry to one C(379); one C(411,428); and one C(429) atom. The C(380)-C(411,428) bond length is 1.40 Å. The C(380)-C(429) bond length is 1.40 Å. In the three hundred and sixty-fifth C site, C(381) is bonded in a distorted single-bond geometry to one C(102); one C(127); and one H(163,165) atom. The C(381)-H(163,165) bond length is 1.08 Å. In the three hundred and sixty-sixth C site, C(382) is bonded in a trigonal planar geometry to one C(103), one C(128), and one C(383) atom. The C(382)-C(383) bond length is 1.40 Å. In the three hundred and sixty-seventh C site, C(383) is bonded in a single-bond geometry to one C(382) and one C(384) atom. The C(383)-C(384) bond length is 1.18 Å. In the three hundred and sixty-eighth C site, C(384) is bonded in a linear geometry to one C(383) and one C(385) atom. The C(384)-C(385) bond length is 1.40 Å. In the three hundred and sixty-ninth C site, C(385) is bonded in a trigonal planar geometry to one C(104), one C(129), and one C(384) atom. In the three hundred and seventieth C site, C(386) is bonded in a trigonal planar geometry to one C(105), one C(130), and one C(387) atom. The C(386)-C(387) bond length is 1.50 Å. In the three hundred and seventy-first C site, C(387) is bonded in a trigonal planar geometry to one C(386), one C(422), and one C(429) atom. The C(387)-C(422) bond length is 1.40 Å. The C(387)-C(429) bond length is 1.40 Å. In the three hundred and seventy-second C site, C(388) is bonded in a distorted single-bond geometry to one C(107), one C(132), and one H(166) atom. The C(388)-H(166) bond length is 1.08 Å. In the three hundred and seventy-third C site, C(389) is bonded in a trigonal planar geometry to one C(108), one C(133), and one C(390) atom. The C(389)-C(390) bond length is 1.41 Å. In the three hundred and seventy-fourth C site, C(390) is bonded in a single-bond geometry to one C(389) and one C(391) atom. The C(390)-C(391) bond length is 1.19 Å. In the three hundred and seventy-fifth C site, C(391) is bonded in a linear geometry to one C(390) and one C(392) atom. The C(391)-C(392) bond length is 1.40 Å. In the three hundred and seventy-sixth C site, C(392) is bonded in a trigonal planar geometry to one C(109), one C(134), and one C(391) atom. In the three hundred and seventy-seventh C site, C(393) is bonded in a trigonal planar geometry to one C(110), one C(135), and one C(394) atom. The C(393)-C(394) bond length is 1.50 Å. In the three hundred and seventy-eighth C site, C(394) is bonded in a trigonal planar geometry to one C(393), one C(424), and one C(430) atom. The C(394)-C(424) bond length is 1.40 Å. The C(394)-C(430) bond length is 1.40 Å. In the three hundred and seventy-ninth C site, C(395) is bonded in a distorted single-bond geometry to one C(112), one C(137), and one H(167) atom. The C(395)-H(167) bond length is 1.08 Å. In the three hundred and eightieth C site, C(396) is bonded in a trigonal planar geometry to one C(113), one C(138), and one C(397) atom. The C(396)-C(397) bond length is 1.41 Å. In the three hundred and eighty-first C site, C(397) is bonded in a single-bond geometry to one C(396) and one C(398) atom. The C(397)-C(398) bond length is 1.18 Å. In the three hundred and eighty-second C site, C(398) is bonded in a linear geometry to one C(397) and one C(399) atom. The C(398)-C(399) bond length is 1.40 Å. In the three hundred and eighty-third C site, C(399) is bonded in a trigonal planar geometry to one C(114), one C(139), and one C(398) atom. In the three hundred and eighty-fourth C site, C(400) is bonded in a trigonal planar geometry to one C(366,401) and two equivalent C(115,140) atoms. The C(400)-C(366,401) bond length is 1.50 Å. In the three hundred and eighty-fifth C site, C(402) is bonded in a distorted single-bond geometry to one C(117), one C(122), and one H(168) atom. The C(402)-H(168) bond length is 1.08 Å. In the three hundred and eighty-sixth C site, C(403) is bonded in a trigonal planar geometry to one C(118), one C(123), and one C(404) atom. The C(403)-C(404) bond length is 1.40 Å. In the three hundred and eighty-seventh C site, C(404) is bonded in a single-bond geometry to one C(403) and one C(405) atom. The C(404)-C(405) bond length is 1.18 Å. In the three hundred and eighty-eighth C site, C(405) is bonded in a linear geometry to one C(404) and one C(406) atom. The C(405)-C(406) bond length is 1.40 Å. In the three hundred and eighty-ninth C site, C(406) is bonded in a trigonal planar geometry to one C(405) and two equivalent C(119,124) atoms. In the three hundred and ninetieth C site, C(407) is bonded in a trigonal planar geometry to one C(408) and two equivalent C(120,125) atoms. The C(407)-C(408) bond length is 1.50 Å. In the three hundred and ninety-first C site, C(408) is bonded in a trigonal planar geometry to one C(407); one C(421); and one C(431,432) atom. The C(408)-C(421) bond length is 1.40 Å. The C(408)-C(431,432) bond length is 1.40 Å. In the three hundred and ninety-second C site, C(409,420) is bonded in a distorted trigonal planar geometry to one C(247); one C(324); and one H(169,173,174,175,180,187,190,191) atom. The C(409,420)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. In the three hundred and ninety-third C site, C(410) is bonded in a distorted trigonal planar geometry to one C(254); one C(303); and one H(170,184) atom. The C(410)-H(170,184) bond length is 1.06 Å. In the three hundred and ninety-fourth C site, C(411,428) is bonded in a distorted trigonal planar geometry to one C(261); one C(317); and one H(171,178) atom. The C(411,428)-H(171,178) bond length is 1.06 Å. In the three hundred and ninety-fifth C site, C(412) is bonded in a distorted trigonal planar geometry to one C(268); one C(310); and one H(172,176,179) atom. The C(412)-H(172,176,179) bond length is 1.06 Å. In the three hundred and ninety-sixth C site, C(413) is bonded in a distorted trigonal planar geometry to one C(268); one C(275); and one H(169,173,174,175,180,187,190,191) atom. The C(413)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. In the three hundred and ninety-seventh C site, C(414) is bonded in a distorted trigonal planar geometry to one C(247); one C(282); and one H(169,173,174,175,180,187,190,191) atom. The C(414)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. In the three hundred and ninety-eighth C site, C(415) is bonded in a distorted trigonal planar geometry to one C(261); one C(289); and one H(169,173,174,175,180,187,190,191) atom. The C(415)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. In the three hundred and ninety-ninth C site, C(416) is bonded in a distorted trigonal planar geometry to one C(254); one C(296); and one H(172,176,179) atom. The C(416)-H(172,176,179) bond length is 1.06 Å. In the four hundredth C site, C(417) is bonded in a distorted trigonal planar geometry to one C(296); one C(303); and one H(177,181,182,185,186,188,189,192) atom. The C(417)-H(177,181,182,185,186,188,189,192) bond length is 1.06 Å. In the four hundred and first C site, C(418) is bonded in a distorted trigonal planar geometry to one C(275); one C(310); and one H(171,178) atom. The C(418)-H(171,178) bond length is 1.06 Å. In the four hundred and second C site, C(419,425) is bonded in a distorted trigonal planar geometry to one C(289); one C(317); and one H(172,176,179) atom. The C(419,425)-H(172,176,179) bond length is 1.06 Å. In the four hundred and third C site, C(421) is bonded in a distorted trigonal planar geometry to one C(331); one C(408); and one H(177,181,182,185,186,188,189,192) atom. The C(421)-H(177,181,182,185,186,188,189,192) bond length is 1.06 Å. In the four hundred and fourth C site, C(422) is bonded in a distorted trigonal planar geometry to one C(338); one C(387); and one H(177,181,182,185,186,188,189,192) atom. The C(422)-H(177,181,182,185,186,188,189,192) bond length is 1.06 Å. In the four hundred and fifth C site, C(423) is bonded in a distorted trigonal planar geometry to one C(345); one C(366,401); and one H(183) atom. The C(423)-C(366,401) bond length is 1.40 Å. The C(423)-H(183) bond length is 1.06 Å. In the four hundred and sixth C site, C(424) is bonded in a distorted trigonal planar geometry to one C(352); one C(394); and one H(170,184) atom. The C(424)-H(170,184) bond length is 1.06 Å. In the four hundred and seventh C site, C(426) is bonded in a distorted trigonal planar geometry to one C(331); one C(366,401); and one H(177,181,182,185,186,188,189,192) atom. The C(426)-H(177,181,182,185,186,188,189,192) bond length is 1.06 Å. In the four hundred and eighth C site, C(427) is bonded in a distorted trigonal planar geometry to one C(345); one C(373); and one H(169,173,174,175,180,187,190,191) atom. The C(427)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. In the four hundred and ninth C site, C(429) is bonded in a distorted trigonal planar geometry to one C(380); one C(387); and one H(177,181,182,185,186,188,189,192) atom. The C(429)-H(177,181,182,185,186,188,189,192) bond length is 1.06 Å. In the four hundred and tenth C site, C(430) is bonded in a distorted trigonal planar geometry to one C(359); one C(394); and one H(169,173,174,175,180,187,190,191) atom. The C(430)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. In the four hundred and eleventh C site, C(431,432) is bonded in a distorted trigonal planar geometry to one C(366,401); one C(373); and one H(169,173,174,175,180,187,190,191) atom. The C(431,432)-H(169,173,174,175,180,187,190,191) bond length is 1.06 Å. There are one hundred and twenty-one inequivalent H sites. In the first H site, H(1,142) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2,59,95) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5,11,41) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7,82) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14,229) atom. In the ninth H site, H(9,24,36,51,132,138) 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(18) atom. In the eleventh H site, H(12,33) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(24,214) atom. In the fourteenth H site, H(15,129,144) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(16,112) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(17,101,125) is bonded in a single-bond geometry to one C(29) atom. In the seventeenth H site, H(18,135) is bonded in a single-bond geometry to one C(30,210) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(33) atom. In the nineteenth H site, H(20,83) is bonded in a single-bond geometry to one C(34) atom. In the twentieth H site, H(21,99,105,111,114) is bonded in a single-bond geometry to one C(35) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the twenty-second H site, H(23,77) is bonded in a single-bond geometry to one C(39,219) atom. In the twenty-third H site, H(25,124) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fourth H site, H(26) is bonded in a single-bond geometry to one C(44) atom. In the twenty-fifth H site, H(27,45,102) is bonded in a single-bond geometry to one C(45) atom. In the twenty-sixth H site, H(28,79) is bonded in a single-bond geometry to one C(48) atom. In the twenty-seventh H site, H(29,38) is bonded in a single-bond geometry to one C(49,194) atom. In the twenty-eighth H site, H(30,117) is bonded in a single-bond geometry to one C(50) atom. In the twenty-ninth H site, H(31) is bonded in a single-bond geometry to one C(53) atom. In the thirtieth H site, H(32) is bonded in a single-bond geometry to one C(54) atom. In the thirty-first H site, H(34) is bonded in a single-bond geometry to one C(58) atom. In the thirty-second H site, H(35,110) is bonded in a single-bond geometry to one C(59) atom. In the thirty-third H site, H(37) is bonded in a single-bond geometry to one C(63) atom. In the thirty-fourth H site, H(39) is bonded in a single-bond geometry to one C(65) atom. In the thirty-fifth H site, H(40) is bonded in a single-bond geometry to one C(68) atom. In the thirty-sixth H site, H(42,48,96) is bonded in a single-bond geometry to one C(70) atom. In the thirty-seventh H site, H(43,46,103) is bonded in a single-bond geometry to one C(73) atom. In the thirty-eighth H site, H(44) is bonded in a single-bond geometry to one C(74,169) atom. In the thirty-ninth H site, H(47,50,104,107) is bonded in a single-bond geometry to one C(79) atom. In the fortieth H site, H(49) is bonded in a single-bond geometry to one C(83) atom. In the forty-first H site, H(52) is bonded in a single-bond geometry to one C(88) atom. In the forty-second H site, H(53,89) is bonded in a single-bond geometry to one C(89) atom. In the forty-third H site, H(54) is bonded in a single-bond geometry to one C(90,150) atom. In the forty-fourth H site, H(55) is bonded in a single-bond geometry to one C(93) atom. In the forty-fifth H site, H(56,86) is bonded in a single-bond geometry to one C(94) atom. In the forty-sixth H site, H(57) is bonded in a single-bond geometry to one C(95,145) atom. In the forty-seventh H site, H(58) is bonded in a single-bond geometry to one C(98) atom. In the forty-eighth H site, H(60,72,75) is bonded in a single-bond geometry to one C(100,160) atom. In the forty-ninth H site, H(61) is bonded in a single-bond geometry to one C(103) atom. In the fiftieth H site, H(62) is bonded in a single-bond geometry to one C(104) atom. In the fifty-first H site, H(63) is bonded in a single-bond geometry to one C(105) atom. In the fifty-second H site, H(64) is bonded in a single-bond geometry to one C(108) atom. In the fifty-third H site, H(65) is bonded in a single-bond geometry to one C(109) atom. In the fifty-fourth H site, H(66,93) is bonded in a single-bond geometry to one C(110) atom. In the fifty-fifth H site, H(67) is bonded in a single-bond geometry to one C(113) atom. In the fifty-sixth H site, H(68) is bonded in a single-bond geometry to one C(114) atom. In the fifty-seventh H site, H(69,123) is bonded in a single-bond geometry to one C(115,140) atom. In the fifty-eighth H site, H(70) is bonded in a single-bond geometry to one C(118) atom. In the fifty-ninth H site, H(71,74) is bonded in a single-bond geometry to one C(119,124) atom. In the sixtieth H site, H(73) is bonded in a single-bond geometry to one C(123) atom. In the sixty-first H site, H(76) is bonded in a single-bond geometry to one C(128) atom. In the sixty-second H site, H(78) is bonded in a single-bond geometry to one C(130) atom. In the sixty-third H site, H(80) is bonded in a single-bond geometry to one C(134) atom. In the sixty-fourth H site, H(81) is bonded in a single-bond geometry to one C(135) atom. In the sixty-fifth H site, H(84) is bonded in a single-bond geometry to one C(115,140) atom. The H(84)-C(115,140) bond length is 1.08 Å. In the sixty-sixth H site, H(85) is bonded in a single-bond geometry to one C(143) atom. In the sixty-seventh H site, H(87) is bonded in a single-bond geometry to one C(95,145) atom. The H(87)-C(95,145) bond length is 1.07 Å. In the sixty-eighth H site, H(88) is bonded in a single-bond geometry to one C(148) atom. In the sixty-ninth H site, H(90) is bonded in a single-bond geometry to one C(90,150) atom. The H(90)-C(90,150) bond length is 1.08 Å. In the seventieth H site, H(91) is bonded in a single-bond geometry to one C(153) atom. In the seventy-first H site, H(92,116) is bonded in a single-bond geometry to one C(154) atom. In the seventy-second H site, H(94) is bonded in a single-bond geometry to one C(158) atom. In the seventy-third H site, H(97) is bonded in a single-bond geometry to one C(163) atom. In the seventy-fourth H site, H(98) is bonded in a single-bond geometry to one C(164) atom. In the seventy-fifth H site, H(100) is bonded in a single-bond geometry to one C(168) atom. In the seventy-sixth H site, H(106) is bonded in a single-bond geometry to one C(178) atom. In the seventy-seventh H site, H(108) is bonded in a single-bond geometry to one C(180) atom. In the seventy-eighth H site, H(109) is bonded in a single-bond geometry to one C(183) atom. In the seventy-ninth H site, H(113) is bonded in a single-bond geometry to one C(189) atom. In the eightieth H site, H(115) is bonded in a single-bond geometry to one C(193) atom. In the eighty-first H site, H(118) is bonded in a single-bond geometry to one C(198) atom. In the eighty-second H site, H(119,143) is bonded in a single-bond geometry to one C(199) atom. In the eighty-third H site, H(120,126) is bonded in a single-bond geometry to one C(200) atom. In the eighty-fourth H site, H(121) is bonded in a single-bond geometry to one C(203) atom. In the eighty-fifth H site, H(122) is bonded in a single-bond geometry to one C(204) atom. In the eighty-sixth H site, H(127) is bonded in a single-bond geometry to one C(213) atom. In the eighty-seventh H site, H(128) is bonded in a single-bond geometry to one C(24,214) atom. The H(128)-C(24,214) bond length is 1.08 Å. In the eighty-eighth H site, H(130) is bonded in a single-bond geometry to one C(218) atom. In the eighty-ninth H site, H(131) is bonded in a single-bond geometry to one C(39,219) atom. The H(131)-C(39,219) bond length is 1.09 Å. In the ninetieth H site, H(133) is bonded in a single-bond geometry to one C(223) atom. In the ninety-first H site, H(134) is bonded in a single-bond geometry to one C(224) atom. In the ninety-second H site, H(136) is bonded in a single-bond geometry to one C(228) atom. In the ninety-third H site, H(137) is bonded in a single-bond geometry to one C(14,229) atom. The H(137)-C(14,229) bond length is 1.08 Å. In the ninety-fourth H site, H(139) is bonded in a single-bond geometry to one C(233) atom. In the ninety-fifth H site, H(140) is bonded in a single-bond geometry to one C(234) atom. In the ninety-sixth H site, H(141) is bonded in a single-bond geometry to one C(235) atom. In the ninety-seventh H site, H(145) is bonded in a single-bond geometry to one C(241) atom. In the ninety-eighth H site, H(146) is bonded in a single-bond geometry to one C(248) atom. In the ninety-ninth H site, H(147) is bonded in a single-bond geometry to one C(255) atom. In the one hundredth H site, H(148,154) is bonded in a single-bond geometry to one C(262,311) atom. In the one hundred and first H site, H(149) is bonded in a single-bond geometry to one C(269) atom. In the one hundred and second H site, H(150,153,158) is bonded in a single-bond geometry to one C(276) atom. In the one hundred and third H site, H(151) is bonded in a single-bond geometry to one C(283) atom. In the one hundred and fourth H site, H(152) is bonded in a single-bond geometry to one C(290) atom. In the one hundred and fifth H site, H(155) is bonded in a single-bond geometry to one C(262,311) atom. The H(155)-C(262,311) bond length is 1.08 Å. In the one hundred and sixth H site, H(156,162) is bonded in a single-bond geometry to one C(318) atom. In the one hundred and seventh H site, H(157) is bonded in a single-bond geometry to one C(325) atom. In the one hundred and eighth H site, H(159) is bonded in a single-bond geometry to one C(339) atom. In the one hundred and ninth H site, H(160) is bonded in a single-bond geometry to one C(346) atom. In the one hundred and tenth H site, H(161) is bonded in a single-bond geometry to one C(353) atom. In the one hundred and eleventh H site, H(163,165) is bonded in a single-bond geometry to one C(367) atom. In the one hundred and twelfth H site, H(164) is bonded in a single-bond geometry to one C(374) atom. In the one hundred and thirteenth H site, H(166) is bonded in a single-bond geometry to one C(388) atom. In the one hundred and fourteenth H site, H(167) is bonded in a single-bond geometry to one C(395) atom. In the one hundred and fifteenth H site, H(168) is bonded in a single-bond geometry to one C(402) atom. In the one hundred and sixteenth H site, H(169,173,174,175,180,187,190,191) is bonded in a single-bond geometry to one C(409,420) atom. In the one hundred and seventeenth H site, H(170,184) is bonded in a single-bond geometry to one C(410) atom. In the one hundred and eighteenth H site, H(171,178) is bonded in a single-bond geometry to one C(411,428) atom. In the one hundred and nineteenth H site, H(172,176,179) is bonded in a single-bond geometry to one C(412) atom. In the one hundred and twentieth H site, H(177,181,182,185,186,188,189,192) is bonded in a single-bond geometry to one C(417) atom. In the one hundred and twenty-first H site, H(183) is bonded in a single-bond geometry to one C(423) atom. There are ninety-six 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 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(3) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(5) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(7) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(9) and one C(21) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(10) and one C(21) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(11) and one C(26) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(12) and one C(26) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Cu(13) and one C(31) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(14) and one C(31) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Cu(15) and one C(36) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Cu(16) and one C(36) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Cu(17) and one C(41) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Cu(18) and one C(41) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Cu(19) and one C(46) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Cu(20) and one C(46) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Cu(21) and one C(51) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Cu(22) and one C(51) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Cu(23) and one C(56) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Cu(24) and one C(56) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Cu(11) and one C(61) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Cu(12) and one C(61) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Cu(15) and one C(66) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Cu(16) and one C(66) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 120 degrees geometry to one Cu(9) and one C(71) atom. In the thirtieth O site, O(30) is bonded in a distorted bent 120 degrees geometry to one Cu(10) and one C(71) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 120 degrees geometry to one Cu(13) and one C(76) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Cu(14) and one C(76) atom. In the thirty-third O site, O(33) is bonded in a distorted bent 120 degrees geometry to one Cu(5) and one C(81) atom. In the thirty-fourth O site, O(34) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(81) atom. In the thirty-fifth O site, O(35) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(86) atom. In the thirty-sixth O site, O(36) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(86) atom. In the thirty-seventh O site, O(37) is bonded in a distorted bent 120 degrees geometry to one Cu(7) and one C(91,121) atom. In the thirty-eighth O site, O(38) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(91,121) atom. In the thirty-ninth O site, O(39) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(96) atom. In the fortieth O site, O(40) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(96) atom. In the forty-first O site, O(41) is bonded in a distorted bent 120 degrees geometry to one Cu(17) and one C(101) atom. In the forty-second O site, O(42) is bonded in a distorted bent 120 degrees geometry to one Cu(18) and one C(101) atom. In the forty-third O site, O(43) is bonded in a distorted bent 120 degrees geometry to one Cu(21) and one C(106) atom. In the forty-fourth O site, O(44) is bonded in a distorted bent 120 degrees geometry to one Cu(22) and one C(106) atom. In the forty-fifth O site, O(45) is bonded in a distorted bent 120 degrees geometry to one Cu(19) and one C(111) atom. In the forty-sixth O site, O(46) is bonded in a distorted bent 120 degrees geometry to one Cu(20) and one C(111) atom. In the forty-seventh O site, O(47) is bonded in a distorted bent 120 degrees geometry to one Cu(23) and one C(116) atom. In the forty-eighth O site, O(48) is bonded in a distorted bent 120 degrees geometry to one Cu(24) and one C(116) atom. In the forty-ninth O site, O(49) is bonded in a distorted bent 120 degrees geometry to one Cu(7) and one C(91,121) atom. The O(49)-C(91,121) bond length is 1.27 Å. In the fiftieth O site, O(50) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(91,121) atom. The O(50)-C(91,121) bond length is 1.28 Å. In the fifty-first O site, O(51) is bonded in a distorted bent 120 degrees geometry to one Cu(5) and one C(126) atom. In the fifty-second O site, O(52) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(126) atom. In the fifty-third O site, O(53) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(131) atom. In the fifty-fourth O site, O(54) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(131) atom. In the fifty-fifth O site, O(55) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(136) atom. In the fifty-sixth O site, O(56) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(136) atom. In the fifty-seventh O site, O(57) is bonded in a distorted bent 120 degrees geometry to one Cu(15) and one C(141) atom. In the fifty-eighth O site, O(58) is bonded in a distorted bent 120 degrees geometry to one Cu(16) and one C(141) atom. In the fifty-ninth O site, O(59) is bonded in a distorted bent 120 degrees geometry to one Cu(13) and one C(146) atom. In the sixtieth O site, O(60) is bonded in a distorted bent 120 degrees geometry to one Cu(14) and one C(146) atom. In the sixty-first O site, O(61) is bonded in a distorted bent 120 degrees geometry to one Cu(11) and one C(151) atom. In the sixty-second O site, O(62) is bonded in a distorted bent 120 degrees geometry to one Cu(12) and one C(151) atom. In the sixty-third O site, O(63) is bonded in a bent 120 degrees geometry to one Cu(9) and one C(156) atom. In the sixty-fourth O site, O(64) is bonded in a distorted bent 120 degrees geometry to one Cu(10) and one C(156) atom. In the sixty-fifth O site, O(65) is bonded in a distorted bent 120 degrees geometry to one Cu(23) and one C(161) atom. In the sixty-sixth O site, O(66) is bonded in a distorted bent 120 degrees geometry to one Cu(24) and one C(161) atom. In the sixty-seventh O site, O(67) is bonded in a bent 120 degrees geometry to one Cu(21) and one C(166) atom. In the sixty-eighth O site, O(68) is bonded in a distorted bent 120 degrees geometry to one Cu(22) and one C(166) atom. In the sixty-ninth O site, O(69) is bonded in a bent 120 degrees geometry to one Cu(19) and one C(171) atom. In the seventieth O site, O(70) is bonded in a distorted bent 120 degrees geometry to one Cu(20) and one C(171) atom. In the seventy-first O site, O(71) is bonded in a distorted bent 120 degrees geometry to one Cu(17) and one C(176) atom. In the seventy-second O site, O(72) is bonded in a distorted bent 120 degrees geometry to one Cu(18) and one C(176) atom. In the seventy-third O site, O(73) is bonded in a distorted bent 120 degrees geometry to one Cu(13) and one C(181) atom. In the seventy-fourth O site, O(74) is bonded in a distorted bent 120 degrees geometry to one Cu(14) and one C(181) atom. In the seventy-fifth O site, O(75) is bonded in a bent 120 degrees geometry to one Cu(9) and one C(186) atom. In the seventy-sixth O site, O(76) is bonded in a distorted bent 120 degrees geometry to one Cu(10) and one C(186) atom. In the seventy-seventh O site, O(77) is bonded in a distorted bent 120 degrees geometry to one Cu(15) and one C(191) atom. In the seventy-eighth O site, O(78) is bonded in a distorted bent 120 degrees geometry to one Cu(16) and one C(191) atom. In the seventy-ninth O site, O(79) is bonded in a distorted bent 120 degrees geometry to one Cu(11) and one C(196) atom. In the eightieth O site, O(80) is bonded in a distorted bent 120 degrees geometry to one Cu(12) and one C(196) atom. In the eighty-first O site, O(81) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(201) atom. In the eighty-second O site, O(82) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(201) atom. In the eighty-third O site, O(83) is bonded in a distorted bent 120 degrees geometry to one Cu(7) and one C(206) atom. In the eighty-fourth O site, O(84) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(206) atom. In the eighty-fifth O site, O(85) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(211) atom. In the eighty-sixth O site, O(86) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(211) atom. In the eighty-seventh O site, O(87) is bonded in a distorted bent 120 degrees geometry to one Cu(5) and one C(216) atom. In the eighty-eighth O site, O(88) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(216) atom. In the eighty-ninth O site, O(89) is bonded in a bent 120 degrees geometry to one Cu(23) and one C(221) atom. In the ninetieth O site, O(90) is bonded in a distorted bent 120 degrees geometry to one Cu(24) and one C(221) atom. In the ninety-first O site, O(91) is bonded in a bent 120 degrees geometry to one Cu(19) and one C(226) atom. In the ninety-second O site, O(92) is bonded in a distorted bent 120 degrees geometry to one Cu(20) and one C(226) atom. In the ninety-third O site, O(93) is bonded in a bent 120 degrees geometry to one Cu(21) and one C(231) atom. In the ninety-fourth O site, O(94) is bonded in a distorted bent 120 degrees geometry to one Cu(22) and one C(231) atom. In the ninety-fifth O site, O(95) is bonded in a distorted bent 120 degrees geometry to one Cu(17) and one C(236) atom. In the ninety-sixth O site, O(96) is bonded in a distorted bent 120 degrees geometry to one Cu(18) and one C(236) atom. Linkers: 8 [O]C(=O)c1cc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5cc(C([O])=O)cc(C([O])=O)c5)cc4)cc(-c4ccc(C#Cc5cc(C([O])=O)cc(C([O])=O)c5)cc4)c3)cc2)cc(C([O])=O)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 24.31 A, density 0.38 g/cm3, surface area 4307.27 m2/g, accessible volume 2.25 cm3/g
HOGJIX_clean	ZnC8NH3O4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(7) atom. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(3) bond length is 2.03 Å. The Zn(1)-O(5) bond length is 2.01 Å. The Zn(1)-O(7) bond length is 2.05 Å. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Zn(2)-O(2) bond length is 2.04 Å. The Zn(2)-O(4) bond length is 2.05 Å. The Zn(2)-O(6) bond length is 2.03 Å. The Zn(2)-O(8) bond length is 2.03 Å. In the third Zn site, Zn(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(9) atom. The Zn(3)-O(10) bond length is 2.05 Å. The Zn(3)-O(11) bond length is 2.01 Å. The Zn(3)-O(12) bond length is 2.08 Å. The Zn(3)-O(9) bond length is 2.00 Å. There are twenty-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 1.26 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 1.38 Å. The C(2)-C(4) 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(5), and one H(1) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(2) atom. The C(4)-C(7) bond length is 1.41 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(3), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.43 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 1.38 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(4), 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 bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 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 1.50 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.40 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 1.39 Å. The C(11)-H(4) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one N(2) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-N(2) bond length is 1.44 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(5) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(5) bond length is 0.95 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(16) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(16) bond length is 1.50 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(6) atom. The C(15)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(14), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.26 Å. The C(16)-O(9) bond length is 1.26 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(18), one O(7), and one O(8) atom. The C(17)-C(18) bond length is 1.48 Å. The C(17)-O(7) bond length is 1.26 Å. The C(17)-O(8) bond length is 1.27 Å. In the eighteenth 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 1.40 Å. The C(18)-C(23) bond length is 1.39 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(7) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-H(7) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one N(3) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(3) bond length is 1.42 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(8) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(8) bond length is 0.95 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 1.40 Å. The C(22)-C(24) 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(18), one C(22), and one H(9) atom. The C(23)-H(9) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(24)-O(11) bond length is 1.26 Å. The C(24)-O(12) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one C(5) and one N(1) atom. The N(1)-N(1) bond length is 1.22 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(12) and one N(2) atom. The N(2)-N(2) bond length is 1.20 Å. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one C(20) and one N(3) atom. The N(3)-N(3) bond length is 1.21 Å. There are nine 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(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. There are twelve 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 single-bond 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 Zn(1) 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(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(17) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Zn(2) and one C(17) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(16) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Zn(3) and one C(16) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Zn(3) and one C(24) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(24) atom. Linkers: 8 [O]C(=O)c1cc([N][N]c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 10.88 A, density 0.78 g/cm3, surface area 3564.10 m2/g, accessible volume 0.96 cm3/g
SIZJUH_clean	Na4Mo5C5NH6O22 crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(18), one O(19), one O(20), one O(3), and one O(8) atom to form a mixture of edge and corner-sharing NaO5 square pyramids. The Na(1)-O(18) bond length is 2.29 Å. The Na(1)-O(19) bond length is 2.33 Å. The Na(1)-O(20) bond length is 2.41 Å. The Na(1)-O(3) bond length is 2.41 Å. The Na(1)-O(8) bond length is 2.46 Å. In the second Na site, Na(2) is bonded to one O(13), one O(18), one O(19), one O(20), and one O(21) atom to form a mixture of edge and corner-sharing NaO5 square pyramids. The Na(2)-O(13) bond length is 2.45 Å. The Na(2)-O(18) bond length is 2.50 Å. The Na(2)-O(19) bond length is 2.29 Å. The Na(2)-O(20) bond length is 2.20 Å. The Na(2)-O(21) bond length is 2.44 Å. In the third Na site, Na(3) is bonded in a rectangular see-saw-like geometry to one O(21), one O(22), one O(5), and one O(9) atom. The Na(3)-O(21) bond length is 2.53 Å. The Na(3)-O(22) bond length is 2.29 Å. The Na(3)-O(5) bond length is 2.53 Å. The Na(3)-O(9) bond length is 2.48 Å. In the fourth Na site, Na(4) is bonded in a T-shaped geometry to one O(1), one O(15), and one O(22) atom. The Na(4)-O(1) bond length is 2.73 Å. The Na(4)-O(15) bond length is 2.58 Å. The Na(4)-O(22) bond length is 2.43 Å. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(6), and two equivalent O(7) atoms. The Mo(1)-O(10) bond length is 2.14 Å. The Mo(1)-O(2) bond length is 1.75 Å. The Mo(1)-O(3) bond length is 1.70 Å. The Mo(1)-O(6) bond length is 1.89 Å. There is one shorter (1.94 Å) and one longer (2.43 Å) Mo(1)-O(7) bond length. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(1), one O(11), one O(17), one O(4), and one O(8) atom. The Mo(2)-N(1) bond length is 2.37 Å. The Mo(2)-O(11) bond length is 2.11 Å. The Mo(2)-O(17) bond length is 2.17 Å. The Mo(2)-O(4) bond length is 1.81 Å. The Mo(2)-O(8) bond length is 1.69 Å. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(15), one O(2), and one O(7) atom. The Mo(3)-O(10) bond length is 1.89 Å. The Mo(3)-O(14) bond length is 1.94 Å. The Mo(3)-O(15) bond length is 1.72 Å. The Mo(3)-O(2) bond length is 2.34 Å. The Mo(3)-O(7) bond length is 2.24 Å. In the fourth Mo site, Mo(4) is bonded in a distorted square pyramidal geometry to one O(10), one O(12), one O(4), one O(5), and one O(6) atom. The Mo(4)-O(10) bond length is 2.18 Å. The Mo(4)-O(12) bond length is 1.93 Å. The Mo(4)-O(4) bond length is 1.98 Å. The Mo(4)-O(5) bond length is 1.71 Å. The Mo(4)-O(6) bond length is 2.24 Å. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(14), one O(6), one O(7), and one O(9) atom. The Mo(5)-O(12) bond length is 1.93 Å. The Mo(5)-O(13) bond length is 1.70 Å. The Mo(5)-O(14) bond length is 1.94 Å. The Mo(5)-O(6) bond length is 2.29 Å. The Mo(5)-O(7) bond length is 2.22 Å. The Mo(5)-O(9) bond length is 1.72 Å. There are five 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(17) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(17) bond length is 1.28 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 1.50 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(11) and one O(16) atom. The C(4)-O(11) bond length is 1.30 Å. The C(4)-O(16) bond length is 1.22 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(5,6) atoms. The C(5)-N(1) bond length is 1.49 Å. Both C(5)-H(5,6) bond lengths are 0.97 Å. N(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one C(2), one C(3), and one C(5) atom. 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(5,6) is bonded in a single-bond geometry to one C(5) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(4) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the third O site, O(3) is bonded in a linear geometry to one Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Na(3) and one Mo(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(4), and one Mo(5) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(5), and two equivalent Mo(1) atoms. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Na(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one Mo(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Mo(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one C(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(5) atom. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Na(2) and one Mo(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Na(4) and one Mo(3) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one C(1) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Na(1) and one Na(2) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Na(2) and one Na(3) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Na(3) and one Na(4) atom. Linkers: 4 [O]C(=O)CN(CCN(CC([O])=O)CC([O])=O)CC([O])=O. Metal clusters: 32 [Na] ,40 [Mo]. The MOF has largest included sphere 6.42 A, density 1.69 g/cm3, surface area 2765.45 m2/g, accessible volume 0.26 cm3/g
XALPUY_clean	Ag3C22H18(N3S2)2(CH)6 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules inside a Ag3C22H18(N3S2)2 framework. In the Ag3C22H18(N3S2)2 framework, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one S(1), and one S(2) atom. The Ag(1)-N(1) bond length is 2.58 Å. The Ag(1)-N(2) bond length is 2.27 Å. The Ag(1)-S(1) bond length is 2.79 Å. The Ag(1)-S(2) bond length is 2.60 Å. In the second Ag site, Ag(2) is bonded in a distorted linear geometry to two equivalent N(3) and two equivalent S(1) atoms. Both Ag(2)-N(3) bond lengths are 2.21 Å. Both Ag(2)-S(1) bond lengths are 3.09 Å. There are eleven 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 N(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-N(1) bond length is 1.33 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(9), and one N(1) atom. The C(2)-C(9) bond length is 1.52 Å. The C(2)-N(1) bond length is 1.33 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(1); two equivalent H(1,2); and one S(1) atom. Both C(3)-H(1,2) bond lengths are 0.98 Å. The C(3)-S(1) bond length is 1.80 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(2), and one S(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-N(2) bond length is 1.34 Å. The C(4)-S(1) bond length is 1.77 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.94 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(7)-C(8) bond length is 1.35 Å. The C(7)-H(5) bond length is 0.94 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(2), and one H(6) atom. The C(8)-N(2) bond length is 1.35 Å. The C(8)-H(6) bond length is 0.94 Å. In the eighth C site, C(9) is bonded in a water-like geometry to one C(2); two equivalent H(7,8); and one S(2) atom. Both C(9)-H(7,8) bond lengths are 0.98 Å. The C(9)-S(2) bond length is 1.80 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(10)-N(3) bond length is 1.35 Å. The C(10)-H(9) bond length is 0.94 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-H(12) bond length is 0.94 Å. In the eleventh C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one N(3), and one S(2) atom. The C(14)-N(3) bond length is 1.34 Å. The C(14)-S(2) bond length is 1.77 Å. There are three 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 C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(4), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(10), and one C(14) atom. There are seven inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(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(7,8) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(12) 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 4-coordinate geometry to one Ag(1), one Ag(2), one C(3), and one C(4) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one C(14), and one C(9) atom. Linkers: 1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH2][S].[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])S[CH]/[C]=N/[C][CH][S].[CH]C([N])=S.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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])[Ag].[C]N([C])[Ag].[C]N=[C].[C]S[Ag@]([N])([S])N([C])/[C]=[C]\[N].[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].[C][S].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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][Ag].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S] ,1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH2].[CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C][N].[CH][C]=[CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]#[C].[C]#[C].[C]/N=[C]/C[S].[C]=[CH].[C]=[CH].[C]N([Ag])[C][S].[C]N([C])[Ag].[C]N([C])[Ag].[C]N=[CH].[C]N=[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][Ag].[C][S].[C][S].[C][S].[C][S].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S] ,1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[CH].[CH]=[CH].[CH]C([N])=S.[CH]S[Ag].[CH]S[Ag][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]S[Ag][N][C]SC[C][N][Ag](N([C])[C]=[CH])[S]([C])[CH2].[C]S[C][N].[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].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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][Ag].[N][C]C[S].[N][C][CH][S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S] ,1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH2][S].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[CH].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]/[CH][S]([C][N])[Ag]/N=C/[CH].[C]N([CH])[Ag].[C]S[Ag][N][C]CS[Ag][S].[C][C]N1[Ag]S[CH]/C1=C(/[N])[CH][S].[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].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]. Metal clusters: 4 [Ag]. The MOF has largest included sphere 3.93 A, density 1.72 g/cm3, surface area 3514.67 m2/g, accessible volume 0.23 cm3/g
QAGCIN_clean	CuH8(C2N)4 is alpha Po structured and crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of four CuH8(C2N)4 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.04 Å. Both Cu(1)-N(2) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second 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 1.31 Å. The C(4)-H(4) bond length is 0.93 Å. In the third 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 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the fourth 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 1.31 Å. The C(3)-H(3) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(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: 8 c1cnccn1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.02 A, density 1.16 g/cm3, surface area 4393.33 m2/g, accessible volume 0.46 cm3/g
LACNUB_clean	CuC23H9O4(CH)4 crystallizes in the monoclinic C2/c space group. The structure consists of ninety-six 02329_fluka molecules inside a CuC23H9O4 framework. In the CuC23H9O4 framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(6), and one O(7) atom. The Cu(1)-O(11) bond length is 1.96 Å. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(6) bond length is 1.96 Å. The Cu(1)-O(7) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(3), and one O(4) atom. The Cu(2)-O(1) bond length is 1.98 Å. The Cu(2)-O(12) bond length is 1.95 Å. The Cu(2)-O(3) bond length is 1.93 Å. The Cu(2)-O(4) bond length is 2.00 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(5), one O(8), and one O(9) atom. The Cu(3)-O(10) bond length is 1.94 Å. The Cu(3)-O(5) bond length is 1.98 Å. The Cu(3)-O(8) bond length is 1.96 Å. The Cu(3)-O(9) bond length is 1.96 Å. There are sixty-nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(13), one O(8), and one O(9) atom. The C(1)-C(13) bond length is 1.49 Å. The C(1)-O(8) bond length is 1.20 Å. The C(1)-O(9) bond length is 1.30 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(11), and one O(12) atom. The C(2)-C(27) bond length is 1.51 Å. The C(2)-O(11) bond length is 1.28 Å. The C(2)-O(12) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(28), one C(31), and one C(42) atom. The C(3)-C(28) bond length is 1.39 Å. The C(3)-C(31) bond length is 1.45 Å. The C(3)-C(42) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a linear geometry to one C(10) and one C(16) atom. The C(4)-C(10) bond length is 1.41 Å. The C(4)-C(16) bond length is 1.20 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(19), and one C(5) atom. The C(6)-C(12) bond length is 1.38 Å. The C(6)-C(19) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(18), and one C(26) atom. The C(7)-C(11) bond length is 1.37 Å. The C(7)-C(18) bond length is 1.50 Å. The C(7)-C(26) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(4), and one O(7) atom. The C(8)-C(29) bond length is 1.57 Å. The C(8)-O(4) bond length is 1.20 Å. The C(8)-O(7) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(17), one C(25), and one C(41) atom. The C(9)-C(17) bond length is 1.36 Å. The C(9)-C(25) bond length is 1.45 Å. The C(9)-C(41) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(32), one C(39), and one C(4) atom. The C(10)-C(32) bond length is 1.43 Å. The C(10)-C(39) bond length is 1.41 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(13), one C(7), and one H(1) atom. The C(11)-C(13) bond length is 1.39 Å. The C(11)-H(1) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(29), one C(6), and one H(2) atom. The C(12)-C(29) bond length is 1.34 Å. The C(12)-H(2) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(21) atom. The C(13)-C(21) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(22), one C(51), and one H(3) atom. The C(14)-C(22) bond length is 1.41 Å. The C(14)-C(51) bond length is 1.40 Å. The C(14)-H(3) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(10), and one O(5) atom. The C(15)-C(22) bond length is 1.46 Å. The C(15)-O(10) bond length is 1.26 Å. The C(15)-O(5) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a linear geometry to one C(4) and one C(44) atom. The C(16)-C(44) bond length is 1.45 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(41), one C(56), and one C(9) atom. The C(17)-C(41) bond length is 1.36 Å. The C(17)-C(56) bond length is 1.56 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(6) atom. The C(18)-O(3) bond length is 1.25 Å. The C(18)-O(6) bond length is 1.26 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(30), one C(6), and one H(4) atom. The C(19)-C(30) bond length is 1.39 Å. The C(19)-H(4) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(29), one C(30), and one H(5) atom. The C(20)-C(29) bond length is 1.39 Å. The C(20)-C(30) bond length is 1.38 Å. The C(20)-H(5) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(13), one C(44), and one H(6) atom. The C(21)-C(44) bond length is 1.39 Å. The C(21)-H(6) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(24) atom. The C(22)-C(24) bond length is 1.42 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(38), one C(45), and one C(61) atom. The C(23)-C(38) bond length is 1.36 Å. The C(23)-C(45) bond length is 1.55 Å. The C(23)-C(61) bond length is 1.43 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(22), one C(27), and one H(7) atom. The C(24)-C(27) bond length is 1.38 Å. The C(24)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a linear geometry to one C(35) and one C(9) atom. The C(25)-C(35) bond length is 1.19 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(44), one C(7), and one H(8) atom. The C(26)-C(44) bond length is 1.40 Å. The C(26)-H(8) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(2), one C(24), and one C(34) atom. The C(27)-C(34) bond length is 1.40 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(3), one C(42), and one C(55) atom. The C(28)-C(42) bond length is 1.41 Å. The C(28)-C(55) bond length is 1.55 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(12), one C(20), and one C(8) atom. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(35) atom. The C(30)-C(35) bond length is 1.44 Å. In the thirty-first C site, C(31) is bonded in a linear geometry to one C(3) and one C(52) atom. The C(31)-C(52) bond length is 1.18 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(10), one C(39), and one C(45) atom. The C(32)-C(39) bond length is 1.31 Å. The C(32)-C(45) bond length is 1.54 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(36), one C(56), and one C(60) atom. The C(33)-C(36) bond length is 1.37 Å. The C(33)-C(56) bond length is 1.56 Å. The C(33)-C(60) bond length is 1.37 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(27), one C(51), and one H(9) atom. The C(34)-C(51) bond length is 1.38 Å. The C(34)-H(9) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a linear geometry to one C(25) and one C(30) atom. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(65) atom. The C(36)-C(37) bond length is 1.34 Å. The C(36)-C(65) bond length is 1.54 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(10) atom. The C(37)-H(10) bond length is 0.93 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(23), one C(58), and one C(59) atom. The C(38)-C(58) bond length is 1.55 Å. The C(38)-C(59) bond length is 1.40 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(10), one C(32), and one C(58) atom. The C(39)-C(58) bond length is 1.55 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(47), one C(58), and one C(63) atom. The C(40)-C(47) bond length is 1.32 Å. The C(40)-C(58) bond length is 1.54 Å. The C(40)-C(63) bond length is 1.35 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(17), one C(65), and one C(9) atom. The C(41)-C(65) bond length is 1.56 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(28), one C(3), and one C(69) atom. The C(42)-C(69) bond length is 1.51 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(66) and one H(11) atom. The C(43)-C(66) bond length is 1.39 Å. The C(43)-H(11) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(26) atom. In the forty-fifth C site, C(45) is bonded in a single-bond geometry to one C(23), one C(32), one C(63), and one H(12) atom. The C(45)-C(63) bond length is 1.54 Å. The C(45)-H(12) bond length is 0.98 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one C(48), one C(49), and one C(55) atom. The C(46)-C(48) bond length is 1.43 Å. The C(46)-C(49) bond length is 1.45 Å. The C(46)-C(55) bond length is 1.50 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(40) and one H(13) atom. The C(47)-H(13) bond length is 0.93 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one C(46), one C(67), and one C(69) atom. The C(48)-C(67) bond length is 1.29 Å. The C(48)-C(69) bond length is 1.59 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(46) and one H(14) atom. The C(49)-H(14) bond length is 0.93 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(53) and one H(15) atom. The C(50)-C(53) bond length is 1.44 Å. The C(50)-H(15) bond length is 0.93 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(14), one C(34), and one C(52) atom. The C(51)-C(52) bond length is 1.41 Å. In the fifty-second C site, C(52) is bonded in a linear geometry to one C(31) and one C(51) atom. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one C(50), one C(57), and one C(69) atom. The C(53)-C(57) bond length is 1.41 Å. The C(53)-C(69) bond length is 1.50 Å. In the fifty-fourth C site, C(54) is bonded in a trigonal planar geometry to one C(56), one C(62), and one C(66) atom. The C(54)-C(56) bond length is 1.51 Å. The C(54)-C(62) bond length is 1.40 Å. The C(54)-C(66) bond length is 1.43 Å. In the fifty-fifth C site, C(55) is bonded in a single-bond geometry to one C(28), one C(46), one C(57), and one H(16) atom. The C(55)-C(57) bond length is 1.49 Å. The C(55)-H(16) bond length is 0.98 Å. In the fifty-sixth C site, C(56) is bonded in a single-bond geometry to one C(17), one C(33), one C(54), and one H(17) atom. The C(56)-H(17) bond length is 0.98 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(53), one C(55), and one C(76) atom. The C(57)-C(76) bond length is 1.38 Å. In the fifty-eighth C site, C(58) is bonded in a single-bond geometry to one C(38), one C(39), one C(40), and one H(18) atom. The C(58)-H(18) bond length is 0.98 Å. In the fifty-ninth C site, C(59) is bonded in a distorted single-bond geometry to one C(38) and one H(19) atom. The C(59)-H(19) bond length is 0.93 Å. In the sixtieth C site, C(60) is bonded in a distorted single-bond geometry to one C(33) and one H(20) atom. The C(60)-H(20) bond length is 0.93 Å. In the sixty-first C site, C(61) is bonded in a distorted single-bond geometry to one C(23) and one H(21) atom. The C(61)-H(21) bond length is 0.93 Å. In the sixty-second C site, C(62) is bonded in a distorted single-bond geometry to one C(54) and one H(22) atom. The C(62)-H(22) bond length is 0.93 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(40), one C(45), and one C(64) atom. The C(63)-C(64) bond length is 1.36 Å. In the sixty-fourth C site, C(64) is bonded in a distorted single-bond geometry to one C(63) and one H(23) atom. The C(64)-H(23) bond length is 0.93 Å. In the sixty-fifth C site, C(65) is bonded in a distorted single-bond geometry to one C(36), one C(41), one C(66), and one H(24) atom. The C(65)-C(66) bond length is 1.44 Å. The C(65)-H(24) bond length is 0.98 Å. In the sixty-sixth C site, C(66) is bonded in a trigonal planar geometry to one C(43), one C(54), and one C(65) atom. In the sixty-seventh C site, C(67) is bonded in a distorted single-bond geometry to one C(48) and one H(25) atom. The C(67)-H(25) bond length is 0.93 Å. In the sixty-eighth C site, C(69) is bonded in a single-bond geometry to one C(42), one C(48), one C(53), and one H(27) atom. The C(69)-H(27) bond length is 0.98 Å. In the sixty-ninth C site, C(76) is bonded in a distorted single-bond geometry to one C(57) and one H(34) atom. The C(76)-H(34) bond length is 0.93 Å. There are twenty-seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(34) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(37) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(43) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(45) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(47) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(49) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(50) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(55) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(56) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(58) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(59) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(60) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(61) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(62) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(64) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(65) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(67) atom. In the twenty-sixth H site, H(27) is bonded in a single-bond geometry to one C(69) atom. In the twenty-seventh H site, H(34) is bonded in a single-bond geometry to one C(76) atom. There are twelve 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(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(18) 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 bent 120 degrees geometry to one Cu(3) and one C(15) 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(1) and one C(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(15) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(2) atom. Linkers: 12 [O]C(=O)c1cc(C#Cc2c3c(c(C#Cc4cc(C([O])=O)cc(C([O])=O)c4)c4c2[C@H]2c5ccccc5[C@@H]4c4ccccc42)[C@H]2c4ccccc4[C@@H]3c3ccccc32)cc(C([O])=O)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.93 A, density 0.86 g/cm3, surface area 4488.03 m2/g, accessible volume 0.66 cm3/g
IMACND_clean	NdC4NO4 crystallizes in the orthorhombic P2_12_12_1 space group. Nd(1) is bonded in a 6-coordinate geometry to one N(1), one O(2), one O(3), one O(4), and two equivalent O(1) atoms. The Nd(1)-N(1) bond length is 2.66 Å. The Nd(1)-O(2) bond length is 2.49 Å. The Nd(1)-O(3) bond length is 2.39 Å. The Nd(1)-O(4) bond length is 2.47 Å. There is one shorter (2.52 Å) and one longer (2.78 Å) Nd(1)-O(1) bond length. 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 1.53 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1) and one N(1) atom. The C(2)-N(1) bond length is 1.53 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.44 Å. The C(3)-N(1) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.28 Å. The C(4)-O(4) bond length is 1.29 Å. N(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one C(2), and one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Nd(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nd(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. Linkers: 4 [O]C(=O)[C][N][C]C([O])=O. Metal clusters: 4 [Nd]. RCSR code: ths. The MOF has largest included sphere 4.33 A, density 1.80 g/cm3, surface area 2784.03 m2/g, accessible volume 0.30 cm3/g
XAFFAN_clean	ZnH8(C3O)4C8NH4 is Indium-derived structured and crystallizes in the orthorhombic Imma 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(9), one O(1), and one O(2) atom. The C(1)-C(9) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(9), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(9) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(9), and one H(4) atom. The C(5)-C(9) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) 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(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(5) atom. In the fourth H site, H(3) 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 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: 2 [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: lvt. The MOF has largest included sphere 14.91 A, density 0.37 g/cm3, surface area 4506.88 m2/g, accessible volume 2.22 cm3/g
POKSAL_clean	Yb2CuC24H8(NO2)8 crystallizes in the monoclinic P2_1/c space group. Yb(1) is bonded in a 6-coordinate geometry to one N(2), one N(4), one O(1), one O(2), one O(3), and one O(5) atom. The Yb(1)-N(2) bond length is 2.65 Å. The Yb(1)-N(4) bond length is 2.60 Å. The Yb(1)-O(1) bond length is 2.34 Å. The Yb(1)-O(2) bond length is 2.20 Å. The Yb(1)-O(3) bond length is 2.29 Å. The Yb(1)-O(5) bond length is 2.25 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(3), two equivalent O(6), and two equivalent O(8) atoms. Both Cu(1)-N(3) bond lengths are 1.99 Å. Both Cu(1)-O(6) bond lengths are 2.46 Å. Both Cu(1)-O(8) bond lengths are 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(2) atom. The C(1)-N(3) bond length is 1.33 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(10), one C(5), and one N(3) atom. The C(2)-C(10) bond length is 1.49 Å. The C(2)-C(5) bond length is 1.39 Å. The C(2)-N(3) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(1) atom. The C(3)-N(4) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(4), and one O(5) atom. The C(4)-C(8) bond length is 1.52 Å. The C(4)-O(4) bond length is 1.22 Å. The C(4)-O(5) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(2), one C(7), and one N(1) atom. The C(5)-C(7) bond length is 1.51 Å. The C(5)-N(1) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(6)-N(1) 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 bent 120 degrees geometry to one C(5), one O(2), and one O(6) atom. The C(7)-O(2) bond length is 1.28 Å. The C(7)-O(6) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one N(4) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(4) bond length is 1.34 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one N(2) atom. The C(9)-C(12) bond length is 1.51 Å. The C(9)-N(2) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.22 Å. The C(10)-O(8) bond length is 1.28 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(3) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(3) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(3) bond length is 1.26 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Yb(1), one C(11), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one Yb(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(3) 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(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) 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 Yb(1) and one C(12) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Yb(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Yb(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(1) and one C(7) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(10) atom. Linkers: 8 [O]C(=O)c1nccnc1C([O])=O. Metal clusters: 4 [Yb] ,2 [Cu]. The MOF has largest included sphere 5.17 A, density 2.04 g/cm3, surface area 2750.80 m2/g, accessible volume 0.16 cm3/g
TIFDOB_clean	MnC19H23(NO3)2MnC18H22(NO3)2C13H8(CH)3(CF3)6CF2 is Indium-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, eight difluoromethane molecules, forty-eight trifluoromethane molecules, eight C13H8 clusters, eight MnC18H22(NO3)2 clusters, and eight MnC19H23(NO3)2 clusters. In each C13H8 cluster, there are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(12), one C(2), one C(22), and one C(32) atom. The C(1)-C(12) bond length is 1.54 Å. The C(1)-C(2) bond length is 1.54 Å. The C(1)-C(22) bond length is 1.55 Å. The C(1)-C(32) bond length is 1.56 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 1.41 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(12) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-C(17) bond length is 1.39 Å. In the sixth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(14) atom. The C(13)-H(14) bond length is 0.93 Å. In the seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(12) and one H(17) atom. The C(17)-H(17) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a trigonal planar geometry to one C(1), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(27) bond length is 1.42 Å. In the ninth C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(27) atom. The C(23)-H(27) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a distorted single-bond geometry to one C(22) and one H(30) atom. The C(27)-H(30) bond length is 0.93 Å. In the eleventh C site, C(32) is bonded in a trigonal planar geometry to one C(1), one C(33), and one C(37) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-C(37) bond length is 1.39 Å. In the twelfth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(40) atom. The C(33)-H(40) bond length is 0.93 Å. In the thirteenth C site, C(37) is bonded in a distorted single-bond geometry to one C(32) and one H(43) atom. The C(37)-H(43) bond length is 0.93 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(27) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(30) is bonded in a single-bond geometry to one C(27) atom. In the seventh H site, H(40) is bonded in a single-bond geometry to one C(33) atom. In the eighth H site, H(43) is bonded in a single-bond geometry to one C(37) atom. In each MnC18H22(NO3)2 cluster, Mn(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 Mn(2)-O(10) bond length is 2.12 Å. The Mn(2)-O(11) bond length is 2.14 Å. The Mn(2)-O(12) bond length is 2.13 Å. The Mn(2)-O(2) bond length is 2.10 Å. The Mn(2)-O(4) bond length is 2.10 Å. The Mn(2)-O(9) bond length is 2.11 Å. There are eighteen inequivalent C sites. In the first C site, C(52) is bonded in a single-bond geometry to one O(9) atom. The C(52)-O(9) bond length is 1.23 Å. In the second C site, C(54) is bonded in a distorted single-bond geometry to one O(10) atom. The C(54)-O(10) bond length is 1.22 Å. In the third C site, C(57) is bonded in a distorted single-bond geometry to one O(11) atom. The C(57)-O(11) bond length is 1.27 Å. In the fourth C site, C(59) is bonded in a distorted single-bond geometry to one O(12) atom. The C(59)-O(12) bond length is 1.26 Å. In the fifth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(15) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(15) bond length is 0.93 Å. In the sixth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one N(2) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-N(2) bond length is 1.40 Å. In the seventh C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(16) atom. The C(16)-H(16) bond length is 0.93 Å. In the eighth C site, C(18) is bonded in a distorted tetrahedral geometry to one C(19), one C(20), one C(21), and one N(2) atom. The C(18)-C(19) bond length is 1.55 Å. The C(18)-C(20) bond length is 1.55 Å. The C(18)-C(21) bond length is 1.55 Å. The C(18)-N(2) bond length is 1.53 Å. In the ninth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(18) and three equivalent H(18,19,20,23) atoms. All C(19)-H(18,19,20,23) bond lengths are 0.96 Å. In the tenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(18); one H(18,19,20,23); and two equivalent H(21,22) atoms. The C(20)-H(18,19,20,23) bond length is 0.96 Å. Both C(20)-H(21,22) bond lengths are 0.96 Å. In the eleventh C site, C(21) is bonded in a trigonal non-coplanar geometry to one C(18); one H(24); and two equivalent H(25,26) atoms. The C(21)-H(24) bond length is 0.96 Å. Both C(21)-H(25,26) bond lengths are 0.96 Å. In the twelfth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(41) atom. The C(34)-C(35) bond length is 1.41 Å. The C(34)-H(41) bond length is 0.93 Å. In the thirteenth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one C(36), and one N(4) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-N(4) bond length is 1.44 Å. In the fourteenth C site, C(36) is bonded in a single-bond geometry to one C(35) and one H(42) atom. The C(36)-H(42) bond length is 0.93 Å. In the fifteenth C site, C(38) is bonded in a distorted tetrahedral geometry to one C(39), one C(40), one C(41), and one N(4) atom. The C(38)-C(39) bond length is 1.52 Å. The C(38)-C(40) bond length is 1.53 Å. The C(38)-C(41) bond length is 1.48 Å. The C(38)-N(4) bond length is 1.53 Å. In the sixteenth C site, C(39) is bonded in a trigonal non-coplanar geometry to one C(38), one H(44), one H(45), and one H(46) atom. The C(39)-H(44) bond length is 0.96 Å. The C(39)-H(45) bond length is 0.96 Å. The C(39)-H(46) bond length is 0.96 Å. In the seventeenth C site, C(40) is bonded in a trigonal non-coplanar geometry to one C(38) and three equivalent H(47,48,49,50,52) atoms. All C(40)-H(47,48,49,50,52) bond lengths are 0.96 Å. In the eighteenth C site, C(41) is bonded in a trigonal non-coplanar geometry to one C(38); one H(51); and two equivalent H(47,48,49,50,52) atoms. The C(41)-H(51) bond length is 0.96 Å. Both C(41)-H(47,48,49,50,52) bond lengths are 0.96 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(15), one C(18), and one O(2) atom. The N(2)-O(2) bond length is 1.29 Å. In the second N site, N(4) is bonded in a trigonal planar geometry to one C(35), one C(38), and one O(4) atom. The N(4)-O(4) bond length is 1.29 Å. There are thirteen inequivalent H sites. In the first H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the third H site, H(18,19,20,23) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(21,22) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(24) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(25,26) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(41) is bonded in a single-bond geometry to one C(34) atom. In the eighth H site, H(42) is bonded in a single-bond geometry to one C(36) atom. In the ninth H site, H(44) is bonded in a single-bond geometry to one C(39) atom. In the tenth H site, H(45) is bonded in a single-bond geometry to one C(39) atom. In the eleventh H site, H(46) is bonded in a single-bond geometry to one C(39) atom. In the twelfth H site, H(47,48,49,50,52) is bonded in a single-bond geometry to one C(40) atom. In the thirteenth H site, H(51) is bonded in a single-bond geometry to one C(41) atom. There are six inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one N(2) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one N(4) atom. In the third O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(52) atom. In the fourth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(54) atom. In the fifth O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(57) atom. In the sixth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(59) atom. In each MnC19H23(NO3)2 cluster, Mn(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 Mn(1)-O(1) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.10 Å. The Mn(1)-O(5) bond length is 2.13 Å. The Mn(1)-O(6) bond length is 2.13 Å. The Mn(1)-O(7) bond length is 2.16 Å. The Mn(1)-O(8) bond length is 2.15 Å. There are nineteen inequivalent C sites. In the first C site, C(49) is bonded in a distorted single-bond geometry to one O(8) atom. The C(49)-O(8) bond length is 1.22 Å. In the second C site, C(4) is bonded in a single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the third C site, C(8) is bonded in a distorted tetrahedral geometry to one C(10), one C(11), one C(9), and one N(1) atom. The C(8)-C(10) bond length is 1.58 Å. The C(8)-C(11) bond length is 1.57 Å. The C(8)-C(9) bond length is 1.50 Å. The C(8)-N(1) bond length is 1.51 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-N(1) bond length is 1.45 Å. In the fifth 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 sixth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(8); one H(5); and two equivalent H(6,7) atoms. The C(9)-H(5) bond length is 0.96 Å. Both C(9)-H(6,7) bond lengths are 0.96 Å. In the seventh C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(8); one H(10); one H(8); and one H(9,11,13) atom. The C(10)-H(10) bond length is 0.96 Å. The C(10)-H(8) bond length is 0.96 Å. The C(10)-H(9,11,13) bond length is 0.96 Å. In the eighth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(8); one H(12); and two equivalent H(9,11,13) atoms. The C(11)-H(12) bond length is 0.96 Å. Both C(11)-H(9,11,13) bond lengths are 0.96 Å. In the ninth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(28) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(28) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one N(3) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-N(3) bond length is 1.41 Å. In the eleventh C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(29) atom. The C(26)-H(29) bond length is 0.93 Å. In the twelfth C site, C(28) is bonded in a distorted tetrahedral geometry to one C(29), one C(30), one C(31), and one N(3) atom. The C(28)-C(29) bond length is 1.57 Å. The C(28)-C(30) bond length is 1.53 Å. The C(28)-C(31) bond length is 1.55 Å. The C(28)-N(3) bond length is 1.56 Å. In the thirteenth C site, C(29) is bonded in a trigonal non-coplanar geometry to one C(28); one H(33,36); and two equivalent H(31,32,37,38,39) atoms. The C(29)-H(33,36) bond length is 0.96 Å. Both C(29)-H(31,32,37,38,39) bond lengths are 0.96 Å. In the fourteenth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(28); one H(33,36); and two equivalent H(34,35) atoms. The C(30)-H(33,36) bond length is 0.96 Å. Both C(30)-H(34,35) bond lengths are 0.96 Å. In the fifteenth C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(28) and three equivalent H(31,32,37,38,39) atoms. All C(31)-H(31,32,37,38,39) bond lengths are 0.96 Å. In the sixteenth C site, C(43) is bonded in a distorted single-bond geometry to one O(5) atom. The C(43)-O(5) bond length is 1.27 Å. In the seventeenth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(53) atom. The C(44)-C(45) bond length is 1.36 Å. The C(44)-H(53) bond length is 0.93 Å. In the eighteenth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one O(6) atom. The C(45)-O(6) bond length is 1.26 Å. In the nineteenth C site, C(47) is bonded in a distorted single-bond geometry to one O(7) atom. The C(47)-O(7) bond length is 1.28 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one C(8), and one O(1) atom. The N(1)-O(1) bond length is 1.30 Å. In the second N site, N(3) is bonded in a trigonal planar geometry to one C(25), one C(28), and one O(3) atom. The N(3)-O(3) bond length is 1.29 Å. There are fourteen 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(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6,7) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(9,11,13) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(28) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(29) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(31,32,37,38,39) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(33,36) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(34,35) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(53) is bonded in a single-bond geometry to one C(44) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one N(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one N(3) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(43) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(45) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(47) atom. In the sixth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(49) atom. Linkers: 8 CC(C)(C)N([O])c1ccc(C(c2ccc(N([O])C(C)(C)C)cc2)(c2ccc(N([O])C(C)(C)C)cc2)c2ccc(N([O])C(C)(C)C)cc2)cc1. Metal clusters: 16 [Mn]. The MOF has largest included sphere 5.93 A, density 1.20 g/cm3, surface area 4760.59 m2/g, accessible volume 0.38 cm3/g
VITYOO_clean	NdH6(C2O)8 crystallizes in the monoclinic C2/c space group. Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Nd(1)-O(1) bond length is 2.44 Å. The Nd(1)-O(2) bond length is 2.55 Å. The Nd(1)-O(3) bond length is 2.47 Å. The Nd(1)-O(4) bond length is 2.49 Å. The Nd(1)-O(6) bond length is 2.44 Å. There is one shorter (2.41 Å) and one longer (2.73 Å) Nd(1)-O(5) bond length. 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(3), one O(1), and one O(6) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.26 Å. The C(2)-O(3) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(9), and one H(1) atom. The C(5)-C(9) bond length is 1.41 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(10), one C(3), and one H(2) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(11), one C(4), and one H(3) atom. The C(7)-C(11) bond length is 1.40 Å. 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(12), one C(4), and one H(4) atom. The C(8)-C(12) 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 trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(9)-C(13) bond length is 1.49 Å. The C(9)-C(9) bond length is 1.70 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(6) atom. The C(10)-C(13) bond length is 1.40 Å. The C(10)-C(14) bond length is 1.51 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(7) atom. The C(11)-C(11) bond length is 1.48 Å. The C(11)-C(15) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(8) atom. The C(12)-C(15) bond length is 1.39 Å. The C(12)-C(16) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 2-coordinate geometry to one C(10), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.17 Å. The C(14)-O(8) bond length is 1.19 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(11), one C(12), 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 bent 120 degrees geometry to one C(12), one O(4), and one O(5) atom. The C(16)-O(4) bond length is 1.25 Å. The C(16)-O(5) 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(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(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(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Nd(1) and one C(16) atom. In the fifth O site, O(7) is bonded in a single-bond geometry to one C(14) atom. In the sixth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Nd(1) and one C(16) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(14) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 4 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. The MOF has largest included sphere 8.77 A, density 1.08 g/cm3, surface area 3359.45 m2/g, accessible volume 0.60 cm3/g
DANVAQ_clean	LaC6NH2O4CH crystallizes in the cubic Pa-3 space group. The structure consists of twenty-four 02329_fluka molecules inside a LaC6NH2O4 framework. In the LaC6NH2O4 framework, La(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The La(1)-N(1) bond length is 2.59 Å. The La(1)-O(1) bond length is 2.48 Å. The La(1)-O(2) bond length is 2.56 Å. The La(1)-O(3) bond length is 2.48 Å. The La(1)-O(4) bond length is 2.58 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 1.49 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.37 Å. 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 C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.48 Å. The C(6)-N(1) bond length is 1.34 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.28 Å. The C(7)-O(4) bond length is 1.25 Å. N(1) is bonded in a trigonal planar geometry to one La(1), one C(2), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one La(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(7) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 24 [La]. The MOF has largest included sphere 5.89 A, density 1.52 g/cm3, surface area 3171.98 m2/g, accessible volume 0.37 cm3/g
UTUMAY_clean	ZnC14H11(NO2)2(CH)2 is Indium-derived structured and crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and eight ZnC14H11(NO2)2 clusters. In each ZnC14H11(NO2)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one O(1), and one O(4) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-O(1) bond length is 2.10 Å. The Zn(1)-O(4) bond length is 2.12 Å. There are fourteen inequivalent C sites. In the first C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(13)-O(1) bond length is 1.19 Å. The C(13)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third 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 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth 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)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(8) and one H(7) atom. The C(7)-C(8) bond length is 1.44 Å. The C(7)-H(7) bond length is 0.98 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 1.38 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(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(8) 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(9) atom. The C(10)-N(2) bond length is 1.40 Å. The C(10)-H(9) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(10) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(10) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(2), and one H(11) atom. The C(12)-N(2) bond length is 1.38 Å. The C(12)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(6) is bonded in a water-like geometry to one C(3), one H(5), and one H(6) atom. The C(6)-H(5) bond length is 0.97 Å. The C(6)-H(6) bond length is 0.97 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(16)-O(3) bond length is 1.24 Å. The C(16)-O(4) bond length is 1.20 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(10), and one C(12) 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(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(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(12) 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 Zn(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. In the third O site, O(3) is bonded in a single-bond geometry to one C(16) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. Linkers: 4 c1cc(C[C@H](c2ccncc2)[C@@H](Cc2ccncc2)c2ccncc2)ccn1 ,8 [O]C(=O)/C=C/C([O])=O. Metal clusters: 8 [O][C]O[Zn]O[C]=O. The MOF has largest included sphere 4.48 A, density 1.23 g/cm3, surface area 4311.84 m2/g, accessible volume 0.36 cm3/g
XIQZIH_clean	CuH8(C2N)4(C3H2)4 is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules and four CuH8(C2N)4 clusters. In each CuH8(C2N)4 cluster, Cu(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Cu(1)-N(1) bond length is 2.10 Å. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-N(3) bond length is 2.02 Å. The Cu(1)-N(4) bond length is 2.08 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.25 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 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the third 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 1.33 Å. The C(8)-H(6) bond length is 0.93 Å. In the fourth 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 1.39 Å. The C(9)-H(7) 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 1.33 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 1.29 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 1.32 Å. The C(16)-H(13) bond length is 0.93 Å. In the eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.36 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(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(8), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(15) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(20) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(9) 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(16) is bonded in a single-bond geometry to one C(20) atom. Linkers: 8 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.36 A, density 1.23 g/cm3, surface area 4983.89 m2/g, accessible volume 0.28 cm3/g
NUNWIE_clean	Co2P2O7F crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form CoO4 trigonal pyramids that share corners with two equivalent P(2)O3F tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Co(1)-O(3) bond length is 1.96 Å. The Co(1)-O(4) bond length is 2.04 Å. Both Co(1)-O(2) bond lengths are 1.97 Å. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form CoO4 trigonal pyramids that share corners with two equivalent P(2)O3F tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Co(2)O4 trigonal pyramid. Both Co(2)-O(1) bond lengths are 1.94 Å. There is one shorter (2.00 Å) and one longer (2.13 Å) Co(2)-O(5) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 trigonal pyramids and corners with two equivalent Co(2)O4 trigonal pyramids. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.51 Å. Both P(1)-O(1) bond lengths are 1.53 Å. In the second P site, P(2) is bonded to one O(5), two equivalent O(2), and one F(1) atom to form PO3F tetrahedra that share corners with two equivalent Co(1)O4 trigonal pyramids and corners with two equivalent Co(2)O4 trigonal pyramids. The P(2)-O(5) bond length is 1.54 Å. Both P(2)-O(2) bond lengths are 1.53 Å. The P(2)-F(1) bond length is 1.55 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. F(1) is bonded in a single-bond geometry to one P(2) atom. Linkers: 8 [O]P([O])(=O)F ,8 [O]P([O])([O])=O. Metal clusters: 16 [Co]. The MOF has largest included sphere 3.87 A, density 2.10 g/cm3, surface area 2089.40 m2/g, accessible volume 0.18 cm3/g
IJASES_clean	TmH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TmH6(C2O)6 cluster. Tm(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Tm(1)-O(1) bond length is 2.53 Å. The Tm(1)-O(2) bond length is 2.43 Å. The Tm(1)-O(3) bond length is 2.49 Å. The Tm(1)-O(4) bond length is 2.46 Å. The Tm(1)-O(6) bond length is 2.45 Å. There is one shorter (2.46 Å) and one longer (2.71 Å) Tm(1)-O(5) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 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 1.38 Å. The C(2)-C(4) 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(1,2) atom. The C(3)-H(1,2) 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(1,2) atom. The C(4)-H(1,2) bond length is 0.95 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 1.49 Å. The C(5)-O(3) bond length is 1.28 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 1.39 Å. The C(6)-C(8) bond length is 1.39 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 0.95 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) 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(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.39 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 0.95 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 0.95 Å. There are five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth 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 single-bond geometry to one Tm(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tm(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Tm(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tm(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Tm(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Tm(1) and one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Tm]23(O1)(O[C]O2)O[C]O[Tm]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.87 A, density 1.63 g/cm3, surface area 3149.26 m2/g, accessible volume 0.35 cm3/g
LIRNOR_clean	Zn2C27H22(N3O4)2(C3H2)2 crystallizes in the tetragonal I4_1/acd space group. The structure consists of sixteen 2,3-dimethyl-1,3-butadiene molecules inside a Zn2C27H22(N3O4)2 framework. In each Zn2C27H22(N3O4)2 framework, Zn(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(2), one O(2), one O(3), and one O(4) atom. The Zn(1)-N(1) bond length is 2.17 Å. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-O(2) bond length is 2.04 Å. The Zn(1)-O(3) bond length is 2.10 Å. The Zn(1)-O(4) bond length is 2.02 Å. There are fourteen 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(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 distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(3,4) atoms. The C(4)-N(1) bond length is 1.46 Å. Both C(4)-H(3,4) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(6); one N(1); and two equivalent H(5,6) atoms. The C(5)-C(6) bond length is 1.52 Å. The C(5)-N(1) bond length is 1.48 Å. Both C(5)-H(5,6) bond lengths are 0.97 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 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(7,10) atom. The C(7)-H(7,10) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a 2-coordinate geometry to two equivalent C(16) atoms. Both C(17)-C(16) bond lengths are 1.24 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(6) and one H(7,10) atom. The C(11)-H(7,10) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(12)-N(2) bond length is 1.36 Å. The C(12)-H(11) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(13)-N(3) bond length is 1.35 Å. The C(13)-H(12) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(13) atom. The C(14)-N(2) bond length is 1.30 Å. The C(14)-N(3) bond length is 1.35 Å. The C(14)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one N(3) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-N(3) bond length is 1.48 Å. In the fourteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(15), one C(16), and one C(17) atom. The C(16)-C(16) bond length is 1.39 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one Zn(1), one C(2), one C(4), 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(12), and one C(14) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(15) atom. There are seven 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(4) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(7,10) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(13) 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 single-bond geometry to 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(3) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(3) atom. Linkers: 16 [O]C(=O)CN(CC([O])=O)Cc1ccc(-c2ccc(CN(CC([O])=O)CC([O])=O)cc2)cc1 ,16 [C]1[C]([C]n2ccnc2)[C]1[C]n1ccnc1. Metal clusters: 32 [Zn]. The MOF has largest included sphere 5.96 A, density 1.13 g/cm3, surface area 4627.58 m2/g, accessible volume 0.36 cm3/g
OYEWIA_clean	CHAl2C20NH13O8 crystallizes in the orthorhombic Pnnm space group. The structure consists of eight 02329_fluka molecules inside a Al2C20NH13O8 framework. In the Al2C20NH13O8 framework, there are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Al(1)-O(1) bond length is 1.85 Å. The Al(1)-O(2) bond length is 1.90 Å. The Al(1)-O(3) bond length is 1.93 Å. The Al(1)-O(4) bond length is 1.93 Å. The Al(1)-O(5) bond length is 1.83 Å. In the second Al site, Al(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Al(2)-O(1) bond lengths are 1.84 Å. Both Al(2)-O(6) bond lengths are 1.91 Å. In the third Al site, Al(3) is bonded in an octahedral geometry to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Both Al(3)-O(5) bond lengths are 1.84 Å. Both Al(3)-O(7) bond lengths are 1.90 Å. Both Al(3)-O(8) bond lengths are 1.92 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(2), and one O(6) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(2) bond length is 1.27 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.40 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 distorted trigonal planar geometry to one C(2), one C(6), and one H(3) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(6)-H(5) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one N(1) atom. The C(7)-N(1) bond length is 1.39 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(11), and one N(1) atom. The C(8)-C(10) bond length is 1.40 Å. The C(8)-C(11) bond length is 1.39 Å. The C(8)-N(1) bond length is 1.42 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(1) atom. The C(9)-C(12) bond length is 1.40 Å. The C(9)-C(13) bond length is 1.39 Å. The C(9)-N(1) bond length is 1.43 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(15), one C(8), and one H(7) atom. The C(11)-C(15) bond length is 1.40 Å. The C(11)-H(7) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(16), one C(9), and one H(8) atom. The C(12)-C(16) bond length is 1.38 Å. The C(12)-H(8) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(9) atom. The C(13)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(14)-C(18) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(11), one C(18), and one H(11) atom. The C(15)-C(18) bond length is 1.38 Å. The C(15)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one C(19), and one H(12) atom. The C(16)-C(19) bond length is 1.40 Å. The C(16)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(19) and one H(13) atom. The C(17)-C(19) bond length is 1.40 Å. The C(17)-H(13) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(20) atom. The C(18)-C(20) bond length is 1.50 Å. In the eighteenth C site, C(19) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(21) atom. The C(19)-C(21) bond length is 1.50 Å. In the nineteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(3), and one O(7) atom. The C(20)-O(3) bond length is 1.27 Å. The C(20)-O(7) bond length is 1.27 Å. In the twentieth C site, C(21) is bonded in a bent 120 degrees geometry to one C(19), one O(4), and one O(8) atom. The C(21)-O(4) bond length is 1.27 Å. The C(21)-O(8) bond length is 1.26 Å. N(1) is bonded in a trigonal planar geometry to one C(7), one C(8), and one C(9) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one 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(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(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(12) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(13) 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(11) is bonded in a single-bond geometry to one C(15) 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(17) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one O(5) atom. The H(14)-O(5) bond length is 0.84 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Al(1), one Al(2), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Al(1) and one C(20) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one C(21) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(3), and one H(14) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Al(3) and one C(20) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(3) and one C(21) atom. Linkers: 8 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O[Al]1(O)O[C]O[Al@]2(O)O[C]O[Al]3(O[C]O[Al@@](O)(O[C]O[Al](O)(O)O[C]O[Al@]4(O)O[C]O[Al]5(O[C]O[Al@@](O)(O[C]O1)O[C]O5)O[C]O4)O[C]O3)O[C]O2. RCSR code: llj. The MOF has largest included sphere 10.37 A, density 0.68 g/cm3, surface area 4357.36 m2/g, accessible volume 0.96 cm3/g
QISVEU_clean	(C3H2)3Cu3C31N3H7(O4Cl3)3 crystallizes in the trigonal R-3c space group. The structure consists of eighteen 2,3-dimethyl-1,3-butadiene molecules inside a Cu3C31N3H7(O4Cl3)3 framework. In each Cu3C31N3H7(O4Cl3)3 framework, Cu(1) is bonded in a T-shaped geometry to one N(1), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.95 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) 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 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.53 Å. The C(2)-O(3) bond length is 1.26 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 C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one Cl(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-Cl(1) bond length is 1.74 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 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one Cl(2) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-Cl(2) bond length is 1.73 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(14), one C(6), and one C(8) atom. The C(7)-C(14) bond length is 1.53 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one Cl(3) atom. The C(8)-Cl(3) bond length is 1.73 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,4) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-H(1,4) bond length is 0.94 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,4) atom. The C(13)-N(1) bond length is 1.32 Å. The C(13)-H(1,4) bond length is 0.94 Å. In the eleventh C site, C(14) is bonded in a single-bond geometry to three equivalent C(7) and one H(5) atom. The C(14)-H(5) bond length is 0.99 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(9) atom. There are two inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(5) 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 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 single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(4) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one C(6) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(8) atom. Linkers: 4 [O]C(=O)c1c(Cl)c(C([O])=O)c(Cl)c(C(c2c(Cl)c(C([O])=O)c(Cl)c(C([O])=O)c2Cl)c2c(Cl)c(C([O])=O)c(Cl)c(C([O])=O)c2Cl)c1Cl ,6 c1cc(-c2ccncc2)ccn1. Metal clusters: 12 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.35 A, density 1.37 g/cm3, surface area 3825.15 m2/g, accessible volume 0.34 cm3/g
TAPKAY_clean	Cu4C13P4H13(NO7)2CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a Cu4C13P4H13(NO7)2 framework. In the Cu4C13P4H13(NO7)2 framework, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one O(1), one O(11), one O(13), and one O(9) atom to form distorted CuNO4 trigonal bipyramids that share a cornercorner with one P(1)CO3 tetrahedra, a cornercorner with one P(3)CO3 tetrahedra, and corners with two equivalent P(4)CO3 tetrahedra. The Cu(1)-N(1) bond length is 2.05 Å. The Cu(1)-O(1) bond length is 2.02 Å. The Cu(1)-O(11) bond length is 1.99 Å. The Cu(1)-O(13) bond length is 2.37 Å. The Cu(1)-O(9) bond length is 1.90 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(13), and one O(5) atom. The Cu(2)-O(1) bond length is 1.96 Å. The Cu(2)-O(10) bond length is 1.91 Å. The Cu(2)-O(13) bond length is 1.98 Å. The Cu(2)-O(5) bond length is 1.95 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one N(2), one O(2), one O(4), and one O(8) atom. The Cu(3)-N(2) bond length is 2.04 Å. The Cu(3)-O(2) bond length is 1.92 Å. The Cu(3)-O(4) bond length is 2.00 Å. The Cu(3)-O(8) bond length is 1.91 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one O(12) and one O(6) atom. The Cu(4)-O(12) bond length is 1.90 Å. The Cu(4)-O(6) bond length is 1.94 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one C(2), one P(1), one P(2), and one O(7) atom. The C(1)-C(2) bond length is 1.56 Å. The C(1)-P(1) bond length is 1.83 Å. The C(1)-P(2) bond length is 1.86 Å. The C(1)-O(7) bond length is 1.44 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1); one C(3); and two equivalent H(3,4) atoms. The C(2)-C(3) bond length is 1.52 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(7) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(5) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(5) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(6) 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(8) atom. The C(7)-H(8) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted tetrahedral geometry to one C(9), one P(3), one P(4), and one O(14) atom. The C(8)-C(9) bond length is 1.55 Å. The C(8)-P(3) bond length is 1.85 Å. The C(8)-P(4) bond length is 1.85 Å. The C(8)-O(14) bond length is 1.45 Å. In the eighth C site, C(9) is bonded in a water-like geometry to one C(10); one C(8); and two equivalent H(9,10) atoms. The C(9)-C(10) bond length is 1.51 Å. Both C(9)-H(9,10) bond lengths are 0.97 Å. In the ninth 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 1.39 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(11) atom. The C(11)-H(11) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a single-bond geometry to one C(13) and one H(12) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(12) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(13) atom. The C(13)-N(2) bond length is 1.36 Å. The C(13)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(14) atom. The C(14)-N(2) bond length is 1.33 Å. The C(14)-H(14) bond length is 0.93 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form PCO3 tetrahedra that share a cornercorner with one P(2)CO3 tetrahedra and a cornercorner with one Cu(1)NO4 trigonal bipyramid. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form corner-sharing PCO3 tetrahedra. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.51 Å. In the third P site, P(3) is bonded to one C(8), one O(10), one O(8), and one O(9) atom to form PCO3 tetrahedra that share a cornercorner with one P(4)CO3 tetrahedra and a cornercorner with one Cu(1)NO4 trigonal bipyramid. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one C(8), one O(11), one O(12), and one O(13) atom to form PCO3 tetrahedra that share a cornercorner with one P(3)CO3 tetrahedra and corners with two equivalent Cu(1)NO4 trigonal bipyramids. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(13) bond length is 1.53 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(4), 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(13), and one C(14) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. The H(1)-O(7) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(14) atom. The H(2)-O(14) bond length is 0.82 Å. In the third H site, H(3,4) 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. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(12) 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(14) is bonded in a single-bond geometry to one C(14) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(3) 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 120 degrees geometry to one Cu(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one P(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(1) and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cu(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one C(8) and one H(2) atom. Linkers: 4 [O]P([O])(=O)C(O)(Cc1cccnc1)P([O])([O])=O. Metal clusters: 8 [Cu]. The MOF has largest included sphere 4.33 A, density 2.00 g/cm3, surface area 2987.25 m2/g, accessible volume 0.18 cm3/g
SEYQIW_clean	Zn(CO2)3 crystallizes in the monoclinic C2/c space group. Zn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Zn(1)-O(1) bond length is 2.10 Å. The Zn(1)-O(2) bond length is 2.09 Å. The Zn(1)-O(3) bond length is 2.08 Å. The Zn(1)-O(4) bond length is 2.10 Å. The Zn(1)-O(5) bond length is 2.10 Å. The Zn(1)-O(6) 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(1) and one O(5) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(5) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(6) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(6) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(3) atoms. Both C(3)-O(3) bond lengths are 1.25 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4) atoms. Both C(4)-O(4) bond lengths are 1.24 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 11 [O]C(=O)C([O])=O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.89 A, density 1.03 g/cm3, surface area 3414.58 m2/g, accessible volume 0.64 cm3/g
KOMHEB_clean	Pr2Cd3H48(C6O5)6 crystallizes in the hexagonal P6/mcc space group. Pr(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. All Pr(1)-O(3) bond lengths are 2.55 Å. All Pr(1)-O(2) bond lengths are 2.47 Å. Cd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cd(1)-O(1) bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one H(1), one H(2), and one O(3) atom. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.96 Å. The C(2)-O(3) bond length is 1.51 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one H(3), one H(4), and one O(3) atom. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.96 Å. The C(3)-O(3) bond length is 1.58 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a distorted 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 distorted single-bond geometry to one C(3) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Pr(1), two equivalent C(2), and two equivalent C(3) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(1) atom. Linkers: 4 [CH2]COCCC([O])=O.[O][C]=O ,8 [CH2]COC[CH2].[O][C]=O.[O][C]=O. Metal clusters: 4 [Pr] ,6 [Cd]. The MOF has largest included sphere 6.84 A, density 2.04 g/cm3, surface area 2552.32 m2/g, accessible volume 0.19 cm3/g
ASIQIE_clean	CuC26H18(N2O)4 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CuC26H18(N2O)4 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(4) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-N(4) bond lengths are 2.01 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(1) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-N(2) 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 bent 120 degrees geometry to one C(1), one N(1), and one H(2) atom. The C(2)-N(1) bond length is 1.40 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(11), one C(8), and one N(2) atom. The C(3)-C(11) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(6) atom. The C(4)-C(11) bond length is 1.42 Å. The C(4)-C(12) bond length is 1.49 Å. 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 N(3), one N(4), and one H(3) atom. The C(5)-N(3) bond length is 1.35 Å. The C(5)-N(4) 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 single-bond geometry to one C(4) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(3), and one H(5) atom. The C(7)-C(13) bond length is 1.34 Å. The C(7)-N(3) bond length is 1.37 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) 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 single-bond geometry to one N(3) atom. The C(9)-N(3) bond length is 1.44 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(7) atom. The C(10)-N(1) bond length is 1.32 Å. The C(10)-N(2) bond length is 1.37 Å. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3), one C(4), and one H(8) atom. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(12)-O(1) bond length is 1.19 Å. The C(12)-O(2) bond length is 1.31 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(9) atom. The C(13)-N(4) bond length is 1.38 Å. The C(13)-H(9) 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(1), one C(10), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(5) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(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(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(12) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(12) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]N([Cu])[C][C][N].[CH][N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=C(/[N])[C]C(=[C])[N].[C]/C=C([N])\C=[C]\[N].[C]=C([CH])n1[c]cn[c]1.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]C(=[CH])[N].[C]C=[C].[C]N([CH])[Cu].[C]N([C])[Cu].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][CH].[C][N][CH].[C][N][C][C][N]C([C])=[C].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=N[Cu].[CH]=[N].[CH]=[N].[CH][N][CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=C([N])\[C]=[C]\N=C\[C]N([C])[Cu].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[C][C]C([O])=O.[C]C(=[CH])[N].[C]C(=[C])[N]/C=C\N([C])[Cu][N].[C]N([C])[Cu].[C][C]/C(=C\C(=[C])[N])[N]/C=C\[N][CH].[C][C]/C=C(\[CH])[N].[C][N].[C][N].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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=C\[N].[N][C][CH][N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C][N].[CH]=[N].[CH]C(=[CH])[N].[CH][N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=[C]/[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C(=[CH])[N].[C]C(=[C])[N].[C]C=[C].[C][C]C(=[C]\C(=[CH])[N]/C=C\N([CH])[Cu])/N=C/[C][N][Cu@]([N])(=N[C])N([CH])[C][C][N].[C][N].[C][N].[C][N][CH].[C][N][C].[C][N][C].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu].[N][Cu].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=C(/C=[C]/n1ccnc1)n1ccnc1.[CH]=C[N].[CH]=[N].[CH]=[N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]C(=[C])[N].[C][C].[C][C][N]C=[CH].[C][N].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu]([N])(N1[CH]N(c2cc(C([O])=O)cc(-n3ccnc3)c2)C=C1)N1[CH]N(c2cc(C([O])=O)cc(-n3ccnc3)c2)C=C1.[O].[O].[O].[O].[O].[O].[O]C(=O)c1cc(N2[CH]N([Cu])C=C2)cc(-n2ccnc2)c1 ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]C(=[CH])[N][C][C][N].[CH][N].[CH][N][CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]C(=[C])[N].[C]C(=[C])[N].[C]N([CH])[Cu].[C]N([Cu])/C=C\[N].[C][C]/C=C(\[C])[N].[C][N].[C][N].[C][N][CH].[C][N][CH].[C][N][C].[C][N][C].[C][N][C].[C][N][C][CH][N].[C][N][Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]/C(=C\[C]n1ccnc1)N1[CH]N([Cu]([N])(N2[CH]N(c3cc(C([O])=O)cc(-n4ccnc4)c3)C=C2)N2[CH]N(c3cc(C([O])=O)cc(-n4ccnc4)c3)C=C2)C=C1.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=C(/[N])[CH]C(=[C])[N].[C]=O.[C]C(=[CH])[N].[C]N([C])[Cu].[C][C]C([O])=O.[C][N].[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].[O].[O].[O].[O]C(=O)c1cc(-n2ccnc2)cc(-n2ccnc2)c1 ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=C([CH]/C([N])=C\[C]C([O])=O)[N]/C=C\[N].[CH]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=N/[Cu@@]([N])(=N[CH])N([C])[C].[C]/[C]=C(/[N])[CH]C(=[CH])[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C(=[C])[N].[C]C=[C].[C]N([CH])[Cu].[C]N([C])[Cu].[C][C].[C][C][N].[C][N].[C][N].[C][N]/[C]=C/C(=[C])[N].[C][N][CH].[C][N][C].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=N[Cu].[CH][N].[CH][N]/C=C\[N].[CH][N]/C=C\[N].[CH][N][CH][C][N]c1[c]c([N])[c][c]c1.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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])[CH]C(=[C])[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C(=[CH])[N].[C]N([CH])[Cu].[C]N([C])[Cu].[C][C]=O.[C][N].[C][N].[C][N].[C][N][CH].[C][N][CH].[C][N][C].[C][N][C].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O. Metal clusters: 2 [Cu]. The MOF has largest included sphere 8.99 A, density 0.89 g/cm3, surface area 4786.99 m2/g, accessible volume 0.65 cm3/g
KOFPEB_clean	La2Cu3C18H18(NO4)6(CH2)6 crystallizes in the trigonal P-3c1 space group. The structure consists of twelve 02329_fluka molecules inside a La2Cu3C18H18(NO4)6 framework. In the La2Cu3C18H18(NO4)6 framework, 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 2.50 Å. All La(1)-O(2) bond lengths are 2.74 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(1), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-O(1) bond lengths are 2.37 Å. Both Cu(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a 3-coordinate geometry to one N(1), one H(3), and one H(4) atom. The C(3)-N(1) bond length is 1.48 Å. The C(3)-H(3) bond length is 0.96 Å. The C(3)-H(4) bond length is 0.95 Å. In the third 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 1.26 Å. The C(4)-O(4) bond length is 1.24 Å. N(1) is bonded in a distorted single-bond geometry to one Cu(1), one C(3), and one H(5) atom. The N(1)-H(5) bond length is 0.88 Å. There are three inequivalent H sites. In the first H site, H(3) 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(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 distorted single-bond geometry to one La(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one La(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 distorted 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 7.32 A, density 1.78 g/cm3, surface area 3015.14 m2/g, accessible volume 0.23 cm3/g
MOWQIZ_clean	NdC2SO8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(16), 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 2.48 Å. The Nd(1)-O(11) bond length is 2.48 Å. The Nd(1)-O(16) bond length is 2.41 Å. The Nd(1)-O(5) bond length is 2.49 Å. The Nd(1)-O(6) bond length is 2.55 Å. The Nd(1)-O(7) bond length is 2.51 Å. The Nd(1)-O(8) bond length is 2.57 Å. The Nd(1)-O(9) bond length is 2.57 Å. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(2), one O(3), and one O(4) atom. The Nd(2)-O(1) bond length is 2.43 Å. The Nd(2)-O(13) bond length is 2.44 Å. The Nd(2)-O(14) bond length is 2.68 Å. The Nd(2)-O(2) bond length is 2.51 Å. The Nd(2)-O(3) bond length is 2.49 Å. The Nd(2)-O(4) bond length is 2.53 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(3) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The C(2)-O(2) bond length is 1.24 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(7) atom. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(7) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(4)-O(6) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.25 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(10), one O(11), one O(12), and one O(9) atom. The S(1)-O(10) bond length is 1.49 Å. The S(1)-O(11) bond length is 1.47 Å. The S(1)-O(12) bond length is 1.45 Å. The S(1)-O(9) bond length is 1.49 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(13), one O(14), one O(15), and one O(16) atom. The S(2)-O(13) bond length is 1.48 Å. The S(2)-O(14) bond length is 1.49 Å. The S(2)-O(15) bond length is 1.46 Å. The S(2)-O(16) bond length is 1.47 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Nd(2) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Nd(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Nd(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Nd(1) and one S(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one S(1) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one S(1) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Nd(2) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Nd(2) and one S(2) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one S(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Nd(1) and one S(2) atom. Linkers: 7 [O]C(=O)C([O])=O. Metal clusters: 8 [Nd]. The MOF has largest included sphere 5.24 A, density 1.93 g/cm3, surface area 2596.59 m2/g, accessible volume 0.25 cm3/g
YAWBAC_clean	Zn2H13(C14O5)2C3H crystallizes in the trigonal R3 space group. The structure consists of nine propane molecules inside a Zn2H13(C14O5)2 framework. In the Zn2H13(C14O5)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square co-planar geometry to one O(2), one O(4), one O(8), and one O(9) atom. The Zn(1)-O(2) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 1.91 Å. The Zn(1)-O(8) bond length is 2.11 Å. The Zn(1)-O(9) bond length is 2.03 Å. In the second Zn site, Zn(2) is bonded in a distorted square co-planar geometry to one O(1), one O(10), one O(3), and one O(7) atom. The Zn(2)-O(1) bond length is 2.09 Å. The Zn(2)-O(10) bond length is 2.01 Å. The Zn(2)-O(3) bond length is 1.97 Å. The Zn(2)-O(7) bond length is 2.02 Å. There are twenty-eight 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 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one 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(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(4) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.95 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fifth 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)-C(4) bond length is 1.55 Å. The C(8)-O(3) bond length is 1.42 Å. The C(8)-O(4) bond length is 1.27 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(6) 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)-C(6) bond length is 1.52 Å. In the seventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one O(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-O(6) bond length is 1.49 Å. In the eighth 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 1.39 Å. The C(11)-H(4) bond length is 0.95 Å. In the ninth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), one C(19), and one C(26) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(19) bond length is 2.10 Å. The C(12)-C(26) bond length is 1.58 Å. In the tenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one O(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-O(5) bond length is 1.44 Å. In the eleventh C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one H(5) atom. The C(14)-H(5) bond length is 0.95 Å. In the twelfth C site, C(15) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(6,7) and one O(5) atom. Both C(15)-H(6,7) bond lengths are 0.99 Å. The C(15)-O(5) bond length is 1.51 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17), one C(18), and one H(8) atom. The C(16)-C(17) bond length is 1.55 Å. The C(16)-C(18) bond length is 1.56 Å. The C(16)-H(8) bond length is 1.00 Å. In the fourteenth C site, C(17) is bonded in a water-like geometry to one C(16) and one C(19) atom. The C(17)-C(19) bond length is 1.66 Å. In the fifteenth C site, C(18) is bonded in a 2-coordinate geometry to one C(16) and one H(12) atom. The C(18)-H(12) bond length is 1.78 Å. In the sixteenth C site, C(19) is bonded in a bent 150 degrees geometry to one C(12) and one C(17) atom. In the seventeenth C site, C(20) is bonded in a distorted trigonal non-coplanar geometry to one H(10), one H(9), and one O(6) atom. The C(20)-H(10) bond length is 0.99 Å. The C(20)-H(9) bond length is 0.99 Å. The C(20)-O(6) bond length is 1.47 Å. In the eighteenth C site, C(24) is bonded in a bent 120 degrees geometry to one C(30), one O(7), and one O(8) atom. The C(24)-C(30) bond length is 1.46 Å. The C(24)-O(7) bond length is 1.31 Å. The C(24)-O(8) bond length is 1.13 Å. In the nineteenth C site, C(25) is bonded in a bent 120 degrees geometry to one C(28), one O(10), and one O(9) atom. The C(25)-C(28) bond length is 1.45 Å. The C(25)-O(10) bond length is 1.31 Å. The C(25)-O(9) bond length is 1.24 Å. In the twentieth C site, C(26) is bonded in a trigonal planar geometry to one C(12), 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-first C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(12) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(12) bond length is 0.95 Å. In the twenty-second C site, C(28) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(28)-C(29) bond length is 1.39 Å. In the twenty-third C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(13) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-H(13) bond length is 0.95 Å. In the twenty-fourth C site, C(30) is bonded in a trigonal planar geometry to one C(24), one C(29), and one C(31) atom. The C(30)-C(31) bond length is 1.39 Å. In the twenty-fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(26), one C(30), and one H(14) atom. The C(31)-H(14) bond length is 0.95 Å. In the twenty-sixth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. In the twenty-seventh 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. In the twenty-eighth 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. 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(6,7) 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(20) atom. In the ninth H site, H(10) 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(18) and one C(27) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. There are ten inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one C(10) and one C(20) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(24) atom. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Zn(1) and one C(24) atom. In the fourth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the fifth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(25) atom. In the sixth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the eighth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the ninth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the tenth O site, O(5) is bonded in a bent 150 degrees geometry to one C(13) and one C(15) atom. Linkers: 9 [C][C][C@@H]([C])COc1cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c(OCC([C])[C])cc1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 9 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 10.45 A, density 0.86 g/cm3, surface area 4203.91 m2/g, accessible volume 0.74 cm3/g
YUDFOU_clean	GdC21H6(NO3)6 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(13), and one O(2) atom. The Gd(1)-O(1) bond length is 2.30 Å. The Gd(1)-O(12) bond length is 2.42 Å. The Gd(1)-O(13) bond length is 2.35 Å. The Gd(1)-O(2) bond length is 2.37 Å. There are twenty-one 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 1.22 Å. The C(1)-O(2) 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(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.41 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 0.93 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 N(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(2) bond length is 1.47 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 1.39 Å. The C(5)-C(8) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.48 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(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-N(3) bond length is 1.48 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(3) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-H(3) 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(14) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(14) bond length is 1.53 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one N(4) atom. The C(13)-N(4) 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(11), one O(11), and one O(12) atom. The C(14)-O(11) bond length is 1.25 Å. The C(14)-O(12) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one O(13), and one O(14) atom. The C(15)-C(16) bond length is 1.53 Å. The C(15)-O(13) bond length is 1.24 Å. The C(15)-O(14) bond length is 1.23 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-C(21) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(5) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(6) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-N(6) bond length is 1.47 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(20) atom. The C(19)-C(19) bond length is 1.50 Å. The C(19)-C(20) bond length is 1.41 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(5) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(5) bond length is 1.47 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(6) atom. The C(21)-H(6) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(6), one O(3), and one O(4) atom. The N(1)-O(3) bond length is 1.24 Å. The N(1)-O(4) bond length is 1.21 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(4), one O(5), and one O(6) atom. The N(2)-O(5) bond length is 1.22 Å. The N(2)-O(6) bond length is 1.25 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(9), one O(10), and one O(9) atom. The N(3)-O(10) bond length is 1.24 Å. The N(3)-O(9) bond length is 1.21 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one O(7), and one O(8) atom. The N(4)-O(7) bond length is 1.21 Å. The N(4)-O(8) bond length is 1.20 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(20), one O(15), and one O(16) atom. The N(5)-O(15) bond length is 1.19 Å. The N(5)-O(16) bond length is 1.23 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(18), one O(17), and one O(18) atom. The N(6)-O(17) bond length is 1.22 Å. The N(6)-O(18) bond length is 1.22 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(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one N(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(14) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(15) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one N(5) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one N(5) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one N(6) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one N(6) atom. Linkers: 2 [O]C(=O)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([C]=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ,10 [O]C(=O)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1. Metal clusters: 4 O=[C]O[Gd]1(O[C]=O)O[C]O[Gd](O[C]=O)(O[C]=O)O[C]O1. RCSR code: pcu. The MOF has largest included sphere 7.64 A, density 1.05 g/cm3, surface area 3731.68 m2/g, accessible volume 0.52 cm3/g
OGAXUR_clean	Co2C19H22(NO4)2 crystallizes in the trigonal R3 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a square pyramidal geometry to one N(1), one O(1), one O(3), one O(6), and one O(8) atom. The Co(1)-N(1) bond length is 2.21 Å. The Co(1)-O(1) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.09 Å. The Co(1)-O(6) bond length is 2.12 Å. The Co(1)-O(8) bond length is 2.05 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one N(2), one O(2), one O(4), one O(5), and one O(7) atom. The Co(2)-N(2) bond length is 2.25 Å. The Co(2)-O(2) bond length is 2.07 Å. The Co(2)-O(4) bond length is 2.11 Å. The Co(2)-O(5) bond length is 2.05 Å. The Co(2)-O(7) bond length is 2.09 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(6) atom. The C(1)-C(11) bond length is 1.48 Å. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.42 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(3) atom. The C(2)-C(10) bond length is 1.55 Å. The C(2)-C(3) bond length is 1.38 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(9) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-C(9) bond length is 1.54 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 1.48 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(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6), one H(2), one H(3), and one H(4) atom. The C(7)-H(2) bond length is 0.96 Å. The C(7)-H(3) bond length is 0.96 Å. The C(7)-H(4) bond length is 0.96 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(4); one H(6); and two equivalent H(5,7) atoms. The C(8)-H(6) bond length is 0.96 Å. Both C(8)-H(5,7) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(3); one N(2); and two equivalent H(8,9) atoms. The C(9)-N(2) bond length is 1.52 Å. Both C(9)-H(8,9) bond lengths are 0.97 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(2); one H(12); and two equivalent H(10,11) atoms. The C(10)-H(12) bond length is 0.96 Å. Both C(10)-H(10,11) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(1), one N(1), one H(13), and one H(14) atom. The C(11)-N(1) bond length is 1.52 Å. The C(11)-H(13) bond length is 0.97 Å. The C(11)-H(14) bond length is 0.97 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one N(1), one H(15), and one H(16) atom. The C(12)-N(1) bond length is 1.48 Å. The C(12)-H(15) bond length is 0.97 Å. The C(12)-H(16) bond length is 0.97 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(13)-O(1) bond length is 1.24 Å. The C(13)-O(2) bond length is 1.27 Å. In the fourteenth 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 1.23 Å. The C(14)-O(4) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(17,18) atoms. The C(15)-N(1) bond length is 1.52 Å. Both C(15)-H(17,18) bond lengths are 0.97 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one N(2), one H(19), and one H(20) atom. The C(16)-N(2) bond length is 1.42 Å. The C(16)-H(19) bond length is 0.97 Å. The C(16)-H(20) bond length is 0.97 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(17)-O(5) bond length is 1.28 Å. The C(17)-O(6) bond length is 1.24 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(18)-O(7) bond length is 1.23 Å. The C(18)-O(8) bond length is 1.28 Å. In the nineteenth C site, C(19) is bonded in a 3-coordinate geometry to one N(2), one H(21), and one H(22) atom. The C(19)-N(2) bond length is 1.47 Å. The C(19)-H(21) bond length is 0.97 Å. The C(19)-H(22) bond length is 0.97 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one Co(1), one C(11), one C(12), and one C(15) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one Co(2), one C(16), one C(19), and one C(9) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) 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(7) atom. In the fifth H site, H(5,7) 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(8) atom. In the seventh H site, H(8,9) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(10,11) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(17,18) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(16) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one C(19) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(19) atom. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one C(14) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Co(2) and one C(17) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(13) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(13) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(18) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(1) and one C(18) atom. Linkers: 1 Cc1cc(C)c(CN(CC([O])=O)CC([O])=O)c(C)c1CN(CC([O])=O)CC([O])=O. Metal clusters: 6 [Co]. The MOF has largest included sphere 6.21 A, density 1.24 g/cm3, surface area 3866.99 m2/g, accessible volume 0.39 cm3/g
WEGGAS_clean	TbC12H8(NO3)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TbC12H8(NO3)3 clusters. Tb(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Tb(1)-O(1) bond length is 2.37 Å. The Tb(1)-O(3) bond length is 2.41 Å. The Tb(1)-O(4) bond length is 2.37 Å. The Tb(1)-O(5) bond length is 2.36 Å. The Tb(1)-O(6) bond length is 2.39 Å. The Tb(1)-O(7) bond length is 2.51 Å. The Tb(1)-O(8) bond length is 2.44 Å. There is one shorter (2.34 Å) and one longer (2.78 Å) Tb(1)-O(2) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) 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) and one H(1,2) atom. The C(3)-H(1,2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(1,2) atom. The C(4)-H(1,2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3,4) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-H(3,4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3,4) atom. The C(6)-N(1) bond length is 1.36 Å. The C(6)-H(3,4) 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(8), one O(4), and one O(5) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(4) bond length is 1.26 Å. The C(7)-O(5) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(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 N(2) and one H(7,8) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(7,8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7,8) atom. The C(12)-N(2) bond length is 1.34 Å. The C(12)-H(7,8) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one C(6), and one O(1) atom. The N(1)-O(1) bond length is 1.32 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(12), and one O(6) atom. The N(2)-O(6) bond length is 1.34 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The N(3)-O(7) bond length is 1.27 Å. The N(3)-O(8) bond length is 1.28 Å. The N(3)-O(9) bond length is 1.19 Å. There are five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3,4) 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(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7,8) is bonded in a single-bond geometry to one C(11) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Tb(1) and one N(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Tb(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Tb(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Tb(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Tb(1) and one N(2) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Tb(1) and one N(3) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Tb(1) and one N(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(3) atom. Linkers: 8 [O]C(=O)c1cc[n+]([O-])cc1. Metal clusters: 2 [O][N+](=O)[O-].[O][N+](=O)[O-].[O][Tb]123([O])O[C]O[Tb]([O])([O])(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.84 A, density 1.72 g/cm3, surface area 2899.94 m2/g, accessible volume 0.29 cm3/g
GOMREG_clean	MnAl2(PO4)3 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1,3) is bonded to one O(27), one O(32), one O(35), and one O(9) atom to form MnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Mn(1,3)-O(27) bond length is 1.77 Å. The Mn(1,3)-O(32) bond length is 1.76 Å. The Mn(1,3)-O(35) bond length is 1.77 Å. The Mn(1,3)-O(9) bond length is 1.77 Å. In the second Mn site, Mn(2,4) is bonded to one O(13), one O(18), one O(22), and one O(4) atom to form MnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Mn(2,4)-O(13) bond length is 1.85 Å. The Mn(2,4)-O(18) bond length is 1.85 Å. The Mn(2,4)-O(22) bond length is 1.82 Å. The Mn(2,4)-O(4) bond length is 1.87 Å. There are three inequivalent Al sites. In the first Al site, Al(1,4,6,8) is bonded to one O(19), one O(2), one O(36), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The Al(1,4,6,8)-O(19) bond length is 1.80 Å. The Al(1,4,6,8)-O(2) bond length is 1.79 Å. The Al(1,4,6,8)-O(36) bond length is 1.81 Å. The Al(1,4,6,8)-O(5) bond length is 1.78 Å. In the second Al site, Al(2,5) is bonded to one O(11), one O(3), one O(33), and one O(8) atom to form AlO4 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(8)O4 tetrahedra. The Al(2,5)-O(11) bond length is 1.77 Å. The Al(2,5)-O(3) bond length is 1.77 Å. The Al(2,5)-O(33) bond length is 1.77 Å. The Al(2,5)-O(8) bond length is 1.76 Å. In the third Al site, Al(3,7) is bonded to one O(1), one O(10), one O(16), and one O(6) atom to form AlO4 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(5)O4 tetrahedra. The Al(3,7)-O(1) bond length is 1.85 Å. The Al(3,7)-O(10) bond length is 1.82 Å. The Al(3,7)-O(16) bond length is 1.87 Å. The Al(3,7)-O(6) bond length is 1.85 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Al(2,5)O4 tetrahedra; a cornercorner with one Al(3,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(1)-O(11) bond length is 1.52 Å. The P(1)-O(12) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Mn(2,4)O4 tetrahedra; a cornercorner with one Al(2,5)O4 tetrahedra; and a cornercorner with one Al(3,7)O4 tetrahedra. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(2,5)O4 tetrahedra; a cornercorner with one Al(3,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(3) bond length is 1.51 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2,4)O4 tetrahedra; a cornercorner with one Al(2,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(18) bond length is 1.50 Å. The P(4)-O(23) bond length is 1.52 Å. The P(4)-O(24) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(13), one O(16), one O(20), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Mn(2,4)O4 tetrahedra; a cornercorner with one Al(2,5)O4 tetrahedra; and a cornercorner with one Al(3,7)O4 tetrahedra. The P(5)-O(13) bond length is 1.51 Å. The P(5)-O(16) bond length is 1.50 Å. The P(5)-O(20) bond length is 1.53 Å. The P(5)-O(21) bond length is 1.52 Å. In the sixth P site, P(6) is bonded to one O(15), one O(17), one O(19), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2,4)O4 tetrahedra; a cornercorner with one Al(2,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(6)-O(15) bond length is 1.51 Å. The P(6)-O(17) bond length is 1.52 Å. The P(6)-O(19) bond length is 1.51 Å. The P(6)-O(22) bond length is 1.51 Å. In the seventh P site, P(7) is bonded to one O(26), one O(30), one O(35), and one O(36) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Al(3,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(7)-O(26) bond length is 1.52 Å. The P(7)-O(30) bond length is 1.50 Å. The P(7)-O(35) bond length is 1.52 Å. The P(7)-O(36) bond length is 1.51 Å. In the eighth P site, P(8) is bonded to one O(25), one O(28), one O(32), and one O(33) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Mn(2,4)O4 tetrahedra; a cornercorner with one Al(2,5)O4 tetrahedra; and a cornercorner with one Al(3,7)O4 tetrahedra. The P(8)-O(25) bond length is 1.51 Å. The P(8)-O(28) bond length is 1.50 Å. The P(8)-O(32) bond length is 1.53 Å. The P(8)-O(33) bond length is 1.52 Å. In the ninth P site, P(9) is bonded to one O(27), one O(29), one O(31), and one O(34) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Al(3,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(9)-O(27) bond length is 1.51 Å. The P(9)-O(29) bond length is 1.52 Å. The P(9)-O(31) bond length is 1.51 Å. The P(9)-O(34) bond length is 1.51 Å. In the tenth P site, P(10) is bonded to one O(38), one O(42), one O(47), and one O(48) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Mn(2,4)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(10)-O(38) bond length is 1.52 Å. The P(10)-O(42) bond length is 1.50 Å. The P(10)-O(47) bond length is 1.52 Å. The P(10)-O(48) bond length is 1.51 Å. In the eleventh P site, P(11) is bonded to one O(37), one O(40), one O(44), and one O(45) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Mn(2,4)O4 tetrahedra; a cornercorner with one Al(2,5)O4 tetrahedra; and a cornercorner with one Al(3,7)O4 tetrahedra. The P(11)-O(37) bond length is 1.51 Å. The P(11)-O(40) bond length is 1.50 Å. The P(11)-O(44) bond length is 1.53 Å. The P(11)-O(45) bond length is 1.52 Å. In the twelfth P site, P(12) is bonded to one O(39), one O(41), one O(43), and one O(46) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1,3)O4 tetrahedra; a cornercorner with one Mn(2,4)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(12)-O(39) bond length is 1.51 Å. The P(12)-O(41) bond length is 1.52 Å. The P(12)-O(43) bond length is 1.51 Å. The P(12)-O(46) bond length is 1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2,5) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(3) atom. The O(7)-Al(1,4,6,8) bond length is 1.80 Å. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(2,5) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1,3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(2,5) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(1) atom. The O(12)-Al(1,4,6,8) bond length is 1.81 Å. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(4) atom. The O(14)-Al(1,4,6,8) bond length is 1.79 Å. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(2,5) and one P(6) atom. The O(15)-Al(2,5) bond length is 1.77 Å. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(6) atom. The O(17)-Al(1,4,6,8) bond length is 1.78 Å. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Al(2,5) and one P(5) atom. The O(20)-Al(2,5) bond length is 1.76 Å. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Mn(1,3) and one P(5) atom. The O(21)-Mn(1,3) bond length is 1.77 Å. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Al(2,5) and one P(4) atom. The O(23)-Al(2,5) bond length is 1.77 Å. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(4) atom. The O(24)-Al(1,4,6,8) bond length is 1.81 Å. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(8) atom. The O(25)-Al(3,7) bond length is 1.85 Å. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(7) atom. The O(26)-Al(1,4,6,8) bond length is 1.79 Å. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Mn(1,3) and one P(9) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(8) atom. The O(28)-Mn(2,4) bond length is 1.87 Å. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(9) atom. The O(29)-Al(1,4,6,8) bond length is 1.78 Å. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(7) atom. The O(30)-Al(3,7) bond length is 1.85 Å. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(9) atom. The O(31)-Al(1,4,6,8) bond length is 1.80 Å. In the thirty-second O site, O(32) is bonded in a bent 120 degrees geometry to one Mn(1,3) and one P(8) atom. In the thirty-third O site, O(33) is bonded in a bent 150 degrees geometry to one Al(2,5) and one P(8) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(9) atom. The O(34)-Al(3,7) bond length is 1.82 Å. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Mn(1,3) and one P(7) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(7) atom. In the thirty-seventh O site, O(37) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(11) atom. The O(37)-Mn(2,4) bond length is 1.85 Å. In the thirty-eighth O site, O(38) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(10) atom. The O(38)-Al(1,4,6,8) bond length is 1.79 Å. In the thirty-ninth O site, O(39) is bonded in a bent 150 degrees geometry to one Mn(1,3) and one P(12) atom. The O(39)-Mn(1,3) bond length is 1.77 Å. In the fortieth O site, O(40) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(11) atom. The O(40)-Al(3,7) bond length is 1.87 Å. In the forty-first O site, O(41) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(12) atom. The O(41)-Al(1,4,6,8) bond length is 1.78 Å. In the forty-second O site, O(42) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(10) atom. The O(42)-Mn(2,4) bond length is 1.85 Å. In the forty-third O site, O(43) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(12) atom. The O(43)-Al(1,4,6,8) bond length is 1.80 Å. In the forty-fourth O site, O(44) is bonded in a bent 120 degrees geometry to one Mn(1,3) and one P(11) atom. The O(44)-Mn(1,3) bond length is 1.76 Å. In the forty-fifth O site, O(45) is bonded in a bent 150 degrees geometry to one Al(2,5) and one P(11) atom. The O(45)-Al(2,5) bond length is 1.77 Å. In the forty-sixth O site, O(46) is bonded in a bent 150 degrees geometry to one Mn(2,4) and one P(12) atom. The O(46)-Mn(2,4) bond length is 1.82 Å. In the forty-seventh O site, O(47) is bonded in a bent 150 degrees geometry to one Mn(1,3) and one P(10) atom. The O(47)-Mn(1,3) bond length is 1.77 Å. In the forty-eighth O site, O(48) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(10) atom. The O(48)-Al(1,4,6,8) bond length is 1.81 Å. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 8 [Mn] ,16 [Al]. The MOF has largest included sphere 5.38 A, density 1.87 g/cm3, surface area 2515.50 m2/g, accessible volume 0.21 cm3/g
PEFRUP01_clean	GdC18H9(NO2)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(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 Gd(1)-O(1) bond length is 2.27 Å. The Gd(1)-O(2) bond length is 2.42 Å. The Gd(1)-O(3) bond length is 2.37 Å. The Gd(1)-O(4) bond length is 2.39 Å. The Gd(1)-O(5) bond length is 2.28 Å. The Gd(1)-O(6) bond length is 2.37 Å. In the second Gd site, Gd(2) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Gd(2)-O(10) bond length is 2.37 Å. The Gd(2)-O(11) bond length is 2.44 Å. The Gd(2)-O(12) bond length is 2.29 Å. The Gd(2)-O(7) bond length is 2.36 Å. The Gd(2)-O(8) bond length is 2.36 Å. The Gd(2)-O(9) bond length is 2.34 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(1)-C(1) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-N(1) 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(3), one N(1), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3) 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 single-bond geometry to one C(1) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(9) atom. The C(6)-O(4) bond length is 1.23 Å. The C(6)-O(9) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one C(7), and one N(2) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(7) bond length is 1.37 Å. The C(7)-N(2) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(4) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(2) 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 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 1.48 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(10) atom. The C(12)-O(1) bond length is 1.24 Å. The C(12)-O(10) bond length is 1.23 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(3) atom. The C(13)-C(17) bond length is 1.39 Å. The C(13)-C(19) bond length is 1.39 Å. The C(13)-N(3) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(3), and one H(7) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(3) bond length is 1.39 Å. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.47 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(15) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(2), and one O(8) atom. The C(18)-O(2) bond length is 1.22 Å. The C(18)-O(8) bond length is 1.21 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(13), one C(23), and one N(4) atom. The C(19)-C(23) bond length is 1.39 Å. The C(19)-N(4) bond length is 1.39 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(4), and one H(10) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(4) bond length is 1.39 Å. The C(20)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(24) bond length is 1.48 Å. In the twenty-second C site, C(22) is bonded in a single-bond geometry to one C(21) and one H(11) atom. The C(22)-H(11) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a single-bond geometry to one C(19) and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(5), and one O(7) atom. The C(24)-O(5) bond length is 1.28 Å. The C(24)-O(7) bond length is 1.22 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one N(5) atom. The C(25)-C(29) bond length is 1.39 Å. The C(25)-C(31) bond length is 1.40 Å. The C(25)-N(5) bond length is 1.39 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(27), one N(5), and one H(13) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-N(5) bond length is 1.39 Å. The C(26)-H(13) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(30) bond length is 1.49 Å. In the twenty-eighth C site, C(28) is bonded in a single-bond geometry to one C(27) and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(25) and one H(15) atom. The C(29)-H(15) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(12), and one O(6) atom. The C(30)-O(12) bond length is 1.22 Å. The C(30)-O(6) bond length is 1.20 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(25), one C(32), and one N(6) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-N(6) bond length is 1.39 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(16) atom. The C(32)-H(16) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a single-bond geometry to one C(34) and one H(17) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-H(17) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(36) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(36) bond length is 1.47 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(6), and one H(18) atom. The C(35)-N(6) bond length is 1.39 Å. The C(35)-H(18) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(11), and one O(3) atom. The C(36)-O(11) bond length is 1.27 Å. The C(36)-O(3) bond length is 1.24 Å. There are six inequivalent N sites. In the first N site, N(6) is bonded in a bent 120 degrees geometry to one C(31) and one C(35) atom. In the second N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(2) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fourth N site, N(3) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In the fifth N site, N(4) is bonded in a bent 120 degrees geometry to one C(19) and one C(20) atom. In the sixth N site, N(5) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) 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(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(22) 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(26) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(28) 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(32) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(33) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(35) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Gd(2) and one C(6) atom. In the second O site, O(10) is bonded in a bent 120 degrees geometry to one Gd(2) and one C(12) atom. In the third O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(36) atom. In the fourth O site, O(12) is bonded in a linear geometry to one Gd(2) and one C(30) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(24) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(12) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(18) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(36) atom. In the ninth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(6) atom. In the tenth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(30) atom. In the eleventh O site, O(7) is bonded in a 2-coordinate geometry to one Gd(2) and one C(24) atom. In the twelfth O site, O(8) is bonded in a distorted linear geometry to one Gd(2) and one C(18) atom. Linkers: 12 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cn2)nc1. Metal clusters: 8 [Gd]. The MOF has largest included sphere 6.71 A, density 1.32 g/cm3, surface area 3450.36 m2/g, accessible volume 0.39 cm3/g
IHUTIQ_clean	CoC10N3H7O4(CH)2(CH2)4C4NH3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, thirty-two 02329_fluka molecules, four C4NH3 clusters, and four CoC10N3H7O4 clusters. In each C4NH3 cluster, there are eight inequivalent C sites. In the first C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-H(12) bond length is 0.93 Å. In the second C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(18) bond length is 1.48 Å. In the third C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(13) atom. The C(16)-H(13) bond length is 0.93 Å. In the fourth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(6), and one H(15) atom. The C(18)-N(6) bond length is 1.25 Å. The C(18)-H(15) bond length is 0.93 Å. In the fifth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(7), and one H(16) atom. The C(19)-C(20) bond length is 1.49 Å. The C(19)-N(7) bond length is 1.25 Å. The C(19)-H(16) bond length is 0.93 Å. In the sixth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(24) bond length is 1.37 Å. In the seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(17) atom. The C(21)-H(17) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(20) atom. The C(24)-H(20) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(6) is bonded in a distorted single-bond geometry to one C(18) and one N(7) atom. The N(6)-N(7) bond length is 1.40 Å. In the second N site, N(7) is bonded in a distorted single-bond geometry to one C(19) and one N(6) atom. There are six inequivalent H sites. In the first H site, H(20) is bonded in a single-bond geometry to one C(24) atom. In the second H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In each CoC10N3H7O4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one N(1), one N(5), one O(1), one O(6), one O(7), and one O(8) atom. The Co(1)-N(1) bond length is 2.16 Å. The Co(1)-N(5) bond length is 2.15 Å. The Co(1)-O(1) bond length is 2.01 Å. The Co(1)-O(6) bond length is 2.04 Å. The Co(1)-O(7) bond length is 2.07 Å. The Co(1)-O(8) bond length is 2.55 Å. In the second Co site, Co(2) is bonded in a distorted octahedral geometry to one N(4), one N(8), one O(2), one O(3), one O(4), and one O(5) atom. The Co(2)-N(4) bond length is 2.15 Å. The Co(2)-N(8) bond length is 2.17 Å. The Co(2)-O(2) bond length is 2.05 Å. The Co(2)-O(3) bond length is 2.35 Å. The Co(2)-O(4) bond length is 2.09 Å. The Co(2)-O(5) bond length is 2.00 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 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(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(6) atom. The C(3)-C(4) bond length is 1.41 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(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 1.36 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one H(5) atom. The C(6)-N(2) bond length is 1.26 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(8), one N(3), and one H(6) atom. The C(7)-C(8) bond length is 1.45 Å. The C(7)-N(3) bond length is 1.30 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(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.37 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 1.37 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(4), and one H(8) atom. The C(10)-N(4) bond length is 1.35 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(4), and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(4) 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(11), one C(8), and one H(10) atom. The C(12)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(11) atom. The C(13)-N(5) bond length is 1.35 Å. The C(13)-H(11) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(14) atom. The C(17)-N(5) bond length is 1.35 Å. The C(17)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(18) atom. The C(22)-N(8) bond length is 1.34 Å. The C(22)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(19) atom. The C(23)-N(8) bond length is 1.32 Å. The C(23)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(25)-O(1) bond length is 1.25 Å. The C(25)-O(2) bond length is 1.24 Å. In the eighteenth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(32)-O(3) bond length is 1.25 Å. The C(32)-O(4) bond length is 1.23 Å. In the nineteenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(33)-O(5) bond length is 1.26 Å. The C(33)-O(6) bond length is 1.27 Å. In the twentieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(40)-O(7) bond length is 1.30 Å. The C(40)-O(8) bond length is 1.23 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(6) 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 distorted single-bond geometry to one C(7) and one N(2) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(13), and one C(17) atom. In the fifth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(10), and one C(11) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Co(2), one C(22), and one C(23) 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(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(13) 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(18) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one C(25) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(25) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Co(2) and one C(32) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Co(2) and one C(32) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(33) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(33) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Co(1) and one C(40) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Co(1) and one C(40) atom. Linkers: 8 [CH]([N][N][CH]c1ccncc1)c1ccncc1 ,8 [O]C(=O)[C@H]1CC[C@@H](C([O])=O)CC1. Metal clusters: 4 O=[C]O[Co]1O[C]O[Co]2(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 4.64 A, density 1.27 g/cm3, surface area 4683.39 m2/g, accessible volume 0.26 cm3/g
GAPMUI_clean	UH(C2O3)2(CH)2(CH2)3 is Indium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules, six 02329_fluka molecules, and two UH(C2O3)2 clusters. In each UH(C2O3)2 cluster, U(1) is bonded in a hexagonal planar geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The U(1)-O(1) bond length is 2.47 Å. The U(1)-O(2) bond length is 2.43 Å. The U(1)-O(3) bond length is 2.49 Å. The U(1)-O(4) bond length is 2.45 Å. The U(1)-O(5) bond length is 2.43 Å. The U(1)-O(6) bond length is 2.51 Å. There are four inequivalent C sites. In the first C site, C(3) is bonded in a single-bond geometry to one C(8) and one H(4) atom. The C(3)-C(8) bond length is 1.52 Å. The C(3)-H(4) bond length is 1.00 Å. In the second C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(2) bond length is 1.28 Å. In the third C site, C(8) is bonded in a distorted trigonal planar geometry to one C(3), 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 1.27 Å. In the fourth 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 1.28 Å. The C(9)-O(6) bond length is 1.26 Å. H(4) is bonded in a single-bond geometry to one C(3) 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(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(1) and one C(9) atom. Linkers: 2 [O]C(=O)[C@H]1C[C@@H](C([O])=O)C[C@@H](C([O])=O)C1. Metal clusters: 2 [C]1O[U]23(O1)(O[C]O2)O[C]O3. RCSR code: hcb. The MOF has largest included sphere 4.37 A, density 2.16 g/cm3, surface area 2743.35 m2/g, accessible volume 0.24 cm3/g
MEXDEY_clean	Zn6P4O17 crystallizes in the monoclinic P2_1/c space group. There are six 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(2)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.92 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(2)-O(3) bond length is 2.01 Å. The Zn(2)-O(5) bond length is 1.92 Å. The Zn(2)-O(6) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(3)-O(2) bond length is 1.99 Å. The Zn(3)-O(4) bond length is 2.00 Å. The Zn(3)-O(8) bond length is 1.90 Å. The Zn(3)-O(9) bond length is 1.90 Å. In the fourth Zn site, Zn(4) is bonded to one O(10), one O(11), one O(12), and one O(13) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(4)O4 tetrahedra. The Zn(4)-O(10) bond length is 1.93 Å. The Zn(4)-O(11) bond length is 1.93 Å. The Zn(4)-O(12) bond length is 1.95 Å. The Zn(4)-O(13) bond length is 1.97 Å. In the fifth Zn site, Zn(5) is bonded in a 5-coordinate geometry to one Zn(6), one O(14), one O(15), one O(16), and one O(17) atom. The Zn(5)-Zn(6) bond length is 1.32 Å. The Zn(5)-O(14) bond length is 1.92 Å. The Zn(5)-O(15) bond length is 1.93 Å. The Zn(5)-O(16) bond length is 1.93 Å. The Zn(5)-O(17) bond length is 1.98 Å. In the sixth Zn site, Zn(6) is bonded in a 5-coordinate geometry to one Zn(5), one O(14), one O(15), one O(16), and one O(17) atom. The Zn(6)-O(14) bond length is 1.77 Å. The Zn(6)-O(15) bond length is 2.00 Å. The Zn(6)-O(16) bond length is 1.93 Å. The Zn(6)-O(17) bond length is 1.87 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and corners with two equivalent Zn(3)O4 tetrahedra. The P(1)-O(15) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(6) 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 to one O(1), one O(12), one O(2), and one O(7) atom to form PO4 tetrahedra that share 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 corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(12) bond length is 1.50 Å. The P(2)-O(2) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(14), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(3)-O(14) bond length is 1.51 Å. The P(3)-O(3) bond length is 1.58 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(13), and one O(16) atom to form PO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(13) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.54 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(3) 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 bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) 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(4) 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(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(4) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Zn(5), one Zn(6), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Zn(5), one Zn(6), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Zn(5), one Zn(6), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Zn(5) and one Zn(6) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 24 [Zn]. The MOF has largest included sphere 5.39 A, density 2.70 g/cm3, surface area 2129.26 m2/g, accessible volume 0.16 cm3/g
GOWVOF_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 four 02329_fluka molecules and two CdC14N4H14(OF)2 clusters. In each CdC14N4H14(OF)2 cluster, Cd(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one O(2) atom. The Cd(1)-N(1) bond length is 2.37 Å. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-O(2) bond length is 2.30 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one N(1), and one N(4) atom. The C(1)-C(11) bond length is 1.48 Å. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(4) bond length is 1.33 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(4), one N(4), and one H(4) atom. The C(2)-C(4) bond length is 1.31 Å. The C(2)-N(4) bond length is 1.42 Å. The C(2)-H(4) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(7) and one F(2) atom. The C(3)-C(7) bond length is 1.38 Å. The C(3)-F(2) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(11) atom. The C(4)-N(1) bond length is 1.44 Å. The C(4)-H(11) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one F(1) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-F(1) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(8); one H(17); and two equivalent H(5,7) atoms. The C(6)-C(8) bond length is 1.49 Å. The C(6)-H(17) bond length is 0.96 Å. Both C(6)-H(5,7) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(5) atom. The C(7)-C(12) bond length is 1.53 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(6), one N(2), and one N(3) atom. The C(8)-N(2) bond length is 1.33 Å. The C(8)-N(3) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(2), and one H(10) atom. The C(9)-C(16) bond length is 1.36 Å. The C(9)-N(2) bond length is 1.38 Å. The C(9)-H(10) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(8,12) atoms. The C(10)-N(3) bond length is 1.48 Å. Both C(10)-H(8,12) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(1); one H(3); and two equivalent H(2,6) atoms. The C(11)-H(3) bond length is 0.96 Å. Both C(11)-H(2,6) bond lengths are 0.96 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(12)-O(1) bond length is 1.23 Å. The C(12)-O(2) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(15,18) atoms. The C(13)-N(4) bond length is 1.45 Å. Both C(13)-H(15,18) bond lengths are 0.97 Å. In the fourteenth C site, C(16) is bonded in a 2-coordinate geometry to one C(9), one N(3), and one H(14) atom. The C(16)-N(3) bond length is 1.37 Å. The C(16)-H(14) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(8), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(2) atom. There are ten inequivalent H sites. In the first H site, H(2,6) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(5,7) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(8,12) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(4) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(15,18) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(12) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(5) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(3) atom. Linkers: 3 Cc1nccn1CCCCn1ccnc1C ,1 [O]C(=O)c1c(F)c(F)c(C([O])=O)c(F)c1F. Metal clusters: 2 O=[C]O[Cd]. The MOF has largest included sphere 4.48 A, density 1.23 g/cm3, surface area 4677.89 m2/g, accessible volume 0.35 cm3/g
LEVBAQ_clean	In9P14H18O56F3 crystallizes in the trigonal P-31c space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(9) atom to form InO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The In(1)-O(1) bond length is 2.11 Å. The In(1)-O(2) bond length is 2.14 Å. The In(1)-O(4) bond length is 2.08 Å. The In(1)-O(5) bond length is 2.11 Å. The In(1)-O(9) bond length is 2.11 Å. In the second In site, In(2) is bonded to six equivalent O(6) atoms to form InO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra. All In(2)-O(6) bond lengths are 2.15 Å. In the third In site, In(3) is bonded to three equivalent O(7) and three equivalent F(1) atoms to form InO3F3 octahedra that share corners with three equivalent P(2)O4 tetrahedra and a faceface with one In(3)O3F3 octahedra. All In(3)-O(7) bond lengths are 2.06 Å. All In(3)-F(1) bond lengths are 2.16 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(5) bond length is 1.50 Å. The P(1)-O(9) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one In(3)O3F3 octahedra, a cornercorner with one In(2)O6 octahedra, and a cornercorner with one In(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 41-51°. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(10) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(3)-O(10) bond length is 1.57 Å. All P(3)-O(4) bond lengths are 1.50 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one H(3) and one O(3) atom. The H(1)-H(3) bond length is 1.12 Å. 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(10) atom. The H(2)-O(10) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one H(1) and one O(8) atom. The H(3)-O(8) bond length is 0.82 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one P(3) and three equivalent H(2) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one In(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(2) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one In(3) and one P(2) atom. In the ninth O site, O(8) is bonded in a water-like geometry to one P(2) and one H(3) atom. In the tenth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. F(1) is bonded in an L-shaped geometry to two equivalent In(3) atoms. Linkers: 24 [O]P([O])(=O)O ,4 O.[H].[O]P([O])[O]. Metal clusters: 18 [In]. The MOF has largest included sphere 5.71 A, density 2.00 g/cm3, surface area 2305.57 m2/g, accessible volume 0.27 cm3/g
ROHWOC_clean	Cu(C6H4NO2)2C4H5(CH2)2C4NH4SO2 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, four isobutylene molecules, four schembl9269457 molecules, and four Cu(C6H4NO2)2 clusters. In each Cu(C6H4NO2)2 cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(2), and one O(4) atom. The Cu(1)-N(1) bond length is 2.05 Å. The Cu(1)-N(2) bond length is 2.05 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.96 Å. There are twelve inequivalent C sites. In the first C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(9)-O(1) bond length is 1.22 Å. The C(9)-O(2) bond length is 1.28 Å. In the second C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(12)-O(3) bond length is 1.20 Å. The C(12)-O(4) bond length is 1.29 Å. In the third C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(13) atom. The C(13)-N(1) bond length is 1.33 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(14) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(18) bond length is 1.47 Å. In the sixth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(15) atom. The C(16)-H(15) bond length is 0.93 Å. In the seventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(16) atom. The C(17)-N(1) bond length is 1.32 Å. The C(17)-H(16) bond length is 0.93 Å. In the eighth C site, C(18) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(22) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-C(22) bond length is 1.40 Å. In the ninth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(17) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-H(17) bond length is 0.93 Å. In the tenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one N(2), and one H(18) atom. The C(20)-N(2) bond length is 1.33 Å. The C(20)-H(18) bond length is 0.93 Å. In the eleventh C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(2), and one H(19) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-N(2) bond length is 1.34 Å. The C(21)-H(19) bond length is 0.93 Å. In the twelfth C site, C(22) is bonded in a distorted single-bond geometry to one C(18), one C(21), and one H(20) atom. The C(22)-H(20) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(17) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(20), and one C(21) atom. There are eight inequivalent H sites. In the first H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(22) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(9) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(9) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(12) atom. Linkers: 4 Cc1ccc(S(=O)(=O)N[C@@H](CCC([O])=O)C([O])=O)cc1 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.92 A, density 1.13 g/cm3, surface area 4805.45 m2/g, accessible volume 0.41 cm3/g
OCUMUX_clean	Mn2C16N2H4O13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(8), and one O(9) atom. The Mn(1)-O(11) bond length is 2.29 Å. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(8) bond length is 2.10 Å. The Mn(1)-O(9) bond length is 2.23 Å. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(7), and one O(9) atom. The Mn(2)-O(11) bond length is 2.17 Å. The Mn(2)-O(3) bond length is 2.18 Å. The Mn(2)-O(7) bond length is 2.08 Å. The Mn(2)-O(9) bond length is 2.21 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 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 1.26 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 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 1.37 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-N(1) bond length is 1.46 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 1.40 Å. The C(5)-C(8) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(16), one C(5), and one C(7) atom. The C(6)-C(16) bond length is 1.51 Å. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(2) bond length is 1.45 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(3) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(15) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) 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(10), and one O(9) atom. The C(14)-O(10) bond length is 1.25 Å. The C(14)-O(9) 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(11), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.26 Å. The C(15)-O(8) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(11), and one O(12) atom. The C(16)-O(11) bond length is 1.29 Å. The C(16)-O(12) 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 C(4), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.23 Å. The N(1)-O(6) bond length is 1.22 Å. In the second N site, N(2) is bonded in a 4-coordinate geometry to one C(9), one O(1), one O(13), and one O(4) atom. The N(2)-O(1) bond length is 1.28 Å. The N(2)-O(13) bond length is 1.27 Å. The N(2)-O(4) bond length is 1.17 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(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one N(2) and one O(13) atom. The O(1)-O(13) bond length is 0.87 Å. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(15) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(15) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(14) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(16) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one N(2) and one O(1) atom. Linkers: 8 [O]C(=O)c1c[c]c(-c2c(C([O])=O)cc(C([O])=O)cc2[N+](=O)[O-])c(C([O])=O)c1.[O][N]O[O]. Metal clusters: 16 [Mn]. The MOF has largest included sphere 5.10 A, density 1.30 g/cm3, surface area 3496.11 m2/g, accessible volume 0.35 cm3/g
ECIYEU_clean	Al3P3HO13 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(13), one O(2), one O(3), and one O(6) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(13) bond length is 1.73 Å. The Al(1)-O(2) bond length is 1.75 Å. The Al(1)-O(3) bond length is 1.74 Å. The Al(1)-O(6) bond length is 1.74 Å. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(12), one O(7), and one O(9) atom to form AlO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a cornercorner with one Al(3)O5 trigonal bipyramid. The Al(2)-O(1) bond length is 1.88 Å. The Al(2)-O(11) bond length is 1.78 Å. The Al(2)-O(12) bond length is 1.79 Å. The Al(2)-O(7) bond length is 1.79 Å. The Al(2)-O(9) bond length is 1.94 Å. In the third Al site, Al(3) is bonded to one O(10), one O(4), one O(5), one O(8), and one O(9) atom to form AlO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Al(2)O5 trigonal bipyramid. The Al(3)-O(10) bond length is 1.90 Å. The Al(3)-O(4) bond length is 1.79 Å. The Al(3)-O(5) bond length is 1.78 Å. The Al(3)-O(8) bond length is 1.86 Å. The Al(3)-O(9) bond length is 1.82 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, a cornercorner with one Al(2)O5 trigonal bipyramid, and a cornercorner with one Al(3)O5 trigonal bipyramid. The P(1)-O(11) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(1), one O(12), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(3)O5 trigonal bipyramid, and corners with two equivalent Al(2)O5 trigonal bipyramids. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(12) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O5 trigonal bipyramid, and corners with two equivalent Al(3)O5 trigonal bipyramids. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(13) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.52 Å. H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.87 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) 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(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Al(2), one Al(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. Linkers: 4 [OH] ,12 [O]P([O])([O])=O. Metal clusters: 12 [Al]. The MOF has largest included sphere 4.54 A, density 1.95 g/cm3, surface area 2481.45 m2/g, accessible volume 0.18 cm3/g
VURYIR_clean	CuC13N3H6O4 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(3), one O(1), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 1.87 Å. The Cu(1)-N(3) bond length is 2.02 Å. The Cu(1)-O(1) bond length is 1.66 Å. The Cu(1)-O(3) bond length is 2.01 Å. The Cu(1)-O(4) bond length is 2.10 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.21 Å. The C(1)-O(2) bond length is 1.22 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 N(1) atom. The C(2)-C(5) bond length is 1.34 Å. The C(2)-N(1) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(1) atom. The C(3)-C(4) bond length is 1.34 Å. The C(3)-N(1) bond length is 1.31 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 N(2), and one H(2) atom. The C(4)-N(2) bond length is 1.32 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one N(2) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-N(2) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a distorted water-like geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(3) atom. The C(7)-C(10) bond length is 1.34 Å. The C(7)-N(3) bond length is 1.33 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(4) atom. The C(8)-C(9) bond length is 1.34 Å. The C(8)-N(3) bond length is 1.34 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. The C(9)-C(11) bond length is 1.40 Å. The C(9)-C(12) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(13) 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(11), and one C(9) atom. The C(11)-C(11) bond length is 1.17 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(12)-H(5) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(13)-H(6) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(4) and one C(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(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(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(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. There are four 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 single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(6) atom. Linkers: 3 c1cc2cncc3ccc4cncc1c4c23 ,4 [O]C(=O)c1nccnc1C([O])=O. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.29 A, density 1.58 g/cm3, surface area 3669.59 m2/g, accessible volume 0.17 cm3/g
YAPLOS_clean	MnH6(C4N3)2 crystallizes in the cubic Ia-3d space group. Mn(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one N(4), one N(5), and one N(6) atom. The Mn(1)-N(1) bond length is 2.10 Å. The Mn(1)-N(2) bond length is 2.15 Å. The Mn(1)-N(4) bond length is 2.32 Å. The Mn(1)-N(5) bond length is 2.14 Å. The Mn(1)-N(6) bond length is 2.15 Å. There are eight 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 1.33 Å. The C(1)-N(2) 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 distorted bent 120 degrees geometry to one C(3), one N(2), and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(2) 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 3-coordinate geometry to one C(2), one C(7), and one N(1) atom. The C(3)-C(7) bond length is 1.44 Å. The C(3)-N(1) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(8) and one N(5) atom. The C(4)-C(8) bond length is 1.43 Å. The C(4)-N(5) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(3) atom. The C(5)-N(6) bond length is 1.37 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 N(5), one N(6), and one H(4) atom. The C(6)-N(5) bond length is 1.33 Å. The C(6)-N(6) bond length is 1.33 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 2-coordinate geometry to one C(3), one N(3), and one H(5) atom. The C(7)-N(3) bond length is 1.29 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(4), one N(4), and one H(6) atom. The C(8)-N(4) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mn(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mn(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(7) and one N(4) atom. The N(3)-N(4) bond length is 1.40 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mn(1), one C(8), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(4), and one C(6) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Mn(1), one C(5), and one C(6) 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(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. Linkers: 48 C1=NC=N/C1=C\[N][N]/C=C1/C=NC=N1. Metal clusters: 48 [Mn]. The MOF has largest included sphere 9.24 A, density 0.84 g/cm3, surface area 4296.68 m2/g, accessible volume 0.81 cm3/g
FERVEF_clean	FeAu2H4(C4N3)2(C4NH2)2 crystallizes in the trigonal R-3m space group. The structure consists of six C4NH2 clusters inside a FeAu2H4(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 1.42 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 1.45 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 1.34 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 FeAu2H4(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 2.00 Å. All Fe(1)-N(1) bond lengths are 1.94 Å. Au(1) is bonded in a linear geometry to two equivalent C(3) atoms. Both Au(1)-C(3) bond lengths are 1.99 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 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one Au(1) and one N(1) atom. The C(3)-N(1) bond length is 1.16 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: 6 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 9 [Fe] ,18 [Au]. The MOF has largest included sphere 4.52 A, density 2.04 g/cm3, surface area 2452.06 m2/g, accessible volume 0.26 cm3/g
BUVXOG_clean	FeH12(C2N)10(CH)4 crystallizes in the trigonal R-3 space group. The structure consists of thirty-six 02329_fluka molecules inside a FeH12(C2N)10 framework. In the FeH12(C2N)10 framework, Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(4), and two equivalent N(5) atoms. Both Fe(1)-N(1) bond lengths are 1.94 Å. Both Fe(1)-N(4) bond lengths are 2.01 Å. Both Fe(1)-N(5) bond lengths are 1.99 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(3), one N(1), and one N(3) atom. The C(1)-C(3) bond length is 1.44 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(3) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one N(3) atom. The C(2)-C(8) bond length is 1.45 Å. The C(2)-N(2) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one N(4) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(4) bond length is 1.37 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 bent 120 degrees geometry to one N(4) and one H(4) atom. The C(7)-N(4) bond length is 1.35 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(12), one C(2), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the seventh 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 1.36 Å. The C(9)-H(5) bond length is 0.95 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(5), and one H(6) atom. The C(10)-N(5) bond length is 1.35 Å. The C(10)-H(6) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(5), and one H(7) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-N(5) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(1) and one C(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(1), one C(3), and one C(7) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(11) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(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(9) atom. In the fourth H site, H(6) 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(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. Linkers: 6 c1ccc(C2=NN=C(c3ccncc3)[N]2)nc1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 6.83 A, density 1.27 g/cm3, surface area 4425.66 m2/g, accessible volume 0.38 cm3/g
QUSHUJ_clean	Mn2Cu3C55H39(NO3)6Mn2Cu3C56H35(NO3)6(CH)10(CH3)23 crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of forty 02329_fluka molecules, ninety-two 02329_fluka molecules, one Mn2Cu3C55H39(NO3)6 framework, and one Mn2Cu3C56H35(NO3)6 framework. In the Mn2Cu3C55H39(NO3)6 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 2.15 Å. The Mn(1)-O(4) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.19 Å. The Mn(1)-O(6) bond length is 2.08 Å. The Mn(1)-O(7) bond length is 2.18 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. The Mn(2)-O(12) bond length is 2.15 Å. The Mn(2)-O(13) bond length is 2.20 Å. The Mn(2)-O(14) bond length is 2.22 Å. The Mn(2)-O(15) bond length is 2.19 Å. The Mn(2)-O(16) bond length is 2.12 Å. The Mn(2)-O(17) bond length is 2.15 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one N(1), one N(6), one O(1), and one O(18) atom. The Cu(1)-N(1) bond length is 1.96 Å. The Cu(1)-N(6) bond length is 1.94 Å. The Cu(1)-O(1) bond length is 1.92 Å. The Cu(1)-O(18) bond length is 1.92 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one N(2), one N(4), one O(10), and one O(8) atom. The Cu(2)-N(2) bond length is 1.93 Å. The Cu(2)-N(4) bond length is 1.94 Å. The Cu(2)-O(10) bond length is 1.96 Å. The Cu(2)-O(8) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a distorted square pyramidal geometry to one N(3), one N(5), one H(36), one O(11), and one O(9) atom. The Cu(3)-N(3) bond length is 1.92 Å. The Cu(3)-N(5) bond length is 1.94 Å. The Cu(3)-H(36) bond length is 1.88 Å. The Cu(3)-O(11) bond length is 1.97 Å. The Cu(3)-O(9) bond length is 1.91 Å. There are fifty-five 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(2) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one N(1) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The C(3)-O(1) bond length is 1.28 Å. The C(3)-O(3) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(4)-C(6) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.62 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(8), and one C(9) atom. The C(5)-C(8) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.57 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(6)-H(1) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(4), one H(2), and one H(3) atom. The C(7)-H(2) bond length is 0.97 Å. The C(7)-H(3) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(5) and one H(4,45) atom. The C(8)-H(4,45) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a water-like geometry to one C(5) and two equivalent H(5,6) atoms. Both C(9)-H(5,6) bond lengths are 0.97 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(4) atom. The C(13)-N(2) bond length is 1.33 Å. The C(13)-O(4) bond length is 1.22 Å. In the eleventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(8) atom. The C(14)-O(5) bond length is 1.32 Å. The C(14)-O(8) bond length is 1.21 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one O(6) atom. The C(15)-N(3) bond length is 1.39 Å. The C(15)-O(6) bond length is 1.32 Å. In the thirteenth C site, C(16) is bonded in a 2-coordinate geometry to one O(7) and one O(9) atom. The C(16)-O(7) bond length is 1.21 Å. The C(16)-O(9) bond length is 1.36 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(19), one C(20), and one N(2) atom. The C(17)-C(19) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.39 Å. The C(17)-N(2) bond length is 1.50 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(21), one C(22), and one N(3) atom. The C(18)-C(21) bond length is 1.39 Å. The C(18)-C(22) bond length is 1.39 Å. The C(18)-N(3) bond length is 1.36 Å. In the sixteenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(23), and one C(24) atom. The C(19)-C(23) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.59 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(25), and one C(26) atom. The C(20)-C(25) bond length is 1.39 Å. The C(20)-C(26) bond length is 1.58 Å. In the eighteenth C site, C(21) is bonded in a trigonal planar geometry to one C(18), one C(30), and one C(31) atom. The C(21)-C(30) bond length is 1.39 Å. The C(21)-C(31) bond length is 1.52 Å. In the nineteenth C site, C(22) is bonded in a trigonal planar geometry to one C(18), one C(32), and one C(33) atom. The C(22)-C(32) bond length is 1.39 Å. The C(22)-C(33) bond length is 1.56 Å. In the twentieth C site, C(23) is bonded in a distorted single-bond geometry to one C(19) and one H(14) atom. The C(23)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a water-like geometry to one C(19) and two equivalent H(15,16) atoms. Both C(24)-H(15,16) bond lengths are 0.97 Å. In the twenty-second C site, C(25) is bonded in a single-bond geometry to one C(20) and one H(17) atom. The C(25)-H(17) bond length is 0.93 Å. In the twenty-third C site, C(26) is bonded in a water-like geometry to one C(20) and two equivalent H(18,19) atoms. Both C(26)-H(18,19) bond lengths are 0.97 Å. In the twenty-fourth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(4) and one O(12) atom. The C(27)-N(4) bond length is 1.29 Å. The C(27)-O(12) bond length is 1.26 Å. In the twenty-fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(37), one C(38), and one N(4) atom. The C(28)-C(37) bond length is 1.39 Å. The C(28)-C(38) bond length is 1.39 Å. The C(28)-N(4) bond length is 1.43 Å. In the twenty-sixth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(13) atom. The C(29)-O(10) bond length is 1.27 Å. The C(29)-O(13) bond length is 1.27 Å. In the twenty-seventh C site, C(30) is bonded in a single-bond geometry to one C(21) and one H(20,42) atom. The C(30)-H(20,42) bond length is 0.93 Å. In the twenty-eighth C site, C(31) is bonded in a water-like geometry to one C(21), one H(21), and one H(22) atom. The C(31)-H(21) bond length is 0.97 Å. The C(31)-H(22) bond length is 0.97 Å. In the twenty-ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(22) and one H(23) atom. The C(32)-H(23) bond length is 0.93 Å. In the thirtieth C site, C(33) is bonded in a water-like geometry to one C(22), one H(24), and one H(25) atom. The C(33)-H(24) bond length is 0.97 Å. The C(33)-H(25) bond length is 0.97 Å. In the thirty-first C site, C(37) is bonded in a trigonal planar geometry to one C(28), one C(42), and one C(43) atom. The C(37)-C(42) bond length is 1.43 Å. The C(37)-C(43) bond length is 1.39 Å. In the thirty-second C site, C(38) is bonded in a trigonal planar geometry to one C(28), one C(44), and one C(45) atom. The C(38)-C(44) bond length is 1.52 Å. The C(38)-C(45) bond length is 1.39 Å. In the thirty-third C site, C(40) is bonded in a trigonal non-coplanar geometry to one H(34), one H(35), and one H(36) atom. The C(40)-H(34) bond length is 0.96 Å. The C(40)-H(35) bond length is 0.96 Å. The C(40)-H(36) bond length is 0.96 Å. In the thirty-fourth C site, C(42) is bonded in a water-like geometry to one C(37), one H(40), and one H(41) atom. The C(42)-H(40) bond length is 0.97 Å. The C(42)-H(41) bond length is 0.97 Å. In the thirty-fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(37) and one H(20,42) atom. The C(43)-H(20,42) bond length is 0.93 Å. In the thirty-sixth C site, C(44) is bonded in a water-like geometry to one C(38) and two equivalent H(43,44) atoms. Both C(44)-H(43,44) bond lengths are 0.97 Å. In the thirty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(38) and one H(4,45) atom. The C(45)-H(4,45) bond length is 0.93 Å. In the thirty-eighth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(18) atom. The C(49)-O(14) bond length is 1.22 Å. The C(49)-O(18) bond length is 1.28 Å. In the thirty-ninth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one N(6) and one O(15) atom. The C(50)-N(6) bond length is 1.32 Å. The C(50)-O(15) bond length is 1.25 Å. In the fortieth C site, C(51) is bonded in a distorted bent 120 degrees geometry to one N(5) and one O(16) atom. The C(51)-N(5) bond length is 1.33 Å. The C(51)-O(16) bond length is 1.23 Å. In the forty-first C site, C(52) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(17) atom. The C(52)-O(11) bond length is 1.30 Å. The C(52)-O(17) bond length is 1.26 Å. In the forty-second C site, C(53) is bonded in a distorted single-bond geometry to one C(55), one C(56), and one N(6) atom. The C(53)-C(55) bond length is 1.39 Å. The C(53)-C(56) bond length is 1.39 Å. The C(53)-N(6) bond length is 1.43 Å. In the forty-third C site, C(54) is bonded in a distorted single-bond geometry to one C(57), one C(58), and one N(5) atom. The C(54)-C(57) bond length is 1.39 Å. The C(54)-C(58) bond length is 1.39 Å. The C(54)-N(5) bond length is 1.46 Å. In the forty-fourth C site, C(55) is bonded in a trigonal planar geometry to one C(53), one C(59), and one C(60) atom. The C(55)-C(59) bond length is 1.57 Å. The C(55)-C(60) bond length is 1.39 Å. In the forty-fifth C site, C(56) is bonded in a trigonal planar geometry to one C(53), one C(61), and one C(62) atom. The C(56)-C(61) bond length is 1.39 Å. The C(56)-C(62) bond length is 1.49 Å. In the forty-sixth C site, C(57) is bonded in a trigonal planar geometry to one C(54), one C(63), and one C(64) atom. The C(57)-C(63) bond length is 1.44 Å. The C(57)-C(64) bond length is 1.39 Å. In the forty-seventh C site, C(58) is bonded in a trigonal planar geometry to one C(54), one C(65), and one C(66) atom. The C(58)-C(65) bond length is 1.56 Å. The C(58)-C(66) bond length is 1.39 Å. In the forty-eighth C site, C(59) is bonded in a water-like geometry to one C(55) and two equivalent H(53,54) atoms. Both C(59)-H(53,54) bond lengths are 0.97 Å. In the forty-ninth C site, C(60) is bonded in a distorted single-bond geometry to one C(55) and one H(55) atom. The C(60)-H(55) bond length is 0.93 Å. In the fiftieth C site, C(61) is bonded in a distorted single-bond geometry to one C(56) and one H(56) atom. The C(61)-H(56) bond length is 0.93 Å. In the fifty-first C site, C(62) is bonded in a water-like geometry to one C(56), one H(57), and one H(58) atom. The C(62)-H(57) bond length is 0.97 Å. The C(62)-H(58) bond length is 0.97 Å. In the fifty-second C site, C(63) is bonded in a distorted water-like geometry to one C(57) and two equivalent H(59,60) atoms. Both C(63)-H(59,60) bond lengths are 0.97 Å. In the fifty-third C site, C(64) is bonded in a single-bond geometry to one C(57) and one H(61) atom. The C(64)-H(61) bond length is 0.93 Å. In the fifty-fourth C site, C(65) is bonded in a water-like geometry to one C(58) and two equivalent H(62,63) atoms. Both C(65)-H(62,63) bond lengths are 0.97 Å. In the fifty-fifth C site, C(66) is bonded in a distorted single-bond geometry to one C(58) and one H(64) atom. The C(66)-H(64) bond length is 0.93 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(13), and one C(17) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(15), and one C(18) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(27), and one C(28) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(51), and one C(54) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(50), and one C(53) atom. There are thirty 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 C(7) 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(4,45) is bonded in a single-bond geometry to one C(8) 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(14) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(15,16) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(18,19) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(20,42) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(34) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(35) is bonded in a single-bond geometry to one C(40) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one Cu(3) and one C(40) atom. In the nineteenth H site, H(40) is bonded in a single-bond geometry to one C(42) atom. In the twentieth H site, H(41) is bonded in a single-bond geometry to one C(42) atom. In the twenty-first H site, H(43,44) is bonded in a single-bond geometry to one C(44) atom. In the twenty-second H site, H(53,54) is bonded in a single-bond geometry to one C(59) atom. In the twenty-third H site, H(55) is bonded in a single-bond geometry to one C(60) atom. In the twenty-fourth H site, H(56) is bonded in a single-bond geometry to one C(61) atom. In the twenty-fifth H site, H(57) is bonded in a single-bond geometry to one C(62) atom. In the twenty-sixth H site, H(58) is bonded in a single-bond geometry to one C(62) atom. In the twenty-seventh H site, H(59,60) is bonded in a single-bond geometry to one C(63) atom. In the twenty-eighth H site, H(61) is bonded in a single-bond geometry to one C(64) atom. In the twenty-ninth H site, H(62,63) is bonded in a single-bond geometry to one C(65) atom. In the thirtieth H site, H(64) is bonded in a single-bond geometry to one C(66) atom. There are eighteen 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 Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Mn(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Mn(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Cu(2) and one C(14) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(16) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cu(2) and one C(29) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Cu(3) and one C(52) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Mn(2) and one C(27) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Mn(2) and one C(29) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one Mn(2) and one C(49) atom. In the fifteenth O site, O(15) is bonded in a distorted water-like geometry to one Mn(2) and one C(50) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(51) atom. In the seventeenth O site, O(17) is bonded in a water-like geometry to one Mn(2) and one C(52) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(49) atom. In the Mn2Cu3C56H35(NO3)6 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(3) is bonded in an octahedral geometry to one O(20), one O(21), one O(23), one O(24), one O(25), and one O(26) atom. The Mn(3)-O(20) bond length is 2.19 Å. The Mn(3)-O(21) bond length is 2.09 Å. The Mn(3)-O(23) bond length is 2.30 Å. The Mn(3)-O(24) bond length is 2.17 Å. The Mn(3)-O(25) bond length is 2.22 Å. The Mn(3)-O(26) bond length is 2.16 Å. In the second Mn site, Mn(4) is bonded in an octahedral geometry to one O(29), one O(30), one O(31), one O(32), one O(34), and one O(35) atom. The Mn(4)-O(29) bond length is 2.16 Å. The Mn(4)-O(30) bond length is 2.20 Å. The Mn(4)-O(31) bond length is 2.16 Å. The Mn(4)-O(32) bond length is 2.18 Å. The Mn(4)-O(34) bond length is 2.12 Å. The Mn(4)-O(35) bond length is 2.22 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one N(11), one N(7), one O(19), and one O(33) atom. The Cu(4)-N(11) bond length is 1.97 Å. The Cu(4)-N(7) bond length is 1.94 Å. The Cu(4)-O(19) bond length is 1.96 Å. The Cu(4)-O(33) bond length is 1.96 Å. In the second Cu site, Cu(5) is bonded in a rectangular see-saw-like geometry to one N(10), one N(9), one O(27), and one O(28) atom. The Cu(5)-N(10) bond length is 1.91 Å. The Cu(5)-N(9) bond length is 1.89 Å. The Cu(5)-O(27) bond length is 1.93 Å. The Cu(5)-O(28) bond length is 1.89 Å. In the third Cu site, Cu(6) is bonded in a rectangular see-saw-like geometry to one N(12), one N(8), one O(22), and one O(36) atom. The Cu(6)-N(12) bond length is 1.89 Å. The Cu(6)-N(8) bond length is 1.95 Å. The Cu(6)-O(22) bond length is 1.98 Å. The Cu(6)-O(36) bond length is 1.94 Å. There are fifty-six inequivalent C sites. In the first C site, C(73) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(20) atom. The C(73)-O(19) bond length is 1.20 Å. The C(73)-O(20) bond length is 1.31 Å. In the second C site, C(74) is bonded in a distorted bent 120 degrees geometry to one N(7) and one O(21) atom. The C(74)-N(7) bond length is 1.31 Å. The C(74)-O(21) bond length is 1.30 Å. In the third C site, C(75) is bonded in a trigonal planar geometry to one C(76), one C(80), and one C(82) atom. The C(75)-C(76) bond length is 1.39 Å. The C(75)-C(80) bond length is 1.39 Å. The C(75)-C(82) bond length is 1.58 Å. In the fourth C site, C(76) is bonded in a distorted single-bond geometry to one C(75), one C(77), and one N(7) atom. The C(76)-C(77) bond length is 1.39 Å. The C(76)-N(7) bond length is 1.49 Å. In the fifth C site, C(77) is bonded in a trigonal planar geometry to one C(76), one C(78), and one C(81) atom. The C(77)-C(78) bond length is 1.39 Å. The C(77)-C(81) bond length is 1.60 Å. In the sixth C site, C(78) is bonded in a distorted single-bond geometry to one C(77), one C(79), and one H(79) atom. The C(78)-C(79) bond length is 1.39 Å. The C(78)-H(79) bond length is 0.93 Å. In the seventh C site, C(79) is bonded in a distorted trigonal planar geometry to one C(78), one C(80), and one H(80) atom. The C(79)-C(80) bond length is 1.39 Å. The C(79)-H(80) bond length is 0.93 Å. In the eighth C site, C(80) is bonded in a distorted single-bond geometry to one C(75), one C(79), and one H(81) atom. The C(80)-H(81) bond length is 0.93 Å. In the ninth C site, C(81) is bonded in a water-like geometry to one C(77), one H(82), and one H(83) atom. The C(81)-H(82) bond length is 0.97 Å. The C(81)-H(83) bond length is 0.97 Å. In the tenth C site, C(82) is bonded in a water-like geometry to one C(75), one H(84), and one H(85) atom. The C(82)-H(84) bond length is 0.97 Å. The C(82)-H(85) bond length is 0.97 Å. In the eleventh C site, C(85) is bonded in a distorted bent 120 degrees geometry to one O(22) and one O(23) atom. The C(85)-O(22) bond length is 1.14 Å. The C(85)-O(23) bond length is 1.27 Å. In the twelfth C site, C(86) is bonded in a distorted bent 120 degrees geometry to one N(8) and one O(24) atom. The C(86)-N(8) bond length is 1.33 Å. The C(86)-O(24) bond length is 1.30 Å. In the thirteenth C site, C(87) is bonded in a water-like geometry to one C(93) and two equivalent H(92,93) atoms. The C(87)-C(93) bond length is 1.58 Å. Both C(87)-H(92,93) bond lengths are 0.97 Å. In the fourteenth C site, C(88) is bonded in a distorted single-bond geometry to one C(89), one C(93), and one N(8) atom. The C(88)-C(89) bond length is 1.39 Å. The C(88)-C(93) bond length is 1.39 Å. The C(88)-N(8) bond length is 1.30 Å. In the fifteenth C site, C(89) is bonded in a trigonal planar geometry to one C(88), one C(90), and one C(95) atom. The C(89)-C(90) bond length is 1.39 Å. The C(89)-C(95) bond length is 1.57 Å. In the sixteenth C site, C(90) is bonded in a single-bond geometry to one C(89) and one H(94) atom. The C(90)-H(94) bond length is 0.93 Å. In the seventeenth C site, C(92) is bonded in a distorted single-bond geometry to one C(93) and one H(96) atom. The C(92)-C(93) bond length is 1.39 Å. The C(92)-H(96) bond length is 0.93 Å. In the eighteenth C site, C(93) is bonded in a trigonal planar geometry to one C(87), one C(88), and one C(92) atom. In the nineteenth C site, C(95) is bonded in a water-like geometry to one C(89) and two equivalent H(100,101) atoms. Both C(95)-H(100,101) bond lengths are 0.97 Å. In the twentieth C site, C(97) is bonded in a distorted bent 120 degrees geometry to one O(26) and one O(27) atom. The C(97)-O(26) bond length is 1.37 Å. The C(97)-O(27) bond length is 1.29 Å. In the twenty-first C site, C(98) is bonded in a distorted bent 120 degrees geometry to one N(9) and one O(25) atom. The C(98)-N(9) bond length is 1.37 Å. The C(98)-O(25) bond length is 1.27 Å. In the twenty-second C site, C(99) is bonded in a distorted single-bond geometry to one C(100), one C(104), and one N(9) atom. The C(99)-C(100) bond length is 1.39 Å. The C(99)-C(104) bond length is 1.39 Å. The C(99)-N(9) bond length is 1.43 Å. In the twenty-third C site, C(100) is bonded in a trigonal planar geometry to one C(101), one C(106), and one C(99) atom. The C(100)-C(101) bond length is 1.39 Å. The C(100)-C(106) bond length is 1.56 Å. In the twenty-fourth C site, C(101) is bonded in a distorted single-bond geometry to one C(100) and one H(105) atom. The C(101)-H(105) bond length is 0.93 Å. In the twenty-fifth C site, C(103) is bonded in a distorted single-bond geometry to one C(104) and one H(107) atom. The C(103)-C(104) bond length is 1.39 Å. The C(103)-H(107) bond length is 0.93 Å. In the twenty-sixth C site, C(104) is bonded in a trigonal planar geometry to one C(103), one C(105), and one C(99) atom. The C(104)-C(105) bond length is 1.59 Å. In the twenty-seventh C site, C(105) is bonded in a water-like geometry to one C(104) and two equivalent H(108,109) atoms. Both C(105)-H(108,109) bond lengths are 0.97 Å. In the twenty-eighth C site, C(106) is bonded in a water-like geometry to one C(100), one H(110), and one H(111) atom. The C(106)-H(110) bond length is 0.97 Å. The C(106)-H(111) bond length is 0.97 Å. In the twenty-ninth C site, C(109) is bonded in a distorted bent 120 degrees geometry to one O(28) and one O(29) atom. The C(109)-O(28) bond length is 1.33 Å. The C(109)-O(29) bond length is 1.19 Å. In the thirtieth C site, C(110) is bonded in a distorted bent 120 degrees geometry to one N(10) and one O(30) atom. The C(110)-N(10) bond length is 1.33 Å. The C(110)-O(30) bond length is 1.22 Å. In the thirty-first C site, C(111) is bonded in a distorted single-bond geometry to one C(112), one C(116), and one N(10) atom. The C(111)-C(112) bond length is 1.40 Å. The C(111)-C(116) bond length is 1.46 Å. The C(111)-N(10) bond length is 1.44 Å. In the thirty-second C site, C(112) is bonded in a trigonal planar geometry to one C(111), one C(113), and one C(117) atom. The C(112)-C(113) bond length is 1.41 Å. The C(112)-C(117) bond length is 1.51 Å. In the thirty-third C site, C(113) is bonded in a bent 120 degrees geometry to one C(112) and one C(114) atom. The C(113)-C(114) bond length is 1.45 Å. In the thirty-fourth C site, C(114) is bonded in a bent 120 degrees geometry to one C(113) and one C(115) atom. The C(114)-C(115) bond length is 1.31 Å. In the thirty-fifth C site, C(115) is bonded in a bent 120 degrees geometry to one C(114) and one C(116) atom. The C(115)-C(116) bond length is 1.37 Å. In the thirty-sixth C site, C(116) is bonded in a trigonal planar geometry to one C(111), one C(115), and one C(118) atom. The C(116)-C(118) bond length is 1.52 Å. In the thirty-seventh C site, C(117) is bonded in a water-like geometry to one C(112) and two equivalent H(118,119) atoms. Both C(117)-H(118,119) bond lengths are 0.97 Å. In the thirty-eighth C site, C(118) is bonded in a water-like geometry to one C(116), one H(120), and one H(121) atom. The C(118)-H(120) bond length is 0.97 Å. The C(118)-H(121) bond length is 0.97 Å. In the thirty-ninth C site, C(121) is bonded in a distorted bent 120 degrees geometry to one O(32) and one O(33) atom. The C(121)-O(32) bond length is 1.24 Å. The C(121)-O(33) bond length is 1.31 Å. In the fortieth C site, C(122) is bonded in a distorted bent 120 degrees geometry to one N(11) and one O(31) atom. The C(122)-N(11) bond length is 1.27 Å. The C(122)-O(31) bond length is 1.30 Å. In the forty-first C site, C(123) is bonded in a distorted single-bond geometry to one C(124), one C(128), and one N(11) atom. The C(123)-C(124) bond length is 1.39 Å. The C(123)-C(128) bond length is 1.39 Å. The C(123)-N(11) bond length is 1.39 Å. In the forty-second C site, C(124) is bonded in a trigonal planar geometry to one C(123), one C(125), and one C(130) atom. The C(124)-C(125) bond length is 1.39 Å. The C(124)-C(130) bond length is 1.53 Å. In the forty-third C site, C(125) is bonded in a distorted single-bond geometry to one C(124) and one H(128) atom. The C(125)-H(128) bond length is 0.93 Å. In the forty-fourth C site, C(127) is bonded in a distorted single-bond geometry to one C(128) and one H(130) atom. The C(127)-C(128) bond length is 1.39 Å. The C(127)-H(130) bond length is 0.93 Å. In the forty-fifth C site, C(128) is bonded in a trigonal planar geometry to one C(123), one C(127), and one C(129) atom. The C(128)-C(129) bond length is 1.52 Å. In the forty-sixth C site, C(129) is bonded in a water-like geometry to one C(128) and two equivalent H(131,132) atoms. Both C(129)-H(131,132) bond lengths are 0.97 Å. In the forty-seventh C site, C(130) is bonded in a water-like geometry to one C(124) and two equivalent H(133,134) atoms. Both C(130)-H(133,134) bond lengths are 0.97 Å. In the forty-eighth C site, C(133) is bonded in a distorted bent 120 degrees geometry to one O(35) and one O(36) atom. The C(133)-O(35) bond length is 1.27 Å. The C(133)-O(36) bond length is 1.34 Å. In the forty-ninth C site, C(134) is bonded in a distorted bent 120 degrees geometry to one N(12) and one O(34) atom. The C(134)-N(12) bond length is 1.41 Å. The C(134)-O(34) bond length is 1.22 Å. In the fiftieth C site, C(135) is bonded in a distorted trigonal planar geometry to one C(136), one C(140), and one N(12) atom. The C(135)-C(136) bond length is 1.39 Å. The C(135)-C(140) bond length is 1.39 Å. The C(135)-N(12) bond length is 1.56 Å. In the fifty-first C site, C(136) is bonded in a trigonal planar geometry to one C(135), one C(137), and one C(141) atom. The C(136)-C(137) bond length is 1.39 Å. The C(136)-C(141) bond length is 1.60 Å. In the fifty-second C site, C(137) is bonded in a single-bond geometry to one C(136) and one H(141) atom. The C(137)-H(141) bond length is 0.93 Å. In the fifty-third C site, C(139) is bonded in a distorted single-bond geometry to one C(140) and one H(143) atom. The C(139)-C(140) bond length is 1.39 Å. The C(139)-H(143) bond length is 0.93 Å. In the fifty-fourth C site, C(140) is bonded in a trigonal planar geometry to one C(135), one C(139), and one C(142) atom. The C(140)-C(142) bond length is 1.63 Å. In the fifty-fifth C site, C(141) is bonded in a water-like geometry to one C(136), one H(144), and one H(145) atom. The C(141)-H(144) bond length is 0.97 Å. The C(141)-H(145) bond length is 0.97 Å. In the fifty-sixth C site, C(142) is bonded in a water-like geometry to one C(140) and two equivalent H(146,147) atoms. Both C(142)-H(146,147) bond lengths are 0.97 Å. There are six inequivalent N sites. In the first N site, N(7) is bonded in a trigonal planar geometry to one Cu(4), one C(74), and one C(76) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Cu(6), one C(86), and one C(88) atom. In the third N site, N(9) is bonded in a trigonal planar geometry to one Cu(5), one C(98), and one C(99) atom. In the fourth N site, N(10) is bonded in a trigonal planar geometry to one Cu(5), one C(110), and one C(111) atom. In the fifth N site, N(11) is bonded in a trigonal planar geometry to one Cu(4), one C(122), and one C(123) atom. In the sixth N site, N(12) is bonded in a trigonal planar geometry to one Cu(6), one C(134), and one C(135) atom. There are twenty-eight inequivalent H sites. In the first H site, H(79) is bonded in a single-bond geometry to one C(78) atom. In the second H site, H(80) is bonded in a single-bond geometry to one C(79) atom. In the third H site, H(81) is bonded in a single-bond geometry to one C(80) atom. In the fourth H site, H(82) is bonded in a single-bond geometry to one C(81) atom. In the fifth H site, H(83) is bonded in a single-bond geometry to one C(81) atom. In the sixth H site, H(84) is bonded in a single-bond geometry to one C(82) atom. In the seventh H site, H(85) is bonded in a single-bond geometry to one C(82) atom. In the eighth H site, H(92,93) is bonded in a single-bond geometry to one C(87) atom. In the ninth H site, H(94) is bonded in a single-bond geometry to one C(90) atom. In the tenth H site, H(96) is bonded in a single-bond geometry to one C(92) atom. In the eleventh H site, H(100,101) is bonded in a single-bond geometry to one C(95) atom. In the twelfth H site, H(105) is bonded in a single-bond geometry to one C(101) atom. In the thirteenth H site, H(107) is bonded in a single-bond geometry to one C(103) atom. In the fourteenth H site, H(108,109) is bonded in a single-bond geometry to one C(105) atom. In the fifteenth H site, H(110) is bonded in a single-bond geometry to one C(106) atom. In the sixteenth H site, H(111) is bonded in a single-bond geometry to one C(106) atom. In the seventeenth H site, H(118,119) is bonded in a single-bond geometry to one C(117) atom. In the eighteenth H site, H(120) is bonded in a single-bond geometry to one C(118) atom. In the nineteenth H site, H(121) is bonded in a single-bond geometry to one C(118) atom. In the twentieth H site, H(128) is bonded in a single-bond geometry to one C(125) atom. In the twenty-first H site, H(130) is bonded in a single-bond geometry to one C(127) atom. In the twenty-second H site, H(131,132) is bonded in a single-bond geometry to one C(129) atom. In the twenty-third H site, H(133,134) is bonded in a single-bond geometry to one C(130) atom. In the twenty-fourth H site, H(141) is bonded in a single-bond geometry to one C(137) atom. In the twenty-fifth H site, H(143) is bonded in a single-bond geometry to one C(139) atom. In the twenty-sixth H site, H(144) is bonded in a single-bond geometry to one C(141) atom. In the twenty-seventh H site, H(145) is bonded in a single-bond geometry to one C(141) atom. In the twenty-eighth H site, H(146,147) is bonded in a single-bond geometry to one C(142) atom. There are eighteen inequivalent O sites. In the first O site, O(19) is bonded in a water-like geometry to one Cu(4) and one C(73) atom. In the second O site, O(20) is bonded in a water-like geometry to one Mn(3) and one C(73) atom. In the third O site, O(21) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(74) atom. In the fourth O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(85) atom. In the fifth O site, O(23) is bonded in a distorted water-like geometry to one Mn(3) and one C(85) atom. In the sixth O site, O(24) is bonded in a water-like geometry to one Mn(3) and one C(86) atom. In the seventh O site, O(25) is bonded in a distorted water-like geometry to one Mn(3) and one C(98) atom. In the eighth O site, O(26) is bonded in a water-like geometry to one Mn(3) and one C(97) atom. In the ninth O site, O(27) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(97) atom. In the tenth O site, O(28) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(109) atom. In the eleventh O site, O(29) is bonded in a water-like geometry to one Mn(4) and one C(109) atom. In the twelfth O site, O(30) is bonded in a distorted water-like geometry to one Mn(4) and one C(110) atom. In the thirteenth O site, O(31) is bonded in a water-like geometry to one Mn(4) and one C(122) atom. In the fourteenth O site, O(32) is bonded in a water-like geometry to one Mn(4) and one C(121) atom. In the fifteenth O site, O(33) is bonded in a water-like geometry to one Cu(4) and one C(121) atom. In the sixteenth O site, O(34) is bonded in a water-like geometry to one Mn(4) and one C(134) atom. In the seventeenth O site, O(35) is bonded in a water-like geometry to one Mn(4) and one C(133) atom. In the eighteenth O site, O(36) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(133) atom. Linkers: 44 CCc1cccc(CC)c1[N]C(=O)C([O])=O ,4 CCc1[c][c][c]c(CC)c1[N]C(=O)C([O])=O. Metal clusters: 16 [Mn] ,24 [Cu]. The MOF has largest included sphere 7.15 A, density 0.90 g/cm3, surface area 4918.77 m2/g, accessible volume 0.66 cm3/g
CADZIT_clean	ZnC12H8(NO3)2(CH3)2(C4NH2)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules; four 1,2-bis(2-methylprop-2-enyl)hydrazine molecules; and four ZnC12H8(NO3)2 clusters. In each ZnC12H8(NO3)2 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Zn(1)-N(1) bond lengths are 2.04 Å. Both Zn(1)-O(1) bond lengths are 1.95 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 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 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(8) is bonded in a bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(8)-C(9) bond length is 1.48 Å. The C(8)-O(1) bond length is 1.26 Å. The C(8)-O(2) bond length is 1.23 Å. In the fourth C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one O(3) atom. The C(11)-C(9) bond length is 1.39 Å. The C(11)-O(3) bond length is 1.36 Å. In the fifth 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 1.38 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(10)-H(8) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one O(3) atom. The H(9)-O(3) bond length is 0.82 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(8) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(11) and one H(9) atom. Linkers: 2 [O]C(=O)c1cc(O)c(C([O])=O)cc1O ,1 [CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]N=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]/[C]=[C]\[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]O.[C][CH].[C][C].[C][C].[C][C].[C][C].[C][C]/C=C\N=[CH].[C][C][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[O][Zn].[O][Zn]O[C]=O.[Zn].[Zn].[Zn] ,1 [CH2].[CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N([CH])[Zn].[C]N=[C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]/C=[C]\[C].[C][C][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[O][Zn].[O][Zn].[Zn].[Zn].[Zn]. Metal clusters: 2 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.18 A, density 1.26 g/cm3, surface area 4995.06 m2/g, accessible volume 0.33 cm3/g
ODODES_clean	Zn3Si2H34(C7O2)8 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Zn3Si2H34(C7O2)8 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(6) bond length is 1.97 Å. The Zn(1)-O(7) bond length is 1.92 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing ZnO6 octahedra. Both Zn(2)-O(2) bond lengths are 2.05 Å. Both Zn(2)-O(4) bond lengths are 2.00 Å. Both Zn(2)-O(6) bond lengths are 2.29 Å. Si(1) is bonded in a tetrahedral geometry to one C(10), one C(19), one C(20), and one C(5) atom. The Si(1)-C(10) bond length is 1.87 Å. The Si(1)-C(19) bond length is 1.89 Å. The Si(1)-C(20) bond length is 1.87 Å. The Si(1)-C(5) bond length is 1.88 Å. There are twenty-eight inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-C(2) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 1.25 Å. In the third C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(9) atom. The C(8)-C(12) bond length is 1.37 Å. The C(8)-C(13) bond length is 1.50 Å. The C(8)-C(9) bond length is 1.38 Å. In the fourth 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 0.95 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one Si(1), one C(11), and one C(28) atom. The C(10)-C(11) bond length is 1.42 Å. The C(10)-C(28) bond length is 1.39 Å. In the sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. In the seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(8), 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 1.31 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(7,17) atom. The C(11)-H(7,17) bond length is 0.95 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one H(9) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(19) bond length is 1.38 Å. The C(14)-H(9) bond length is 0.95 Å. In the tenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one H(10) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-H(10) bond length is 0.95 Å. In the eleventh 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 1.38 Å. The C(4)-H(3) bond length is 0.95 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(19) is bonded in a trigonal planar geometry to one Si(1), one C(14), and one C(18) atom. In the fourteenth C site, C(20) is bonded in a trigonal planar geometry to one Si(1), one C(23), and one C(26) atom. The C(20)-C(23) bond length is 1.39 Å. The C(20)-C(26) bond length is 1.39 Å. In the fifteenth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(25) atom. The C(21)-C(22) bond length is 1.50 Å. The C(21)-C(24) bond length is 1.39 Å. The C(21)-C(25) bond length is 1.39 Å. In the sixteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(7), and one O(8) atom. The C(22)-O(7) bond length is 1.25 Å. The C(22)-O(8) bond length is 1.20 Å. In the seventeenth C site, C(23) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(23)-H(13) bond length is 0.95 Å. In the eighteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(24)-H(14) bond length is 0.95 Å. In the nineteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(25)-H(15) bond length is 0.95 Å. In the twentieth C site, C(26) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(26)-H(16) bond length is 0.95 Å. In the twenty-first C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(7)-C(2) bond length is 1.36 Å. The C(7)-H(5) bond length is 0.95 Å. In the twenty-second C site, C(28) is bonded in a distorted single-bond geometry to one C(10) and one H(7,17) atom. The C(28)-H(7,17) bond length is 0.95 Å. In the twenty-third C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(4) atom. The C(27)-C(16) bond length is 1.50 Å. The C(27)-O(3) bond length is 1.26 Å. The C(27)-O(4) bond length is 1.25 Å. In the twenty-fourth C site, C(5) is bonded in a trigonal planar geometry to one Si(1), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.39 Å. In the twenty-fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the twenty-sixth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(27) atom. The C(16)-C(17) bond length is 1.40 Å. In the twenty-seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(17)-H(11) bond length is 0.95 Å. In the twenty-eighth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), 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 O(8) atom. The H(1)-O(8) 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(7,17) 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(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(24) 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 eight inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one C(13) atom. In the second O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(13) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(22) atom. In the fourth O site, O(8) is bonded in a water-like geometry to one C(22) and one H(1) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(27) atom. Linkers: 4 [O]C(=O)c1ccc([Si](c2ccc(C([O])=O)cc2)(c2ccc(C([O])=O)cc2)c2ccc(C(=O)O)cc2)cc1. Metal clusters: 2 O=[C]O[Zn@]1(O[C]O)O[C]O[Zn]2(O[C]O[Zn@@](O[C]O)(O[C]=O)O[C]O2)O[C]O1. The MOF has largest included sphere 6.14 A, density 0.99 g/cm3, surface area 4254.52 m2/g, accessible volume 0.54 cm3/g
HAKCIG_clean	CuC18H10S2(NO)4 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve CuC18H10S2(NO)4 clusters. In four of the CuC18H10S2(NO)4 clusters, Cu(2) is bonded in a distorted octahedral geometry to two equivalent N(2), two equivalent N(5), and two equivalent O(5) atoms. Both Cu(2)-N(2) bond lengths are 2.15 Å. Both Cu(2)-N(5) bond lengths are 2.31 Å. Both Cu(2)-O(5) bond lengths are 1.94 Å. There are nine inequivalent C sites. In the first C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3,4) atom. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(3,4) bond length is 0.95 Å. In the second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3,4) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(3,4) bond length is 0.95 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(5), and one O(6) atom. The C(19)-C(20) bond length is 1.50 Å. The C(19)-O(5) bond length is 1.28 Å. The C(19)-O(6) bond length is 1.24 Å. In the fourth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one N(5) atom. The C(20)-C(21) bond length is 1.35 Å. The C(20)-N(5) bond length is 1.38 Å. In the fifth C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one H(11), and one S(3) atom. The C(21)-H(11) bond length is 0.95 Å. The C(21)-S(3) bond length is 1.70 Å. In the sixth C site, C(22) is bonded in a distorted single-bond geometry to one C(23), one N(5), and one S(3) atom. The C(22)-C(23) bond length is 1.47 Å. The C(22)-N(5) bond length is 1.31 Å. The C(22)-S(3) bond length is 1.73 Å. In the seventh C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(27) bond length is 1.39 Å. In the eighth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(12,15) atom. The C(24)-H(12,15) bond length is 0.95 Å. In the ninth C site, C(27) is bonded in a distorted single-bond geometry to one C(23) and one H(12,15) atom. The C(27)-H(12,15) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a 3-coordinate geometry to one Cu(2), one C(20), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(7), and one C(8) atom. There are three inequivalent H sites. In the first H site, H(3,4) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(12,15) is bonded in a single-bond geometry to one C(24) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(21) atom. S(3) is bonded in an L-shaped geometry to one C(21) and one C(22) atom. There are two inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(19) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(19) atom. In eight of the CuC18H10S2(NO)4 clusters, Cu(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(6), one O(1), and one O(3) atom. The Cu(1)-N(3) bond length is 2.07 Å. The Cu(1)-N(4) bond length is 2.02 Å. The Cu(1)-N(6) bond length is 2.26 Å. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.97 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(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 second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-N(1) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one H(1), and one S(1) atom. The C(3)-H(1) bond length is 0.95 Å. The C(3)-S(1) bond length is 1.70 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5), one N(1), and one S(1) atom. The C(4)-C(5) bond length is 1.47 Å. The C(4)-N(1) bond length is 1.29 Å. The C(4)-S(1) bond length is 1.74 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 1.40 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 0.95 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(10)-C(11) bond length is 1.49 Å. The C(10)-O(3) bond length is 1.28 Å. The C(10)-O(4) bond length is 1.23 Å. In the eighth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(3) bond length is 1.38 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one H(6), and one S(2) atom. The C(12)-H(6) bond length is 0.95 Å. The C(12)-S(2) bond length is 1.70 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one N(3), and one S(2) atom. The C(13)-C(14) bond length is 1.47 Å. The C(13)-N(3) bond length is 1.32 Å. The C(13)-S(2) bond length is 1.72 Å. In the eleventh 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 1.38 Å. The C(14)-C(18) bond length is 1.39 Å. In the twelfth 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 0.95 Å. In the thirteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(10) atom. The C(18)-H(10) bond length is 0.95 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(8) atom. The C(16)-N(4) bond length is 1.33 Å. The C(16)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(9) atom. The C(17)-N(4) bond length is 1.34 Å. The C(17)-H(9) bond length is 0.95 Å. In the sixteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(13,14) atom. The C(25)-N(6) bond length is 1.33 Å. The C(25)-H(13,14) bond length is 0.95 Å. In the seventeenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(13,14) atom. The C(26)-N(6) bond length is 1.34 Å. The C(26)-H(13,14) bond length is 0.95 Å. In the eighteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(2) and one C(4) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(11), and one C(13) 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(17) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(25), and one C(26) atom. There are nine 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(6) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(18) 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(8) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(13,14) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(3) and one C(4) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(12) and one C(13) atom. There are four 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 single-bond geometry to 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(10) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(10) atom. Linkers: 10 [O]C(=O)c1csc(-c2ccncc2)n1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 5.40 A, density 1.39 g/cm3, surface area 4240.23 m2/g, accessible volume 0.30 cm3/g
ASOHUL_clean	VC8O5 crystallizes in the orthorhombic Pnma 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 55°. Both V(1)-O(1) bond lengths are 2.00 Å. Both V(1)-O(2) bond lengths are 2.00 Å. Both V(1)-O(3) bond lengths are 1.93 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) and one C(4) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(4) 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(5) atom. The C(2)-C(5) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(3)-C(4) bond length is 1.50 Å. Both C(3)-O(1) bond lengths are 1.26 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 trigonal planar geometry to one C(6) and two equivalent C(2) atoms. The C(5)-C(6) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(2) atoms. Both C(6)-O(2) bond lengths are 1.26 Å. 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(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. Linkers: 4 [O]C(=O)c1[c][c]c(C([O])=O)[c][c]1. Metal clusters: 4 [V]. RCSR code: lvt. The MOF has largest included sphere 6.56 A, density 1.04 g/cm3, surface area 3790.32 m2/g, accessible volume 0.52 cm3/g
QEZYUR_clean	Sm3S7O29 crystallizes in the trigonal P31c space group. Sm(1) is bonded in a 9-coordinate geometry to one O(11), one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(9) atoms. The Sm(1)-O(11) bond length is 2.52 Å. The Sm(1)-O(2) bond length is 2.35 Å. The Sm(1)-O(4) bond length is 2.39 Å. The Sm(1)-O(5) bond length is 2.46 Å. The Sm(1)-O(6) bond length is 2.50 Å. The Sm(1)-O(7) bond length is 2.57 Å. The Sm(1)-O(8) bond length is 2.46 Å. There is one shorter (2.50 Å) and one longer (2.66 Å) Sm(1)-O(9) bond length. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The S(1)-O(1) bond length is 1.45 Å. The S(1)-O(2) bond length is 1.47 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(4) bond length is 1.48 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. The S(2)-O(5) bond length is 1.49 Å. The S(2)-O(6) bond length is 1.47 Å. The S(2)-O(7) bond length is 1.49 Å. The S(2)-O(8) bond length is 1.49 Å. In the third S site, S(3) is bonded in a tetrahedral geometry to one O(10) and three equivalent O(9) atoms. The S(3)-O(10) bond length is 1.43 Å. All S(3)-O(9) bond lengths are 1.50 Å. There are eleven inequivalent O sites. In the first O site, O(10) is bonded in a single-bond geometry to one S(3) atom. In the second O site, O(11) is bonded in a trigonal non-coplanar geometry to three equivalent Sm(1) atoms. In the third O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Sm(1) and one S(1) atom. In the fifth O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one S(1) atom. In the seventh O site, O(5) is bonded in a distorted water-like geometry to one Sm(1) and one S(2) atom. In the eighth O site, O(6) is bonded in a distorted single-bond geometry to one Sm(1) and one S(2) atom. In the ninth O site, O(7) is bonded in a distorted single-bond geometry to one Sm(1) and one S(2) atom. In the tenth O site, O(8) is bonded in a distorted water-like geometry to one Sm(1) and one S(2) atom. In the eleventh O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Sm(1) and one S(3) atom. Linkers: 14 [O]S([O])(=O)=O. Metal clusters: 6 [Sm]. The MOF has largest included sphere 4.42 A, density 2.10 g/cm3, surface area 2331.26 m2/g, accessible volume 0.25 cm3/g
CUKXIR_clean	Mn3H4(C5O4)4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Mn(1)-O(2) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.22 Å. The Mn(1)-O(4) bond length is 2.22 Å. The Mn(1)-O(5) bond length is 2.20 Å. The Mn(1)-O(6) bond length is 2.19 Å. The Mn(1)-O(7) bond length is 2.13 Å. In the second Mn site, Mn(2) is bonded in an L-shaped geometry to two equivalent O(8) atoms. Both Mn(2)-O(8) bond lengths are 2.12 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. 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(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 1.39 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 1.52 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 1.40 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 1.41 Å. The C(5)-C(9) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(7) atom. The C(6)-C(10) bond length is 1.51 Å. The C(6)-C(7) bond length is 1.39 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(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), 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. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) 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 single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Mn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees 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. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(10) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.25 A, density 1.37 g/cm3, surface area 3519.34 m2/g, accessible volume 0.31 cm3/g