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EQOCES01_clean	CoH6(C3N2)2 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(8) atom. The Co(1)-N(1) bond length is 1.98 Å. The Co(1)-N(3) bond length is 1.97 Å. The Co(1)-N(5) bond length is 1.98 Å. The Co(1)-N(8) bond length is 1.98 Å. In the second Co site, Co(2) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(6), and one N(7) atom. The Co(2)-N(2) bond length is 1.97 Å. The Co(2)-N(4) bond length is 1.98 Å. The Co(2)-N(6) bond length is 1.99 Å. The Co(2)-N(7) bond length is 1.97 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 0.90 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.34 Å. The C(2)-H(2) bond length is 0.84 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 1.31 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.84 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(4)-N(3) bond length is 1.36 Å. The C(4)-H(4) bond length is 0.80 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(5) atom. The C(5)-N(4) bond length is 1.36 Å. The C(5)-H(5) bond length is 0.86 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(6) atom. The C(6)-N(3) bond length is 1.33 Å. The C(6)-N(4) bond length is 1.31 Å. The C(6)-H(6) bond length is 0.86 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(7) atom. The C(7)-N(5) bond length is 1.35 Å. The C(7)-H(7) bond length is 0.83 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(8) atom. The C(8)-N(6) bond length is 1.35 Å. The C(8)-H(8) bond length is 0.86 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(9) atom. The C(9)-N(5) bond length is 1.33 Å. The C(9)-N(6) bond length is 1.31 Å. The C(9)-H(9) bond length is 0.87 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(10) atom. The C(10)-N(7) bond length is 1.35 Å. The C(10)-H(10) bond length is 0.89 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(11) atom. The C(11)-N(8) bond length is 1.35 Å. The C(11)-H(11) bond length is 0.87 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(12) atom. The C(12)-N(7) bond length is 1.32 Å. The C(12)-N(8) bond length is 1.33 Å. The C(12)-H(12) bond length is 0.89 Å. There are eight 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(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(4), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(1), one C(7), and one C(9) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(2), one C(8), and one C(9) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Co(2), one C(10), and one C(12) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Co(1), one C(11), and one C(12) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. Linkers: 22 C1=CN=C[N]1 ,10 [CH]1C=NC=N1. Metal clusters: 16 [Co]. The MOF has largest included sphere 5.49 A, density 1.09 g/cm3, surface area 4242.77 m2/g, accessible volume 0.49 cm3/g
HADYAP_clean	UCoC6O7 crystallizes in the triclinic P-1 space group. U(1) is bonded in a pentagonal planar geometry to one O(2), one O(3), one O(5), and two equivalent O(7) atoms. The U(1)-O(2) bond length is 2.37 Å. The U(1)-O(3) bond length is 2.39 Å. The U(1)-O(5) bond length is 2.37 Å. There is one shorter (2.30 Å) and one longer (2.32 Å) U(1)-O(7) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Co(1)-O(1) bond lengths are 2.11 Å. In the second Co site, Co(2) is bonded in a linear geometry to two equivalent O(4) atoms. Both Co(2)-O(4) bond lengths are 2.10 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-C(3) bond length is 1.40 Å. The C(1)-C(5) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) 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(4), and one C(5) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-C(5) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), 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. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(5)-C(6) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.26 Å. The C(6)-O(6) bond length is 1.22 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 Co(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh O site, O(7) is bonded in a water-like geometry to two equivalent U(1) atoms. Linkers: 1 [O]C(=O)c1c(C([O])=O)c(C([O])=O)c(C([O])=O)c(C([O])=O)c1C([O])=O. Metal clusters: 2 [U] ,2 [Co]. The MOF has largest included sphere 4.00 A, density 2.36 g/cm3, surface area 2026.22 m2/g, accessible volume 0.18 cm3/g
ZISNEW_clean	CuC21H7O4 crystallizes in the hexagonal P6_3/mmc space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are fourteen inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(4) atom. Both C(8)-C(2) bond lengths are 1.38 Å. The C(8)-H(4) bond length is 0.93 Å. In the second C site, C(9) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(3) atoms. The C(9)-C(10) bond length is 1.52 Å. Both C(9)-C(3) bond lengths are 1.38 Å. In the third C site, C(10) is bonded in a 5-coordinate geometry to one C(9), two equivalent C(4), and two equivalent C(5) atoms. Both C(10)-C(4) bond lengths are 1.44 Å. Both C(10)-C(5) bond lengths are 1.39 Å. In the fourth C site, C(11) is bonded in a 5-coordinate geometry to one C(11), two equivalent C(6), and two equivalent C(7) atoms. The C(11)-C(11) bond length is 1.50 Å. Both C(11)-C(6) bond lengths are 1.55 Å. Both C(11)-C(7) bond lengths are 1.23 Å. In the fifth C site, C(12) is bonded in a tetrahedral geometry to one C(13), one C(14), and two equivalent C(7) atoms. The C(12)-C(13) bond length is 1.53 Å. The C(12)-C(14) bond length is 1.50 Å. Both C(12)-C(7) bond lengths are 1.56 Å. In the sixth C site, C(13) is bonded in a single-bond geometry to one C(12) atom. In the seventh C site, C(14) is bonded in a water-like geometry to one C(12) and one C(14) atom. The C(14)-C(14) bond length is 1.44 Å. In the eighth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the ninth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.39 Å. In the tenth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(9), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the eleventh C site, C(4) is bonded in a distorted single-bond geometry to one C(10) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the twelfth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(10) and one C(7) atom. The C(5)-C(7) bond length is 1.47 Å. In the thirteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(11) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(7) is bonded in a 4-coordinate geometry to one C(11), one C(12), one C(5), and one C(7) atom. The C(7)-C(7) bond length is 1.13 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 2 [C][C@]12[C][C][C@]3([C])[C@]45[C@@]6([CH][C@@H]7[C@]89[C@H]([CH])[C@]84[C@]79[C@@]165)[C@]14[CH][C@H]5[C@@]67[C@@H]([CH])[C@@]68[C@@]57[C@]21[C@]348.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,1 [C][C@]12[C][C][C@]3([C])[C@]45[C@@]6([CH][C@@H]7[C@@]89[C@H]([CH])[C@]84[C@]79[C@@]165)[C@]14[CH][C@H]5[C@]67[C@@H]([CH])[C@@]68[C@@]57[C@]21[C@]348.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,2 [C][C@]12[C][C][C@]3([C])[C@]45[C@@]6([CH][C@@H]7[C@@]89[C@H]([CH])[C@]84[C@]79[C@@]165)[C@]14[CH][C@H]5[C@@]67[C@@H]([CH])[C@@]68[C@@]57[C@]21[C@]348.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,1 [C][C@]12[C][C][C@]3([C])[C@]45[C@@]6([CH][C@@H]7[C@]89[C@H]([CH])[C@]84[C@]79[C@@]165)[C@]14[CH][C@H]5[C@]67[C@@H]([CH])[C@@]68[C@@]57[C@]21[C@]348.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssa. The MOF has largest included sphere 10.95 A, density 0.76 g/cm3, surface area 3777.78 m2/g, accessible volume 0.94 cm3/g
SETXEW_clean	Mo10Zn3C24H26(N9O10)2 crystallizes in the monoclinic C2/c space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(8), and one O(9) atom. The Mo(1)-O(1) bond length is 1.73 Å. The Mo(1)-O(2) bond length is 1.91 Å. The Mo(1)-O(3) bond length is 1.91 Å. The Mo(1)-O(8) bond length is 2.23 Å. The Mo(1)-O(9) bond length is 2.32 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(7), and one O(8) atom. The Mo(2)-O(3) bond length is 1.93 Å. The Mo(2)-O(4) bond length is 1.97 Å. The Mo(2)-O(7) bond length is 2.24 Å. The Mo(2)-O(8) bond length is 2.23 Å. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and one O(7) atom. The Mo(3)-O(2) bond length is 2.10 Å. The Mo(3)-O(4) bond length is 1.90 Å. The Mo(3)-O(5) bond length is 1.75 Å. The Mo(3)-O(6) bond length is 1.97 Å. The Mo(3)-O(7) bond length is 2.26 Å. In the fourth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one O(2), one O(7), one O(9), and two equivalent O(8) atoms. The Mo(4)-O(2) bond length is 2.15 Å. The Mo(4)-O(7) bond length is 1.88 Å. The Mo(4)-O(9) bond length is 1.76 Å. There is one shorter (1.93 Å) and one longer (2.44 Å) Mo(4)-O(8) bond length. In the fifth Mo site, Mo(5) is bonded in a distorted T-shaped geometry to one O(6) and two equivalent O(10) atoms. The Mo(5)-O(6) bond length is 1.82 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Mo(5)-O(10) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a see-saw-like geometry to one N(1), one N(4), one O(1), and one O(10) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(4) bond length is 2.03 Å. The Zn(1)-O(1) bond length is 2.06 Å. The Zn(1)-O(10) bond length is 2.06 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent N(7) and two equivalent O(5) atoms. Both Zn(2)-N(7) bond lengths are 2.08 Å. Both Zn(2)-O(5) bond lengths are 2.12 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(1)-C(1) bond length is 1.42 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(4) bond length is 1.50 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.52 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(3) atom. The C(3)-C(10) bond length is 1.51 Å. The C(3)-C(3) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(1); one N(2); and two equivalent H(1,2) atoms. The C(4)-N(2) bond length is 1.46 Å. Both C(4)-H(1,2) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-N(2) bond length is 1.32 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(1), one N(3), and one H(4) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(3) bond length is 1.31 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(2); one N(5); and two equivalent H(5,6) atoms. The C(7)-N(5) bond length is 1.46 Å. Both C(7)-H(5,6) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(7) atom. The C(8)-N(4) bond length is 1.31 Å. The C(8)-N(5) bond length is 1.32 Å. The C(8)-H(7) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(8) atom. The C(9)-N(4) bond length is 1.34 Å. The C(9)-N(6) bond length is 1.32 Å. The C(9)-H(8) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(3); one N(8); and two equivalent H(9,10) atoms. The C(10)-N(8) bond length is 1.46 Å. Both C(10)-H(9,10) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(11) atom. The C(11)-N(7) bond length is 1.32 Å. The C(11)-N(8) bond length is 1.31 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(12) atom. The C(12)-N(7) bond length is 1.34 Å. The C(12)-N(9) bond length is 1.31 Å. The C(12)-H(12) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(5) is bonded in a 2-coordinate geometry to one C(7), one C(8), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the second N site, N(6) is bonded in a water-like geometry to one C(9) and one N(5) atom. In the third N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(11), and one C(12) atom. In the fourth N site, N(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(11), and one N(9) atom. The N(8)-N(9) bond length is 1.35 Å. In the fifth N site, N(9) is bonded in a 3-coordinate geometry to one C(12), one N(8), and one H(13) atom. The N(9)-H(13) bond length is 0.86 Å. In the sixth N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. In the seventh N site, N(2) is bonded in a 2-coordinate geometry to one C(4), one C(5), and one N(3) atom. The N(2)-N(3) bond length is 1.37 Å. In the eighth N site, N(3) is bonded in a water-like geometry to one C(6) and one N(2) atom. In the ninth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(8), and one C(9) atom. There are ten inequivalent H sites. In the first H site, H(1,2) 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(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5,6) 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(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(9,10) is bonded in a single-bond geometry to one C(10) 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 N(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(3) and one Zn(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), and two equivalent Mo(4) atoms. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo(5) and one Zn(1) atom. Linkers: 1 [CH]1N=CN(Cc2c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(Cn3cncn3)c2CN2[CH]N=CN2)N1 ,2 [CH]1N=CN(Cc2c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c2CN2[CH]N=CN2)N1 ,1 [CH]1N=C[N]N1Cc1c(CN2[CH]N=C[N]2)c(CN2[CH]N=C[N]2)c(CN2[CH]N=CN2)c(CN2[CH]N=CN2)c1CN1[CH]N=C[N]1. Metal clusters: 12 [Zn] ,40 [Mo]. The MOF has largest included sphere 4.58 A, density 2.30 g/cm3, surface area 2459.79 m2/g, accessible volume 0.17 cm3/g
LIKGUJ_clean	Cu9(C19O9)4 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.84 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.75 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a bent 120 degrees geometry to two equivalent C(2) atoms. Both C(4)-C(2) bond lengths are 1.43 Å. In the second C site, C(1) is bonded in a distorted water-like geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.43 Å. The C(1)-O(2) bond length is 1.32 Å. In the third 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 1.29 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(3)-C(5) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to three equivalent C(3) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2) and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. Linkers: 18 O=C1OC(=O)C2=C3[C]4C5=C([C]=C13)C(=O)OC(=O)C5=[C]C1=C4C(=[C]2)C(=O)OC1=O ,14 O=C1OC(=O)c2[c]c3c(=O)oc(=O)c4[c]c5c(=O)oc(=O)c6c5c(c2[C]1[C]=6)c34. Metal clusters: 72 [Cu]. The MOF has largest included sphere 13.56 A, density 1.03 g/cm3, surface area 2600.40 m2/g, accessible volume 0.63 cm3/g
ICODIP01_clean	ZnC18H8(NO2)4 crystallizes in the cubic I4_132 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 1.99 Å. Both Zn(1)-O(3) bond lengths are 1.97 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to two equivalent O(2) and two equivalent O(5) atoms. Both Zn(2)-O(2) bond lengths are 1.97 Å. Both Zn(2)-O(5) bond lengths are 1.93 Å. There are eighteen inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(8)-C(4) bond length is 1.42 Å. The C(8)-C(6) bond length is 1.39 Å. The C(8)-H(3) bond length is 0.93 Å. In the second C site, C(9) is bonded in a single-bond geometry to one C(10) and one H(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(4) bond length is 0.93 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(1) atoms. The C(2)-N(3) bond length is 1.35 Å. There is one shorter (1.35 Å) and one longer (1.36 Å) C(2)-N(1) bond length. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(2) atoms. The C(3)-N(4) bond length is 1.34 Å. There is one shorter (1.31 Å) and one longer (1.38 Å) C(3)-N(2) bond length. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(8) atom. The C(4)-C(15) bond length is 1.38 Å. The C(4)-C(16) bond length is 1.53 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(7) atom. The C(5)-C(15) bond length is 1.37 Å. The C(5)-C(17) bond length is 1.54 Å. The C(5)-C(7) bond length is 1.39 Å. In the seventh C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one N(4) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-N(4) bond length is 1.41 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(18), and one C(9) atom. The C(10)-C(13) bond length is 1.37 Å. The C(10)-C(18) bond length is 1.56 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(6) atom. The C(11)-C(1) bond length is 1.47 Å. The C(11)-O(1) bond length is 1.30 Å. The C(11)-O(6) bond length is 1.28 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(1), one C(14), and one H(6) atom. The C(12)-C(1) bond length is 1.39 Å. The C(12)-C(14) bond length is 1.41 Å. The C(12)-H(6) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(1), one C(10), and one H(7) atom. The C(13)-C(1) bond length is 1.34 Å. The C(13)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one N(3) atom. The C(14)-N(3) bond length is 1.38 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.25 Å. The C(16)-O(4) bond length is 1.22 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(7) atom. The C(17)-O(5) bond length is 1.24 Å. The C(17)-O(7) bond length is 1.21 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(2), and one O(8) atom. The C(18)-O(2) bond length is 1.24 Å. The C(18)-O(8) bond length is 1.29 Å. In the eighteenth C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(13) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(2) atoms. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent C(3) atoms. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(14), one C(2), and one H(1) atom. The N(3)-H(1) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(5) atom. The N(4)-H(5) bond length is 0.86 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(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(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(17) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(18) atom. Linkers: 1 O=C(c1cc(NC2=[N]=C(N=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O])O[Zn](OC(=O)c1cc(NC2=[N]=C(N=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O])(OC(=O)c1cc(NC2=[N]=C(N=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O])OC(=O)c1cc(NC2=[N]=C(N=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,1 O=[C]O[Zn].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[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].[CH][C]=[CH].[CH][C]=[CH].[CH][C]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]/C=[C]/[C]=O.[C]/N=C(\N=[C]/[N])N/[C]=[C]/[C]=C\[C][C][O].[C]=CC(=[CH])[C][O].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]N[C].[C]O[Zn]O[C]=O.[C][CH].[C][CH].[C][C]/[C]=[C]\[C].[C][C]=[CH].[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].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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].[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][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][Zn].[Zn].[Zn].[Zn].[Zn].[c]1[c]c[c]c[c]1 ,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][C]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]/C=[C]\C=[C]\[C]=O.[C]/[C]=[C]/C([O])=O.[C]/[C]=[C]\[CH].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]C([O])=O.[C]C=[C].[C]O[Zn].[C][CH].[C][CH].[C][CH].[C][CH].[C][C].[C][C]=[C].[C][C]=[C].[C][C]O[Zn].[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].[C]c1[c][c]c[c]c1.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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].[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)c1[c][c][c]c(C([O])=O)[c]1.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][Zn]O[C]c1c[c]c[c]c1.[Zn].[Zn].[Zn].[Zn] ,8 [O]C(=O)c1cc(NC2=NC(=[N]=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=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].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C]C([O])=O.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[C]C([O])=O.[C]C=[C].[C]C=[C].[C]C=[C].[C][CH][C].[C][C].[C][C]/[C]=C\C(=[C])[C][O].[C][C]O[Zn]([O])OC([C])=O.[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].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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].[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)c1[c][c]c[c][c]1.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][Zn].[Zn].[Zn].[Zn].[Zn].[Zn]. Metal clusters: 9 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O ,12 [O][C]O[Zn](O[C][O])(O[C]=O)O[C]=O. The MOF has largest included sphere 12.62 A, density 0.81 g/cm3, surface area 4295.81 m2/g, accessible volume 0.77 cm3/g
VOGTIV_clean_h	MgC4HO3 crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form edge-sharing MgO5 square pyramids. The Mg(1)-O(1) bond length is 2.02 Å. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(6) bond length is 1.97 Å. The Mg(1)-O(8) bond length is 2.17 Å. In the second Mg site, Mg(2) is bonded to one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form edge-sharing MgO5 square pyramids. The Mg(2)-O(2) bond length is 2.17 Å. The Mg(2)-O(4) bond length is 2.02 Å. The Mg(2)-O(6) bond length is 2.11 Å. The Mg(2)-O(8) bond length is 2.07 Å. The Mg(2)-O(9) bond length is 1.97 Å. In the third Mg site, Mg(3) is bonded to one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form edge-sharing MgO5 square pyramids. The Mg(3)-O(2) bond length is 2.07 Å. The Mg(3)-O(3) bond length is 1.97 Å. The Mg(3)-O(5) bond length is 2.17 Å. The Mg(3)-O(7) bond length is 2.02 Å. The Mg(3)-O(9) bond length is 2.11 Å. In the fourth Mg site, Mg(4) is bonded to one O(10,13); one O(12); one O(14); one O(15); and one O(17) atom to form edge-sharing MgO5 square pyramids. The Mg(4)-O(10,13) bond length is 2.02 Å. The Mg(4)-O(12) bond length is 2.11 Å. The Mg(4)-O(14) bond length is 2.07 Å. The Mg(4)-O(15) bond length is 1.97 Å. The Mg(4)-O(17) bond length is 2.17 Å. In the fifth Mg site, Mg(5) is bonded to one O(10,13); one O(11); one O(15); one O(17); and one O(18) atom to form edge-sharing MgO5 square pyramids. The Mg(5)-O(10,13) bond length is 2.02 Å. The Mg(5)-O(11) bond length is 2.17 Å. The Mg(5)-O(15) bond length is 2.11 Å. The Mg(5)-O(17) bond length is 2.07 Å. The Mg(5)-O(18) bond length is 1.97 Å. In the sixth Mg site, Mg(6) is bonded to one O(11), one O(12), one O(14), one O(16), and one O(18) atom to form edge-sharing MgO5 square pyramids. The Mg(6)-O(11) bond length is 2.07 Å. The Mg(6)-O(12) bond length is 1.97 Å. The Mg(6)-O(14) bond length is 2.17 Å. The Mg(6)-O(16) bond length is 2.02 Å. The Mg(6)-O(18) bond length is 2.11 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.54 Å. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-C(4) bond length is 1.31 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 1.14 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(15,19); one C(2); and one O(3) atom. The C(4)-C(15,19) bond length is 1.43 Å. The C(4)-O(3) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(5)-C(6) bond length is 1.54 Å. The C(5)-O(4) bond length is 1.31 Å. The C(5)-O(5) bond length is 1.24 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 1.51 Å. The C(6)-C(8) bond length is 1.31 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(20), one C(6), and one H(2) atom. The C(7)-C(20) bond length is 1.43 Å. The C(7)-H(2) bond length is 1.14 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(15,19); one C(6); and one O(6) atom. The C(8)-C(15,19) bond length is 1.43 Å. The C(8)-O(6) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(9)-C(10) bond length is 1.54 Å. The C(9)-O(7) bond length is 1.31 Å. The C(9)-O(8) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.51 Å. The C(10)-C(12) bond length is 1.31 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10); one C(24); and one H(3,6) atom. The C(11)-C(24) bond length is 1.43 Å. The C(11)-H(3,6) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(10), one C(23), and one O(9) atom. The C(12)-C(23) bond length is 1.43 Å. The C(12)-O(9) bond length is 1.39 Å. In the thirteenth C site, C(13,17) is bonded in a distorted bent 120 degrees geometry to one C(14); one O(10,13); and one O(11) atom. The C(13,17)-C(14) bond length is 1.54 Å. The C(13,17)-O(10,13) bond length is 1.31 Å. The C(13,17)-O(11) bond length is 1.24 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13,17); one C(15,19); and one C(16) atom. The C(14)-C(15,19) bond length is 1.51 Å. The C(14)-C(16) bond length is 1.31 Å. In the fifteenth C site, C(15,19) is bonded in a distorted single-bond geometry to one C(14); one C(4); and one H(4,5) atom. The C(15,19)-H(4,5) bond length is 1.14 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(14) and one O(12) atom. The C(16)-O(12) bond length is 1.39 Å. In the seventeenth C site, C(18) is bonded in a trigonal planar geometry to one C(13,17); one C(15,19); and one C(20) atom. The C(18)-C(13,17) bond length is 1.54 Å. The C(18)-C(15,19) bond length is 1.51 Å. The C(18)-C(20) bond length is 1.31 Å. In the eighteenth C site, C(20) is bonded in a single-bond geometry to one C(18), one C(7), and one O(15) atom. The C(20)-O(15) bond length is 1.39 Å. In the nineteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(16), and one O(17) atom. The C(21)-C(22) bond length is 1.54 Å. The C(21)-O(16) bond length is 1.31 Å. The C(21)-O(17) bond length is 1.24 Å. In the twentieth 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 1.51 Å. The C(22)-C(24) bond length is 1.31 Å. In the twenty-first C site, C(23) is bonded in a distorted single-bond geometry to one C(12); one C(22); and one H(3,6) atom. The C(23)-H(3,6) bond length is 1.14 Å. In the twenty-second C site, C(24) is bonded in a single-bond geometry to one C(11), one C(22), and one O(18) atom. The C(24)-O(18) bond length is 1.39 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(3,6) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(15,19) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(2), one Mg(3), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Mg(3), and one C(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one Mg(2), and one C(8) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one Mg(2), and one C(9) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(2), one Mg(3), and one C(12) atom. In the tenth O site, O(10,13) is bonded in a bent 120 degrees geometry to one Mg(4) and one C(13,17) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(5); one Mg(6); and one C(13,17) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mg(4), one Mg(6), and one C(16) atom. In the thirteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Mg(4); one Mg(6); and one C(13,17) atom. The O(14)-C(13,17) bond length is 1.24 Å. In the fourteenth O site, O(15) is bonded in a trigonal planar geometry to one Mg(4), one Mg(5), and one C(20) atom. In the fifteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mg(6) and one C(21) atom. In the sixteenth O site, O(17) is bonded in a distorted T-shaped geometry to one Mg(4), one Mg(5), and one C(21) atom. In the seventeenth O site, O(18) is bonded in a trigonal planar geometry to one Mg(5), one Mg(6), and one C(24) atom. Linkers: 2 [O]C(=O)c1cc([O])c([C]=O)cc1[O] ,3 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O]. Metal clusters: 6 [Mg]. The MOF has largest included sphere 11.64 A, density 0.91 g/cm3, surface area 3348.29 m2/g, accessible volume 0.61 cm3/g
TIVHAJ_clean	CuC21H14(NO)4 is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CuC21H14(NO)4 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Cu(1)-N(1) bond lengths are 1.96 Å. Both Cu(1)-O(1) bond lengths are 1.98 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(6) and one H(8) atom. The C(1)-C(6) bond length is 1.38 Å. The C(1)-H(8) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(3) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-N(2) bond length is 1.39 Å. The C(2)-H(3) bond length is 0.95 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(3)-C(6) bond length is 1.47 Å. The C(3)-O(1) bond length is 1.14 Å. The C(3)-O(2) bond length is 1.14 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 1.48 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(5)-C(8) bond length is 1.30 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(3) atom. The C(6)-C(10) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(4), one N(1), and one H(6) atom. The C(7)-N(1) bond length is 1.39 Å. The C(7)-H(6) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. The C(9)-H(1) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a tetrahedral geometry to two equivalent N(2), one H(2), and one H(7) atom. Both C(11)-N(2) bond lengths are 1.58 Å. The C(11)-H(2) bond length is 0.99 Å. The C(11)-H(7) bond length is 0.99 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(11), one C(2), and one N(1) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) 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(10) 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(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(3) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cnn(Cn3cc(-c4ccc(C([O])=O)cc4)cn3)c2)cc1. Metal clusters: 4 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.66 A, density 1.25 g/cm3, surface area 3806.25 m2/g, accessible volume 0.41 cm3/g
MIFQOJ_clean	Mn2C51H27(N2O)6(CH)12 crystallizes in the trigonal P-31c space group. The structure consists of twenty-four 02329_fluka molecules inside a Mn2C51H27(N2O)6 framework. In the Mn2C51H27(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 2.28 Å. All Mn(1)-O(1) bond lengths are 2.13 Å. There are ten inequivalent C sites. In the first 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 1.50 Å. Both C(10)-O(1) bond lengths are 1.26 Å. In the second C site, C(11) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(1) atoms. Both C(11)-C(1) bond lengths are 1.39 Å. In the third 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 1.38 Å. The C(12)-H(7) bond length is 0.93 Å. In the fourth 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(2) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the fifth 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 1.43 Å. In the sixth 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 1.37 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 seventh C site, C(4) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one N(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.41 Å. The C(4)-N(2) bond length is 1.40 Å. In the eighth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one N(1) atom. The C(9)-N(1) bond length is 1.39 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) 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(4) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(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 7.15 A, density 1.07 g/cm3, surface area 4455.06 m2/g, accessible volume 0.50 cm3/g
XISPUM01_clean	FePt(C3N)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(6) atoms. Both Fe(1)-N(1) bond lengths are 2.20 Å. Both Fe(1)-N(2) bond lengths are 2.17 Å. Both Fe(1)-N(6) bond lengths are 2.14 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to two equivalent N(3), two equivalent N(4), and two equivalent N(5) atoms. Both Fe(2)-N(3) bond lengths are 2.23 Å. Both Fe(2)-N(4) bond lengths are 2.16 Å. Both Fe(2)-N(5) bond lengths are 2.14 Å. Pt(1) is bonded in a rectangular see-saw-like geometry to one C(16), one C(17), one C(18), and one C(9) atom. The Pt(1)-C(16) bond length is 1.99 Å. The Pt(1)-C(17) bond length is 1.99 Å. The Pt(1)-C(18) bond length is 1.99 Å. The Pt(1)-C(9) bond length is 1.99 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.44 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1) and one C(3) atom. The C(2)-C(3) bond length is 1.39 Å. In the third C site, C(3) is bonded in a 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 1.39 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 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. The C(5)-N(1) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a linear geometry to one C(3) and one C(7) atom. The C(6)-C(7) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a linear geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a linear geometry to one C(15) and one C(7) atom. The C(8)-C(15) bond length is 1.21 Å. In the ninth C site, C(9) is bonded in a linear geometry to one Pt(1) and one N(2) atom. The C(9)-N(2) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(11) and one N(3) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-N(3) bond length is 1.33 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. The C(11)-C(12) bond length is 1.30 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.29 Å. The C(12)-C(15) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(12) and one C(14) atom. The C(13)-C(14) bond length is 1.48 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13) and one N(3) atom. The C(14)-N(3) bond length is 1.35 Å. In the fifteenth C site, C(15) is bonded in a linear geometry to one C(12) and one C(8) atom. In the sixteenth C site, C(16) is bonded in a linear geometry to one Pt(1) and one N(4) atom. The C(16)-N(4) bond length is 1.13 Å. In the seventeenth C site, C(17) is bonded in a linear geometry to one Pt(1) and one N(5) atom. The C(17)-N(5) bond length is 1.14 Å. In the eighteenth C site, C(18) is bonded in a linear geometry to one Pt(1) and one N(6) atom. The C(18)-N(6) bond length is 1.14 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Fe(2), one C(10), and one C(14) atom. In the fourth N site, N(4) is bonded in a linear geometry to one Fe(2) and one C(16) atom. In the fifth N site, N(5) is bonded in a linear geometry to one Fe(2) and one C(17) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(18) atom. Linkers: 2 C(C#Cc1[c][c]n[c][c]1)#Cc1[c][c]n[c][c]1. Metal clusters: 2 [Fe] ,2 [Pt]. The MOF has largest included sphere 6.91 A, density 1.15 g/cm3, surface area 3476.12 m2/g, accessible volume 0.52 cm3/g
FEVSAC_clean	Rb3C31H3(N8O)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a pentagonal pyramidal geometry to one N(10), one N(14), one N(15), one N(3), one N(5), and one N(7) atom. The Rb(1)-N(10) bond length is 2.98 Å. The Rb(1)-N(14) bond length is 2.98 Å. The Rb(1)-N(15) bond length is 3.04 Å. The Rb(1)-N(3) bond length is 3.01 Å. The Rb(1)-N(5) bond length is 3.07 Å. The Rb(1)-N(7) bond length is 3.07 Å. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one N(1), one N(16), one N(4), one N(6), one O(2), and two equivalent O(1) atoms. The Rb(2)-N(1) bond length is 3.18 Å. The Rb(2)-N(16) bond length is 3.05 Å. The Rb(2)-N(4) bond length is 3.03 Å. The Rb(2)-N(6) bond length is 2.95 Å. The Rb(2)-O(2) bond length is 3.10 Å. There is one shorter (3.02 Å) and one longer (3.03 Å) Rb(2)-O(1) bond length. In the third Rb site, Rb(3) is bonded in a 6-coordinate geometry to one N(12), one N(15), one N(2), one N(5), one N(7), and one N(8) atom. The Rb(3)-N(12) bond length is 3.09 Å. The Rb(3)-N(15) bond length is 3.10 Å. The Rb(3)-N(2) bond length is 3.00 Å. The Rb(3)-N(5) bond length is 3.10 Å. The Rb(3)-N(7) bond length is 3.22 Å. The Rb(3)-N(8) bond length is 2.97 Å. There are thirty-one inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one C(6) and one N(1) atom. The C(1)-C(6) bond length is 1.43 Å. The C(1)-N(1) bond length is 1.14 Å. In the second C site, C(2) is bonded in a linear geometry to one C(7) and one N(2) atom. The C(2)-C(7) bond length is 1.42 Å. The C(2)-N(2) bond length is 1.13 Å. In the third C site, C(3) is bonded in a linear geometry to one C(8) and one N(3) atom. The C(3)-C(8) bond length is 1.43 Å. The C(3)-N(3) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a linear geometry to one C(9) and one N(4) atom. The C(4)-C(9) bond length is 1.42 Å. The C(4)-N(4) bond length is 1.15 Å. In the fifth C site, C(5) is bonded in a linear geometry to one C(10) and one N(5) atom. The C(5)-C(10) bond length is 1.44 Å. The C(5)-N(5) bond length is 1.13 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(7) atom. The C(6)-C(10) bond length is 1.41 Å. The C(6)-C(7) bond length is 1.42 Å. In the seventh 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 1.40 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 1.40 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(9) atom. In the eleventh C site, C(11) is bonded in a linear geometry to one C(16) and one N(6) atom. The C(11)-C(16) bond length is 1.43 Å. The C(11)-N(6) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a linear geometry to one C(17) and one N(7) atom. The C(12)-C(17) bond length is 1.42 Å. The C(12)-N(7) bond length is 1.14 Å. In the thirteenth C site, C(13) is bonded in a linear geometry to one C(18) and one N(8) atom. The C(13)-C(18) bond length is 1.42 Å. The C(13)-N(8) bond length is 1.14 Å. In the fourteenth C site, C(14) is bonded in a linear geometry to one C(19) and one N(9) atom. The C(14)-C(19) bond length is 1.43 Å. The C(14)-N(9) bond length is 1.14 Å. In the fifteenth C site, C(15) is bonded in a linear geometry to one C(20) and one N(10) atom. The C(15)-C(20) bond length is 1.43 Å. The C(15)-N(10) bond length is 1.14 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(20) atom. The C(16)-C(17) bond length is 1.42 Å. The C(16)-C(20) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.40 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.41 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.42 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(19) atom. In the twenty-first C site, C(21) is bonded in a tetrahedral geometry to one N(11); one H(3); and two equivalent H(1,2) atoms. The C(21)-N(11) bond length is 1.48 Å. The C(21)-H(3) bond length is 0.96 Å. Both C(21)-H(1,2) bond lengths are 0.96 Å. In the twenty-second C site, C(22) is bonded in a linear geometry to one C(27) and one N(12) atom. The C(22)-C(27) bond length is 1.42 Å. The C(22)-N(12) bond length is 1.14 Å. In the twenty-third C site, C(23) is bonded in a linear geometry to one C(28) and one N(13) atom. The C(23)-C(28) bond length is 1.43 Å. The C(23)-N(13) bond length is 1.13 Å. In the twenty-fourth C site, C(24) is bonded in a distorted linear geometry to one C(29) and one N(14) atom. The C(24)-C(29) bond length is 1.42 Å. The C(24)-N(14) bond length is 1.13 Å. In the twenty-fifth C site, C(25) is bonded in a linear geometry to one C(30) and one N(15) atom. The C(25)-C(30) bond length is 1.43 Å. The C(25)-N(15) bond length is 1.14 Å. In the twenty-sixth C site, C(26) is bonded in a linear geometry to one C(31) and one N(16) atom. The C(26)-C(31) bond length is 1.42 Å. The C(26)-N(16) bond length is 1.14 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(22), one C(28), and one C(31) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-C(31) bond length is 1.41 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(29) atom. The C(28)-C(29) bond length is 1.41 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(24), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.41 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(25), one C(29), and one C(31) atom. The C(30)-C(31) bond length is 1.40 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(30) atom. There are sixteen inequivalent N sites. In the first N site, N(6) is bonded in a distorted bent 150 degrees geometry to one Rb(2) and one C(11) atom. In the second N site, N(7) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(3), and one C(12) atom. In the third N site, N(11) is bonded in a trigonal planar geometry to one C(21), one O(1), and one O(2) atom. The N(11)-O(1) bond length is 1.22 Å. The N(11)-O(2) bond length is 1.22 Å. In the fourth N site, N(8) is bonded in a distorted bent 150 degrees geometry to one Rb(3) and one C(13) atom. In the fifth N site, N(9) is bonded in a single-bond geometry to one C(14) atom. In the sixth N site, N(1) is bonded in a distorted single-bond geometry to one Rb(2) and one C(1) atom. In the seventh N site, N(2) is bonded in a distorted single-bond geometry to one Rb(3) and one C(2) atom. In the eighth N site, N(3) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and one C(3) atom. In the ninth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Rb(2) and one C(4) atom. In the tenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Rb(1), one Rb(3), and one C(25) atom. In the eleventh N site, N(16) is bonded in a distorted bent 150 degrees geometry to one Rb(2) and one C(26) atom. In the twelfth N site, N(12) is bonded in a distorted single-bond geometry to one Rb(3) and one C(22) atom. In the thirteenth N site, N(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth N site, N(14) is bonded in a distorted single-bond geometry to one Rb(1) and one C(24) atom. In the fifteenth N site, N(10) is bonded in a distorted linear geometry to one Rb(1) and one C(15) atom. In the sixteenth N site, N(5) is bonded in a distorted trigonal planar geometry to one Rb(1), one Rb(3), and one C(5) atom. There are two inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(21) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(21) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Rb(2) and one N(11) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(2) and one N(11) atom. Linkers: 12 N#C[C]1C(C#N)=C(C#N)C(C#N)=C1C#N ,4 C[N+](=O)[O-]. Metal clusters: 12 [Rb]. The MOF has largest included sphere 4.70 A, density 1.30 g/cm3, surface area 4672.86 m2/g, accessible volume 0.31 cm3/g
HAZGOF01_clean_h	ScH6(C2O)6 crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1,2) is bonded in an octahedral geometry to two equivalent O(1,7,13,19); two equivalent O(3,9,15,21); and two equivalent O(5,11,17,23) atoms. Both Sc(1,2)-O(1,7,13,19) bond lengths are 2.09 Å. Both Sc(1,2)-O(3,9,15,21) bond lengths are 2.07 Å. Both Sc(1,2)-O(5,11,17,23) bond lengths are 2.11 Å. In the second Sc site, Sc(3,4) is bonded in an octahedral geometry to two equivalent O(2,8,14,20); two equivalent O(4,10,16,22); and two equivalent O(6,12,18,24) atoms. Both Sc(3,4)-O(2,8,14,20) bond lengths are 2.09 Å. Both Sc(3,4)-O(4,10,16,22) bond lengths are 2.09 Å. Both Sc(3,4)-O(6,12,18,24) bond lengths are 2.09 Å. There are twenty-five inequivalent C sites. In the first C site, C(1,25,37) is bonded in a distorted bent 120 degrees geometry to one C(2); one O(1,7,13,19); and one O(2,8,14,20) atom. The C(1,25,37)-C(2) bond length is 1.45 Å. The C(1,25,37)-O(1,7,13,19) bond length is 1.26 Å. The C(1,25,37)-O(2,8,14,20) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1,25,37); one C(3,27,39); and one C(4,28,40) atom. The C(2)-C(3,27,39) bond length is 1.38 Å. The C(2)-C(4,28,40) bond length is 1.38 Å. In the third C site, C(3,27,39) is bonded in a distorted trigonal planar geometry to one C(16); one C(2); and one H(1,7,13,19) atom. The C(3,27,39)-C(16) bond length is 1.38 Å. The C(3,27,39)-H(1,7,13,19) bond length is 1.14 Å. In the fourth C site, C(4,28,40) is bonded in a distorted trigonal planar geometry to one C(15), one C(2), and one H(2) atom. The C(4,28,40)-C(15) bond length is 1.38 Å. The C(4,28,40)-H(2) bond length is 1.14 Å. In the fifth C site, C(5,29,41) is bonded in a distorted bent 120 degrees geometry to one C(6,18); one O(3,9,15,21); and one O(4,10,16,22) atom. The C(5,29,41)-C(6,18) bond length is 1.45 Å. The C(5,29,41)-O(3,9,15,21) bond length is 1.25 Å. The C(5,29,41)-O(4,10,16,22) bond length is 1.25 Å. In the sixth C site, C(6,18) is bonded in a trigonal planar geometry to one C(5,29,41); one C(7); and one C(8,32,44) atom. The C(6,18)-C(7) bond length is 1.38 Å. The C(6,18)-C(8,32,44) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6,18); one C(8,32,44); and one H(3,9,15) atom. The C(7)-C(8,32,44) bond length is 1.38 Å. The C(7)-H(3,9,15) bond length is 1.14 Å. In the eighth C site, C(8,32,44) is bonded in a distorted trigonal planar geometry to one C(31,43); one C(6,18); and one H(4,10,22) atom. The C(8,32,44)-C(31,43) bond length is 1.38 Å. The C(8,32,44)-H(4,10,22) bond length is 1.14 Å. In the ninth C site, C(9,21,33,45) is bonded in a distorted bent 120 degrees geometry to one C(10,22); one O(5,11,17,23); and one O(6,12,18,24) atom. The C(9,21,33,45)-C(10,22) bond length is 1.45 Å. The C(9,21,33,45)-O(5,11,17,23) bond length is 1.25 Å. The C(9,21,33,45)-O(6,12,18,24) bond length is 1.26 Å. In the tenth C site, C(10,22) is bonded in a trigonal planar geometry to one C(11,35,47); one C(12); and one C(9,21,33,45) atom. The C(10,22)-C(11,35,47) bond length is 1.38 Å. The C(10,22)-C(12) bond length is 1.38 Å. In the eleventh C site, C(11,35,47) is bonded in a distorted trigonal planar geometry to one C(10,22); one C(24,36,48); and one H(5,11,23) atom. The C(11,35,47)-C(24,36,48) bond length is 1.38 Å. The C(11,35,47)-H(5,11,23) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10,22); one C(11,35,47); and one H(6,12,18) atom. The C(12)-C(11,35,47) bond length is 1.38 Å. The C(12)-H(6,12,18) bond length is 1.14 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14,26,38); one O(1,7,13,19); and one O(2,8,14,20) atom. The C(13)-C(14,26,38) bond length is 1.45 Å. The C(13)-O(1,7,13,19) bond length is 1.26 Å. The C(13)-O(2,8,14,20) bond length is 1.25 Å. In the fourteenth C site, C(14,26,38) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14,26,38)-C(15) bond length is 1.38 Å. The C(14,26,38)-C(16) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14,26,38); one C(4,28,40); and one H(1,7,13,19) atom. The C(15)-H(1,7,13,19) bond length is 1.14 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(14,26,38); one C(3,27,39); and one H(8) atom. The C(16)-H(8) bond length is 1.14 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(6,18); one O(3,9,15,21); and one O(4,10,16,22) atom. The C(17)-C(6,18) bond length is 1.45 Å. The C(17)-O(3,9,15,21) bond length is 1.25 Å. The C(17)-O(4,10,16,22) bond length is 1.25 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(6,18); one C(8,32,44); and one H(3,9,15) atom. The C(19)-C(6,18) bond length is 1.38 Å. The C(19)-C(8,32,44) bond length is 1.38 Å. The C(19)-H(3,9,15) bond length is 1.14 Å. In the nineteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(31,43); one C(6,18); and one H(4,10,22) atom. The C(20)-C(31,43) bond length is 1.38 Å. The C(20)-C(6,18) bond length is 1.38 Å. The C(20)-H(4,10,22) bond length is 1.14 Å. In the twentieth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(10,22); one C(24,36,48); and one H(5,11,23) atom. The C(23)-C(10,22) bond length is 1.38 Å. The C(23)-C(24,36,48) bond length is 1.38 Å. The C(23)-H(5,11,23) bond length is 1.14 Å. In the twenty-first C site, C(24,36,48) is bonded in a distorted single-bond geometry to one C(10,22); one C(11,35,47); and one H(6,12,18) atom. The C(24,36,48)-C(10,22) bond length is 1.38 Å. The C(24,36,48)-H(6,12,18) bond length is 1.14 Å. In the twenty-second C site, C(30) is bonded in a trigonal planar geometry to one C(31,43); one C(5,29,41); and one C(8,32,44) atom. The C(30)-C(31,43) bond length is 1.38 Å. The C(30)-C(5,29,41) bond length is 1.45 Å. The C(30)-C(8,32,44) bond length is 1.38 Å. In the twenty-third C site, C(31,43) is bonded in a distorted single-bond geometry to one C(30); one C(8,32,44); and one H(3,9,15) atom. The C(31,43)-H(3,9,15) bond length is 1.14 Å. In the twenty-fourth C site, C(34,46) is bonded in a trigonal planar geometry to one C(11,35,47); one C(24,36,48); and one C(9,21,33,45) atom. The C(34,46)-C(11,35,47) bond length is 1.38 Å. The C(34,46)-C(24,36,48) bond length is 1.38 Å. The C(34,46)-C(9,21,33,45) bond length is 1.45 Å. In the twenty-fifth C site, C(42) is bonded in a trigonal planar geometry to one C(31,43); one C(5,29,41); and one C(8,32,44) atom. The C(42)-C(31,43) bond length is 1.38 Å. The C(42)-C(5,29,41) bond length is 1.45 Å. The C(42)-C(8,32,44) bond length is 1.38 Å. There are twelve inequivalent H sites. In the first H site, H(1,7,13,19) is bonded in a single-bond geometry to one C(3,27,39) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4,28,40) atom. In the third H site, H(3,9,15) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4,10,22) is bonded in a single-bond geometry to one C(8,32,44) atom. In the fifth H site, H(5,11,23) is bonded in a single-bond geometry to one C(11,35,47) atom. In the sixth H site, H(6,12,18) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(14,20) is bonded in a single-bond geometry to one C(4,28,40) atom. The H(14,20)-C(4,28,40) bond length is 1.14 Å. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(8,32,44) atom. The H(16)-C(8,32,44) bond length is 1.14 Å. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(11,35,47) atom. The H(17)-C(11,35,47) bond length is 1.14 Å. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(31,43) atom. The H(21)-C(31,43) bond length is 1.14 Å. In the twelfth H site, H(24) is bonded in a single-bond geometry to one C(24,36,48) atom. The H(24)-C(24,36,48) bond length is 1.14 Å. There are six inequivalent O sites. In the first O site, O(1,7,13,19) is bonded in a bent 150 degrees geometry to one Sc(1,2) and one C(1,25,37) atom. In the second O site, O(2,8,14,20) is bonded in a bent 150 degrees geometry to one Sc(3,4) and one C(1,25,37) atom. In the third O site, O(3,9,15,21) is bonded in a linear geometry to one Sc(1,2) and one C(5,29,41) atom. In the fourth O site, O(4,10,16,22) is bonded in a distorted bent 150 degrees geometry to one Sc(3,4) and one C(5,29,41) atom. In the fifth O site, O(5,11,17,23) is bonded in a bent 150 degrees geometry to one Sc(1,2) and one C(9,21,33,45) atom. In the sixth O site, O(6,12,18,24) is bonded in a bent 150 degrees geometry to one Sc(3,4) and one C(9,21,33,45) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Sc]. The MOF has largest included sphere 3.89 A, density 1.24 g/cm3, surface area 3986.12 m2/g, accessible volume 0.39 cm3/g
QOWRAV10_clean	Cu(OOCC6H4COO)(C5H3)2 is Indium-derived structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of sixteen 1,3,5-triisopropenyl benzene molecules and twelve Cu(OOCC6H4COO) clusters. In each Cu(OOCC6H4COO) cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.94 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(2)-C(8) bond length is 1.49 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. The C(3)-C(8) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(2) atom. Linkers: 16 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pto. The MOF has largest included sphere 16.32 A, density 0.72 g/cm3, surface area 4352.72 m2/g, accessible volume 0.92 cm3/g
WEHJUQ_clean	(Zn4H9(C7O4)3)4(C9H8O4)3 is Indium-derived structured and crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of twelve 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules and two Zn4H9(C7O4)3 clusters. In each Zn4H9(C7O4)3 cluster, there are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal non-coplanar geometry to one O(3), one O(8), and one O(9) atom. The Zn(1)-O(3) bond length is 2.01 Å. The Zn(1)-O(8) bond length is 2.00 Å. The Zn(1)-O(9) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to one O(14), one O(23), and one O(28) atom. The Zn(2)-O(14) bond length is 1.97 Å. The Zn(2)-O(23) bond length is 1.86 Å. The Zn(2)-O(28) bond length is 2.03 Å. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to one O(2), one O(27), and one O(6) atom. The Zn(3)-O(2) bond length is 1.95 Å. The Zn(3)-O(27) bond length is 1.95 Å. The Zn(3)-O(6) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded in a trigonal non-coplanar geometry to one O(13), one O(22), and one O(5) atom. The Zn(4)-O(13) bond length is 1.95 Å. The Zn(4)-O(22) bond length is 1.89 Å. The Zn(4)-O(5) bond length is 1.94 Å. In the fifth Zn site, Zn(5) is bonded in a trigonal non-coplanar geometry to one O(11), one O(24), and one O(4) atom. The Zn(5)-O(11) bond length is 1.91 Å. The Zn(5)-O(24) bond length is 1.96 Å. The Zn(5)-O(4) bond length is 1.88 Å. In the sixth Zn site, Zn(6) is bonded in a trigonal non-coplanar geometry to one O(1), one O(20), and one O(7) atom. The Zn(6)-O(1) bond length is 1.99 Å. The Zn(6)-O(20) bond length is 1.95 Å. The Zn(6)-O(7) bond length is 1.95 Å. In the seventh Zn site, Zn(7) is bonded in a trigonal non-coplanar geometry to one O(12), one O(15), and one O(30) atom. The Zn(7)-O(12) bond length is 1.94 Å. The Zn(7)-O(15) bond length is 1.97 Å. The Zn(7)-O(30) bond length is 1.93 Å. In the eighth Zn site, Zn(8) is bonded in a trigonal non-coplanar geometry to one O(10), one O(16), and one O(25) atom. The Zn(8)-O(10) bond length is 2.04 Å. The Zn(8)-O(16) bond length is 1.89 Å. The Zn(8)-O(25) bond length is 1.94 Å. There are forty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(13), and one O(23) atom. The C(1)-C(17) bond length is 1.59 Å. The C(1)-O(13) bond length is 1.45 Å. The C(1)-O(23) bond length is 1.04 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(4) atom. The C(2)-C(5) bond length is 1.56 Å. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.16 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(49), and one C(8) atom. The C(3)-C(11) bond length is 1.40 Å. The C(3)-C(49) bond length is 1.54 Å. The C(3)-C(8) bond length is 1.34 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(24), and one C(29) atom. The C(5)-C(24) bond length is 1.42 Å. The C(5)-C(29) bond length is 1.30 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(33), and one C(42) atom. The C(6)-C(12) bond length is 1.46 Å. The C(6)-C(33) bond length is 1.54 Å. The C(6)-C(42) bond length is 1.35 Å. In the sixth C site, C(7) is bonded in a distorted bent 150 degrees geometry to one C(26), one O(15), and one O(3) atom. The C(7)-C(26) bond length is 1.67 Å. The C(7)-O(15) bond length is 1.27 Å. The C(7)-O(3) bond length is 1.03 Å. In the seventh C site, C(8) is bonded in a single-bond geometry to one C(3) and one H(20) atom. The C(8)-H(20) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(14), one C(25), and one C(45) atom. The C(9)-C(14) bond length is 1.51 Å. The C(9)-C(25) bond length is 1.38 Å. The C(9)-C(45) bond length is 1.32 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(21) and one H(1) atom. The C(10)-C(21) bond length is 1.38 Å. The C(10)-H(1) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(21), one C(3), and one H(8) atom. The C(11)-C(21) bond length is 1.36 Å. The C(11)-H(8) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(17), one C(6), and one H(10) atom. The C(12)-C(17) bond length is 1.35 Å. The C(12)-H(10) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted bent 150 degrees geometry to one C(20), one O(11), and one O(20) atom. The C(13)-C(20) bond length is 1.60 Å. The C(13)-O(11) bond length is 1.17 Å. The C(13)-O(20) bond length is 1.22 Å. In the thirteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(9), one O(12), and one O(8) atom. The C(14)-O(12) bond length is 1.25 Å. The C(14)-O(8) bond length is 1.26 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(30), one C(45), and one C(55) atom. The C(16)-C(30) bond length is 1.50 Å. The C(16)-C(45) bond length is 1.35 Å. The C(16)-C(55) bond length is 1.42 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(19) atom. The C(17)-C(19) bond length is 1.45 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(17) and one H(16) atom. The C(19)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(13), one C(22), and one C(51) atom. The C(20)-C(22) bond length is 1.32 Å. The C(20)-C(51) bond length is 1.50 Å. In the eighteenth C site, C(21) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(35) atom. The C(21)-C(35) bond length is 1.50 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(20), one C(37), and one H(9) atom. The C(22)-C(37) bond length is 1.43 Å. The C(22)-H(9) bond length is 0.93 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(47), one C(5), and one H(12) atom. The C(24)-C(47) bond length is 1.39 Å. The C(24)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(25) is bonded in a distorted single-bond geometry to one C(9) and one H(11) atom. The C(25)-H(11) bond length is 0.93 Å. In the twenty-second C site, C(26) is bonded in a trigonal planar geometry to one C(31), one C(41), and one C(7) atom. The C(26)-C(31) bond length is 1.31 Å. The C(26)-C(41) bond length is 1.43 Å. In the twenty-third C site, C(28) is bonded in a trigonal planar geometry to one C(32), one C(41), and one C(44) atom. The C(28)-C(32) bond length is 1.44 Å. The C(28)-C(41) bond length is 1.39 Å. The C(28)-C(44) bond length is 1.38 Å. In the twenty-fourth C site, C(29) is bonded in a distorted single-bond geometry to one C(5) and one H(23) atom. The C(29)-H(23) bond length is 0.93 Å. In the twenty-fifth C site, C(30) is bonded in a distorted single-bond geometry to one C(16) and one H(22) atom. The C(30)-H(22) bond length is 0.93 Å. In the twenty-sixth C site, C(31) is bonded in a distorted single-bond geometry to one C(26) and one H(7) atom. The C(31)-H(7) bond length is 0.93 Å. In the twenty-seventh C site, C(32) is bonded in a bent 120 degrees geometry to one C(28), one O(28), and one O(5) atom. The C(32)-O(28) bond length is 1.25 Å. The C(32)-O(5) bond length is 1.25 Å. In the twenty-eighth C site, C(33) is bonded in a distorted bent 150 degrees geometry to one C(6), one O(2), and one O(25) atom. The C(33)-O(2) bond length is 1.25 Å. The C(33)-O(25) bond length is 1.20 Å. In the twenty-ninth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(30), and one O(9) atom. The C(35)-O(30) bond length is 1.28 Å. The C(35)-O(9) bond length is 1.15 Å. In the thirtieth C site, C(37) is bonded in a trigonal planar geometry to one C(22), one C(40), and one C(52) atom. The C(37)-C(40) bond length is 1.39 Å. The C(37)-C(52) bond length is 1.39 Å. In the thirty-first C site, C(39) is bonded in a single-bond geometry to one C(47) and one H(13) atom. The C(39)-C(47) bond length is 1.37 Å. The C(39)-H(13) bond length is 0.93 Å. In the thirty-second C site, C(40) is bonded in a bent 120 degrees geometry to one C(37), one O(10), and one O(6) atom. The C(40)-O(10) bond length is 1.30 Å. The C(40)-O(6) bond length is 1.22 Å. In the thirty-third C site, C(41) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(25) atom. The C(41)-H(25) bond length is 0.93 Å. In the thirty-fourth C site, C(42) is bonded in a single-bond geometry to one C(6) and one H(21) atom. The C(42)-H(21) bond length is 0.93 Å. In the thirty-fifth C site, C(44) is bonded in a distorted single-bond geometry to one C(28) and one H(14) atom. The C(44)-H(14) bond length is 0.93 Å. In the thirty-sixth C site, C(45) is bonded in a distorted single-bond geometry to one C(16), one C(9), and one H(19) atom. The C(45)-H(19) bond length is 0.93 Å. In the thirty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(24), one C(39), and one C(54) atom. The C(47)-C(54) bond length is 1.71 Å. In the thirty-eighth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(24), and one O(7) atom. The C(49)-O(24) bond length is 1.16 Å. The C(49)-O(7) bond length is 1.25 Å. In the thirty-ninth C site, C(51) is bonded in a single-bond geometry to one C(20) and one H(30) atom. The C(51)-H(30) bond length is 0.93 Å. In the fortieth C site, C(52) is bonded in a distorted single-bond geometry to one C(37) and one H(15) atom. The C(52)-H(15) bond length is 0.93 Å. In the forty-first C site, C(54) is bonded in a 2-coordinate geometry to one C(47), one O(16), and one O(27) atom. The C(54)-O(16) bond length is 1.11 Å. The C(54)-O(27) bond length is 1.25 Å. In the forty-second C site, C(55) is bonded in a bent 120 degrees geometry to one C(16), one O(14), and one O(22) atom. The C(55)-O(14) bond length is 1.31 Å. The C(55)-O(22) bond length is 1.21 Å. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(31) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(39) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(44) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(52) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(45) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(42) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(29) atom. In the seventeenth H site, H(25) is bonded in a single-bond geometry to one C(41) atom. In the eighteenth H site, H(30) is bonded in a single-bond geometry to one C(51) atom. There are twenty-four inequivalent O sites. In the first O site, O(27) is bonded in a single-bond geometry to one Zn(3) and one C(54) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Zn(6) and one C(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(33) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(32) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(40) atom. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(49) atom. In the ninth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the tenth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(35) atom. In the eleventh O site, O(10) is bonded in a distorted single-bond geometry to one Zn(8) and one C(40) atom. In the twelfth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(13) atom. In the thirteenth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(7) and one C(14) atom. In the fourteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zn(4) and one C(1) atom. In the fifteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(55) atom. In the sixteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zn(7) and one C(7) atom. In the seventeenth O site, O(16) is bonded in a distorted single-bond geometry to one Zn(8) and one C(54) atom. In the eighteenth O site, O(20) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(13) atom. In the nineteenth O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(55) atom. In the twentieth O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the twenty-first O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(49) atom. In the twenty-second O site, O(25) is bonded in a bent 120 degrees geometry to one Zn(8) and one C(33) atom. In the twenty-third O site, O(28) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(32) atom. In the twenty-fourth O site, O(30) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(35) atom. Linkers: 14 [O]C(=O)c1cc(OCC(COc2cc(C([O])=O)cc(C([O])=O)c2)(COc2cc(C([O])=O)cc(C([O])=O)c2)COc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 32 [C]1O[Zn]2O[C]O[Zn](O1)O[C]O2. RCSR code: tee. The MOF has largest included sphere 11.41 A, density 0.70 g/cm3, surface area 3624.73 m2/g, accessible volume 1.04 cm3/g
IBASAH_clean	Ho2Cu3C24H30(NO4)6 crystallizes in the trigonal P-3c1 space group. Ho(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All Ho(1)-O(1) bond lengths are 2.35 Å. All Ho(1)-O(2) bond lengths are 2.70 Å. All Ho(1)-O(4) bond lengths are 2.29 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 2.01 Å. Both Cu(1)-O(1) bond lengths are 2.43 Å. Both Cu(1)-O(3) bond lengths are 1.96 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(2,3) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(2,3) 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(4,5) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(4,5) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.26 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one H(1) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(1) bond length is 0.91 Å. 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(2,3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4,5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ho(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 Ho(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(4) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [Ho] ,6 [Cu]. The MOF has largest included sphere 7.17 A, density 1.95 g/cm3, surface area 2672.68 m2/g, accessible volume 0.21 cm3/g
NIKYOW02_clean	Fe(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 66-68°. The Fe(1)-O(1) bond length is 2.13 Å. The Fe(1)-O(11) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.13 Å. The Fe(1)-O(5) bond length is 2.16 Å. The Fe(1)-O(7) bond length is 2.15 Å. The Fe(1)-O(9) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(2)-O(1) bond length is 2.15 Å. The Fe(2)-O(12) bond length is 2.08 Å. The Fe(2)-O(2) bond length is 2.08 Å. The Fe(2)-O(3) bond length is 2.12 Å. The Fe(2)-O(5) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.15 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe(3)-O(4) bond lengths are 2.13 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. Both Fe(3)-O(9) bond lengths are 2.17 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Fe(4)-O(10) bond lengths are 2.10 Å. Both Fe(4)-O(11) bond lengths are 2.16 Å. Both Fe(4)-O(8) bond lengths are 2.10 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.93 Å. The C(3)-O(5) bond length is 1.26 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.93 Å. The C(4)-O(7) bond length is 1.26 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(10) bond length is 1.22 Å. The C(5)-O(9) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.93 Å. The C(6)-O(11) bond length is 1.28 Å. The C(6)-O(12) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.72 A, density 1.75 g/cm3, surface area 2630.68 m2/g, accessible volume 0.27 cm3/g
MABJUV_clean	CuC4NH2O4(CH2)3C3H2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules; four 2,3-dimethyl-1,3-butadiene molecules; and four CuC4NH2O4 clusters. In each CuC4NH2O4 cluster, Cu(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 Cu(1)-N(1) bond length is 2.16 Å. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.97 Å. There are four inequivalent C sites. In the first C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(10)-N(1) bond length is 1.32 Å. The C(10)-H(10) bond length is 0.95 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.26 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(6)-N(1) bond length is 1.32 Å. The C(6)-H(7) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(10) 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 bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. Linkers: 4 c1cc(-c2ccncc2)ccn1 ,4 [O]C(=O)CCCC([O])=O. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 4.72 A, density 1.53 g/cm3, surface area 4211.74 m2/g, accessible volume 0.22 cm3/g
IMUVES_clean	(In)3In3(C9O7)2 is Indium-like structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of twelve In clusters and two In3(C9O7)2 clusters. In each In cluster, there are two inequivalent In sites. In the first In site, In(2) is bonded in a distorted single-bond geometry to one In(3) atom. The In(2)-In(3) bond length is 0.76 Å. In the second In site, In(3) is bonded in a linear geometry to one In(2) and one In(3) atom. The In(3)-In(3) bond length is 0.49 Å. In each In3(C9O7)2 cluster, In(1) is bonded to one In(1), one O(1), one O(3), one O(5), and one O(6) atom to form a mixture of distorted edge and corner-sharing InInO4 trigonal bipyramids. The In(1)-In(1) bond length is 0.52 Å. The In(1)-O(1) bond length is 1.95 Å. The In(1)-O(3) bond length is 2.00 Å. The In(1)-O(5) bond length is 2.08 Å. The In(1)-O(6) bond length is 2.06 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(8) atom. The C(1)-C(2) bond length is 1.44 Å. The C(1)-C(8) bond length is 1.49 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 1.45 Å. The C(2)-C(9) bond length is 1.21 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2), one O(2), and one O(4) atom. The C(3)-O(2) bond length is 1.16 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(6) atoms. The C(4)-C(5) bond length is 1.49 Å. Both C(4)-C(6) bond lengths are 1.42 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4) and two equivalent O(3) atoms. Both C(5)-O(3) bond lengths are 1.24 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to two equivalent C(4) atoms. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8) and two equivalent O(1) atoms. The C(7)-C(8) bond length is 1.52 Å. Both C(7)-O(1) bond lengths are 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(1) atoms. In the ninth C site, C(9) is bonded in a bent 150 degrees geometry to two equivalent C(2) atoms. There are six inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one In(1) and one C(5) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one C(3) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one In(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent In(1) atoms. In the sixth O site, O(6) is bonded in a distorted hexagonal planar geometry to six equivalent In(1) atoms. Linkers: 32 [O]C(=O)c1[c]c(C([O])=O)[c]c(C([O])=O)[c]1. Metal clusters: 8 [C]1O[In]2O[C]O[In](O1)[In]1O[C]O[In](O[C]O1)[In]1O[C]O[In]2O[C]O1.[O].[O].[O].[O] ,1 [In][In]1=[In]([In])O[C]O1.[O][C][O].[O][C][O].[O][C][O] ,1 [O][C]O[In]([In])[In]([In])O[C][O].[O][C][O].[O][C][O] ,9 [O][C]O[In]([In])[In][In].[O][C][O].[O][C][O].[O][C][O] ,1 [O][C]O[In](O[C][O])[In][In][In].[O][C][O].[O][C][O]. The MOF has largest included sphere 8.08 A, density 1.75 g/cm3, surface area 1800.31 m2/g, accessible volume 0.38 cm3/g
ENERIY_clean	Na2Ag3C17N3H8S3O8CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a Na2Ag3C17N3H8S3O8 framework. In the Na2Ag3C17N3H8S3O8 framework, there are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(7), and two equivalent O(8) atoms. The Na(1)-O(1) bond length is 2.45 Å. The Na(1)-O(7) bond length is 2.34 Å. There is one shorter (2.46 Å) and one longer (2.52 Å) Na(1)-O(8) bond length. In the second Na site, Na(2) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(3), one O(5), one O(6), and one O(7) atom. The Na(2)-O(1) bond length is 2.33 Å. The Na(2)-O(3) bond length is 2.39 Å. The Na(2)-O(5) bond length is 2.39 Å. The Na(2)-O(6) bond length is 2.35 Å. The Na(2)-O(7) bond length is 2.43 Å. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted trigonal planar geometry to one N(1), one S(2), and one S(3) atom. The Ag(1)-N(1) bond length is 2.29 Å. The Ag(1)-S(2) bond length is 2.47 Å. The Ag(1)-S(3) bond length is 2.48 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(2), one S(1), and one S(3) atom. The Ag(2)-N(2) bond length is 2.30 Å. The Ag(2)-S(1) bond length is 2.52 Å. The Ag(2)-S(3) bond length is 2.47 Å. In the third Ag site, Ag(3) is bonded in a distorted trigonal planar geometry to one N(3), one S(1), and one S(2) atom. The Ag(3)-N(3) bond length is 2.29 Å. The Ag(3)-S(1) bond length is 2.52 Å. The Ag(3)-S(2) bond length is 2.48 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one S(1) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-S(1) bond length is 1.77 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 1.51 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one H(3) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one S(2) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-N(2) bond length is 1.35 Å. The C(7)-S(2) bond length is 1.76 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 1.52 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.24 Å. The C(9)-O(4) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(12)-N(2) bond length is 1.34 Å. The C(12)-H(6) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one S(3) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-N(3) bond length is 1.35 Å. The C(13)-S(3) bond length is 1.77 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.52 Å. The C(14)-C(16) bond length is 1.39 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.25 Å. The C(15)-O(6) bond length is 1.26 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(8) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(3), and one H(9) atom. The C(18)-N(3) bond length is 1.34 Å. The C(18)-H(9) 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 Ag(1), one C(1), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(2), one C(12), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(3), one C(13), and one C(18) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) 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(8) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Ag(2), one Ag(3), and one C(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Ag(1), one Ag(3), and one C(7) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Ag(1), one Ag(2), and one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Na(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Na(2) and one C(15) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Na(2) and one C(15) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. In the eighth O site, O(8) is bonded in a water-like geometry to two equivalent Na(1) atoms. Linkers: 6 [O]C(=O)[C]1C=CC=NC1=S. Metal clusters: 4 [Na] ,6 [Ag]. The MOF has largest included sphere 5.51 A, density 1.78 g/cm3, surface area 2940.90 m2/g, accessible volume 0.20 cm3/g
PUGFII_clean	MnH4(C2O)4C6H4SO2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve di-isopropenylsulfon molecules and four MnH4(C2O)4 clusters. In each MnH4(C2O)4 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(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 Mn(1)-O(1) bond length is 2.11 Å. The Mn(1)-O(2) bond length is 2.14 Å. The Mn(1)-O(3) bond length is 2.14 Å. The Mn(1)-O(4) bond length is 2.15 Å. The Mn(1)-O(5) bond length is 2.17 Å. The Mn(1)-O(6) bond length is 2.25 Å. In the second Mn site, Mn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(7), one O(8), and one O(9) atom. The Mn(2)-O(2) bond length is 2.40 Å. The Mn(2)-O(7) bond length is 2.07 Å. The Mn(2)-O(8) bond length is 2.08 Å. The Mn(2)-O(9) bond length is 2.16 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(6) atom. The Mn(3)-O(10) bond length is 2.03 Å. The Mn(3)-O(11) bond length is 2.05 Å. The Mn(3)-O(12) bond length is 2.10 Å. The Mn(3)-O(6) bond length is 2.46 Å. There are twenty-four inequivalent C sites. In the first C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(21)-C(16) bond length is 1.37 Å. The C(21)-H(12) bond length is 0.93 Å. In the second C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(24) bond length is 1.37 Å. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(28) bond length is 1.49 Å. In the third C site, C(24) is bonded in a single-bond geometry to one C(25) and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the fourth C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the fifth C site, C(28) is bonded in a bent 120 degrees geometry to one C(25), one O(12), and one O(6) atom. The C(28)-O(12) bond length is 1.25 Å. The C(28)-O(6) bond length is 1.25 Å. In the sixth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(1), and one O(11) atom. The C(29)-C(30) bond length is 1.49 Å. The C(29)-O(1) bond length is 1.22 Å. The C(29)-O(11) bond length is 1.26 Å. In the seventh C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(35) bond length is 1.36 Å. In the eighth C site, C(31) is bonded in a single-bond geometry to one C(30) and one H(17) atom. The C(31)-H(17) bond length is 0.93 Å. In the ninth C site, C(35) is bonded in a single-bond geometry to one C(30) and one H(20) atom. The C(35)-H(20) bond length is 0.93 Å. In the tenth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(38) bond length is 1.38 Å. The C(39)-C(40) bond length is 1.38 Å. The C(39)-C(42) bond length is 1.51 Å. In the eleventh C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(22) atom. The C(38)-H(22) bond length is 0.93 Å. In the twelfth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(23) atom. The C(40)-H(23) bond length is 0.93 Å. In the thirteenth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(10), and one O(4) atom. The C(42)-O(10) bond length is 1.25 Å. The C(42)-O(4) bond length is 1.24 Å. In the fourteenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(5), and one O(7) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(7) bond length is 1.25 Å. In the fifteenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.38 Å. In the sixteenth 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 seventeenth 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 eighteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(6) bond length is 0.93 Å. In the nineteenth 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 1.39 Å. The C(11)-C(14) bond length is 1.48 Å. In the twentieth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the twenty-first C site, C(14) is bonded in a bent 120 degrees geometry to one C(11), one O(2), and one O(9) atom. The C(14)-O(2) bond length is 1.26 Å. The C(14)-O(9) bond length is 1.26 Å. In the twenty-second C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(8) atom. The C(15)-C(16) bond length is 1.51 Å. The C(15)-O(3) bond length is 1.26 Å. The C(15)-O(8) bond length is 1.25 Å. In the twenty-third 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 1.37 Å. In the twenty-fourth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(35) atom. In the eleventh H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(40) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mn(1) and one C(29) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(14) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(42) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(1) atom. In the seventh O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(15) atom. In the eighth O site, O(9) is bonded in an L-shaped geometry to one Mn(2) and one C(14) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(42) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(29) atom. In the eleventh O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one C(28) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Mn(3) and one C(28) atom. Linkers: 12 [O]C(=O)c1ccc(S(=O)(=O)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 5.58 A, density 1.24 g/cm3, surface area 4179.77 m2/g, accessible volume 0.39 cm3/g
YUMYUC_clean	CuC2N4H4O crystallizes in the trigonal P3_221 space group. Cu(1) is bonded in a square co-planar geometry to one N(1), one N(2), one N(3), and one O(1) atom. The Cu(1)-N(1) bond length is 1.98 Å. The Cu(1)-N(2) bond length is 1.99 Å. The Cu(1)-N(3) bond length is 1.98 Å. The Cu(1)-O(1) bond length is 2.01 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(1)-N(2) bond length is 1.32 Å. The C(1)-N(3) bond length is 1.37 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 N(1), one N(3), and one H(1) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.35 Å. The C(2)-H(1) 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 Cu(1), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(1) 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 trigonal planar geometry to one C(1), one H(2), and one H(3) atom. The N(4)-H(2) bond length is 0.86 Å. The N(4)-H(3) bond length is 0.86 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) 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(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(1) atom. The H(4)-O(1) bond length is 0.82 Å. O(1) is bonded in a water-like geometry to one Cu(1) and one H(4) atom. Linkers: 3 NC1=NN=C[N]1 ,1 NC1=NC=N[N]1 ,1 NC1=[N]=CN=N1 ,1 NC1=N[N]C=N1. Metal clusters: 3 O[Cu]1=NN=[Cu](O)N=N1. The MOF has largest included sphere 6.83 A, density 1.26 g/cm3, surface area 3582.59 m2/g, accessible volume 0.47 cm3/g
TATYUL_clean	K2Ca3H4(CO)14 crystallizes in the orthorhombic Pccn space group. K(1) is bonded in a 6-coordinate geometry to one H(1), one H(2), one O(3), one O(5), and two equivalent O(7) atoms. The K(1)-H(1) bond length is 2.90 Å. The K(1)-H(2) bond length is 2.84 Å. The K(1)-O(3) bond length is 2.82 Å. The K(1)-O(5) bond length is 2.88 Å. There is one shorter (2.81 Å) and one longer (2.84 Å) K(1)-O(7) bond length. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and edges with two equivalent Ca(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. The Ca(1)-O(2) bond length is 2.32 Å. The Ca(1)-O(3) bond length is 2.27 Å. The Ca(1)-O(4) bond length is 2.31 Å. The Ca(1)-O(5) bond length is 2.27 Å. There is one shorter (2.51 Å) and one longer (2.54 Å) Ca(1)-O(6) bond length. In the second Ca site, Ca(2) is bonded to two equivalent O(3), two equivalent O(5), and four equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(2)O8 hexagonal bipyramids and edges with four equivalent Ca(1)O6 octahedra. Both Ca(2)-O(3) bond lengths are 2.55 Å. Both Ca(2)-O(5) bond lengths are 2.53 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Ca(2)-O(4) bond lengths. 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 1.48 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(7) atom. The C(2)-C(3) bond length is 1.41 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 O(3) atom. The C(4)-O(3) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one O(4) atom. The C(5)-O(4) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one O(5) atom. The C(6)-O(5) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one K(1) and one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one K(1) and one C(7) atom. There are seven 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 distorted bent 120 degrees geometry to one Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Ca(2), and one C(4) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and one C(5) atom to form a mixture of distorted edge and corner-sharing OCa3C tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Ca(2), and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. In the seventh O site, O(7) is bonded in an L-shaped geometry to two equivalent K(1) atoms. Linkers: 8 [O]C(=O)c1cc([O])c([O])c([O])c1. Metal clusters: 8 [K] ,12 [Ca]. The MOF has largest included sphere 3.82 A, density 1.66 g/cm3, surface area 2299.67 m2/g, accessible volume 0.11 cm3/g
SOTXAC_clean	ErC9NH3O7 crystallizes in the monoclinic C2/c space group. Er(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. The Er(1)-O(1) bond length is 2.31 Å. The Er(1)-O(2) bond length is 2.40 Å. The Er(1)-O(4) bond length is 2.29 Å. The Er(1)-O(6) bond length is 2.35 Å. The Er(1)-O(7) bond length is 2.47 Å. There is one shorter (2.26 Å) and one longer (2.90 Å) Er(1)-O(3) bond length. 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(5), and one C(9) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.38 Å. The C(1)-C(9) bond length is 1.49 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 1.36 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 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(7), and one H(3) atom. The C(4)-C(7) bond length is 1.40 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(1), one C(7), and one H(2) atom. The C(5)-C(7) bond length is 1.37 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a linear geometry to one C(6) and one C(7) atom. The C(6)-C(6) bond length is 1.22 Å. The C(6)-C(7) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(8)-O(1) 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 bent 120 degrees geometry to one C(1), one O(3), and one O(6) atom. The C(9)-O(3) bond length is 1.23 Å. The C(9)-O(6) bond length is 1.26 Å. N(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. The N(1)-O(2) bond length is 1.26 Å. The N(1)-O(5) bond length is 1.21 Å. The N(1)-O(7) bond length is 1.25 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(8) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Er(1) and one N(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Er(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Er(1) and one C(8) 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 distorted water-like geometry to one Er(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Er(1) and one N(1) atom. Linkers: 2 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 2 [O]N1O[Er]234(O[C]O[Er]5(O[C]O2)(O[C]O3)(O[C]O4)ON([O])O5)O1. RCSR code: pts. The MOF has largest included sphere 6.13 A, density 1.25 g/cm3, surface area 2846.70 m2/g, accessible volume 0.45 cm3/g
TIXVON_clean	MgH4(C2O)4(CH)4C2O is Indium-derived structured and crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, twelve dimethyl ether molecules, and four MgH4(C2O)4 clusters. In each MgH4(C2O)4 cluster, there are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(7), and one O(8) atom. The Mg(1)-O(3) bond length is 2.14 Å. The Mg(1)-O(5) bond length is 2.20 Å. The Mg(1)-O(7) bond length is 2.04 Å. The Mg(1)-O(8) bond length is 2.01 Å. In the second Mg site, Mg(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Both Mg(2)-O(1) bond lengths are 2.05 Å. Both Mg(2)-O(5) bond lengths are 2.17 Å. Both Mg(2)-O(6) bond lengths are 2.05 Å. There are twelve inequivalent C sites. In the first C site, C(18) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(18)-C(3) bond length is 1.49 Å. The C(18)-C(4) bond length is 1.38 Å. The C(18)-C(5) bond length is 1.38 Å. In the second C site, C(21) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(9) atom. The C(21)-C(16) bond length is 1.38 Å. The C(21)-C(17) bond length is 1.50 Å. The C(21)-C(9) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(3), and one O(5) atom. The C(3)-O(3) bond length is 1.26 Å. The C(3)-O(5) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(18) and one H(5) atom. The C(4)-H(5) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(5)-H(10) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(11) and one H(12) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-H(12) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(21) and one H(1,2) atom. The C(9)-H(1,2) bond length is 0.93 Å. In the eighth 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 1.38 Å. The C(10)-H(4) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(7) atom. The C(11)-C(12) bond length is 1.51 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(6), and one O(8) atom. The C(12)-O(6) bond length is 1.25 Å. The C(12)-O(8) bond length is 1.25 Å. In the eleventh C site, C(16) is bonded in a distorted single-bond geometry to one C(21) and one H(1,2) atom. The C(16)-H(1,2) bond length is 0.93 Å. In the twelfth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(1), and one O(7) atom. The C(17)-O(1) bond length is 1.24 Å. The C(17)-O(7) bond length is 1.26 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(16) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(10) 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(10) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(12) 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 bent 150 degrees geometry to one Mg(2) and one C(17) atom. In the second O site, O(3) is bonded in an L-shaped geometry to one Mg(1) and one C(3) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(3) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(12) atom. In the fifth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(17) atom. In the sixth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(12) atom. Linkers: 12 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 O=[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]=O.[O][C]=O.[O][C]=O. RCSR code: rob. The MOF has largest included sphere 5.07 A, density 0.94 g/cm3, surface area 4865.13 m2/g, accessible volume 0.56 cm3/g
NATXUC_clean	Ag20C38N11H17O19(CF2)5(CF3)5 crystallizes in the monoclinic P2_1/c space group. The structure consists of twenty difluoromethane molecules and twenty trifluoromethane molecules inside a Ag20C38N11H17O19 framework. In the Ag20C38N11H17O19 framework, there are twenty inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted bent 150 degrees geometry to one C(1) and one O(6) atom. The Ag(1)-C(1) bond length is 2.18 Å. The Ag(1)-O(6) bond length is 2.36 Å. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one C(1), one C(2), one N(4), and one O(4) atom. The Ag(2)-C(1) bond length is 2.39 Å. The Ag(2)-C(2) bond length is 2.45 Å. The Ag(2)-N(4) bond length is 2.30 Å. The Ag(2)-O(4) bond length is 2.34 Å. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to one C(2), one N(2), and one O(14) atom. The Ag(3)-C(2) bond length is 2.31 Å. The Ag(3)-N(2) bond length is 2.32 Å. The Ag(3)-O(14) bond length is 2.38 Å. In the fourth Ag site, Ag(4) is bonded in a distorted T-shaped geometry to one C(1), one C(8), and one O(13) atom. The Ag(4)-C(1) bond length is 2.20 Å. The Ag(4)-C(8) bond length is 2.12 Å. The Ag(4)-O(13) bond length is 2.51 Å. In the fifth Ag site, Ag(5) is bonded in a 4-coordinate geometry to one C(1), one C(3), one O(1), and one O(5) atom. The Ag(5)-C(1) bond length is 2.42 Å. The Ag(5)-C(3) bond length is 2.35 Å. The Ag(5)-O(1) bond length is 2.39 Å. The Ag(5)-O(5) bond length is 2.41 Å. In the sixth Ag site, Ag(6) is bonded in a 4-coordinate geometry to one C(2), one C(5), one O(12), and one O(3) atom. The Ag(6)-C(2) bond length is 2.34 Å. The Ag(6)-C(5) bond length is 2.48 Å. The Ag(6)-O(12) bond length is 2.43 Å. The Ag(6)-O(3) bond length is 2.39 Å. In the seventh Ag site, Ag(7) is bonded in a bent 150 degrees geometry to one C(2) and one O(10) atom. The Ag(7)-C(2) bond length is 2.17 Å. The Ag(7)-O(10) bond length is 2.19 Å. In the eighth Ag site, Ag(8) is bonded in a 2-coordinate geometry to one C(3) and one C(8) atom. The Ag(8)-C(3) bond length is 2.55 Å. The Ag(8)-C(8) bond length is 2.37 Å. In the ninth Ag site, Ag(9) is bonded in a distorted trigonal pyramidal geometry to one C(3), one N(6), one O(16), and one O(2) atom. The Ag(9)-C(3) bond length is 2.36 Å. The Ag(9)-N(6) bond length is 2.33 Å. The Ag(9)-O(16) bond length is 2.39 Å. The Ag(9)-O(2) bond length is 2.36 Å. In the tenth Ag site, Ag(10) is bonded in a T-shaped geometry to one C(4), one C(5), and one O(15) atom. The Ag(10)-C(4) bond length is 2.21 Å. The Ag(10)-C(5) bond length is 2.15 Å. The Ag(10)-O(15) bond length is 2.62 Å. In the eleventh Ag site, Ag(11) is bonded in a 3-coordinate geometry to one C(4), one O(8), and one O(9) atom. The Ag(11)-C(4) bond length is 2.13 Å. The Ag(11)-O(8) bond length is 2.35 Å. The Ag(11)-O(9) bond length is 2.30 Å. In the twelfth Ag site, Ag(12) is bonded in a 5-coordinate geometry to one C(3), one C(4), one N(8), one O(16), and one O(7) atom. The Ag(12)-C(3) bond length is 2.39 Å. The Ag(12)-C(4) bond length is 2.44 Å. The Ag(12)-N(8) bond length is 2.35 Å. The Ag(12)-O(16) bond length is 2.81 Å. The Ag(12)-O(7) bond length is 2.31 Å. In the thirteenth Ag site, Ag(13) is bonded in a 3-coordinate geometry to one C(3), one O(17), and one O(18) atom. The Ag(13)-C(3) bond length is 2.14 Å. The Ag(13)-O(17) bond length is 2.54 Å. The Ag(13)-O(18) bond length is 2.30 Å. In the fourteenth Ag site, Ag(14) is bonded in a 4-coordinate geometry to one C(5), one C(6), one N(7), and one O(17) atom. The Ag(14)-C(5) bond length is 2.37 Å. The Ag(14)-C(6) bond length is 2.39 Å. The Ag(14)-N(7) bond length is 2.25 Å. The Ag(14)-O(17) bond length is 2.49 Å. In the fifteenth Ag site, Ag(15) is bonded in a 4-coordinate geometry to one C(5), one C(6), one C(7), one C(8), and one O(11) atom. The Ag(15)-C(5) bond length is 2.27 Å. The Ag(15)-C(6) bond length is 2.59 Å. The Ag(15)-C(7) bond length is 2.38 Å. The Ag(15)-C(8) bond length is 2.36 Å. The Ag(15)-O(11) bond length is 2.62 Å. In the sixteenth Ag site, Ag(16) is bonded in a distorted T-shaped geometry to one C(6), one N(10), and one O(6) atom. The Ag(16)-C(6) bond length is 2.13 Å. The Ag(16)-N(10) bond length is 2.24 Å. The Ag(16)-O(6) bond length is 2.60 Å. In the seventeenth Ag site, Ag(17) is bonded in a 3-coordinate geometry to one C(6), one N(3), and one O(13) atom. The Ag(17)-C(6) bond length is 2.15 Å. The Ag(17)-N(3) bond length is 2.24 Å. The Ag(17)-O(13) bond length is 2.44 Å. In the eighteenth Ag site, Ag(18) is bonded in a 3-coordinate geometry to one C(8), one N(1), and one O(11) atom. The Ag(18)-C(8) bond length is 2.23 Å. The Ag(18)-N(1) bond length is 2.25 Å. The Ag(18)-O(11) bond length is 2.54 Å. In the nineteenth Ag site, Ag(19) is bonded in a 4-coordinate geometry to one C(7), one N(9), one O(19), and one O(9) atom. The Ag(19)-C(7) bond length is 2.15 Å. The Ag(19)-N(9) bond length is 2.31 Å. The Ag(19)-O(19) bond length is 2.45 Å. The Ag(19)-O(9) bond length is 2.71 Å. In the twentieth Ag site, Ag(20) is bonded in a 3-coordinate geometry to one C(7), one N(5), and one O(15) atom. The Ag(20)-C(7) bond length is 2.13 Å. The Ag(20)-N(5) bond length is 2.26 Å. The Ag(20)-O(15) bond length is 2.51 Å. There are thirty-eight inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to one Ag(1), one Ag(2), one Ag(4), one Ag(5), and one C(2) atom. The C(1)-C(2) bond length is 1.19 Å. In the second C site, C(2) is bonded in a 5-coordinate geometry to one Ag(2), one Ag(3), one Ag(6), one Ag(7), and one C(1) atom. In the third C site, C(3) is bonded to one Ag(12), one Ag(13), one Ag(5), one Ag(8), one Ag(9), and one C(4) atom to form distorted corner-sharing CAg5C octahedra. The C(3)-C(4) bond length is 1.19 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one Ag(10), one Ag(11), one Ag(12), and one C(3) atom. In the fifth C site, C(5) is bonded to one Ag(10), one Ag(14), one Ag(15), one Ag(6), and one C(6) atom to form distorted corner-sharing CAg4C square pyramids. The C(5)-C(6) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a 5-coordinate geometry to one Ag(14), one Ag(15), one Ag(16), one Ag(17), and one C(5) atom. In the seventh C site, C(7) is bonded in a 4-coordinate geometry to one Ag(15), one Ag(19), one Ag(20), and one C(8) atom. The C(7)-C(8) bond length is 1.20 Å. In the eighth C site, C(8) is bonded to one Ag(15), one Ag(18), one Ag(4), one Ag(8), and one C(7) atom to form distorted CAg4C trigonal bipyramids that share a cornercorner with one C(3)Ag5C octahedra and a cornercorner with one C(5)Ag4C square pyramid. The corner-sharing octahedral tilt angles are 58°. In the ninth 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 1.27 Å. The C(9)-O(2) bond length is 1.19 Å. In the tenth 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 1.22 Å. The C(12)-O(4) bond length is 1.27 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.24 Å. In the twelfth C site, C(18) is bonded in a distorted trigonal planar geometry to one O(7) and one O(8) atom. The C(18)-O(7) bond length is 1.26 Å. The C(18)-O(8) bond length is 1.24 Å. In the thirteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(21)-O(10) bond length is 1.23 Å. The C(21)-O(9) bond length is 1.26 Å. In the fourteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(24)-O(11) bond length is 1.22 Å. The C(24)-O(12) bond length is 1.26 Å. In the fifteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one N(1) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-N(1) bond length is 1.30 Å. In the sixteenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one N(2), and one H(1) atom. The C(26)-N(2) bond length is 1.33 Å. The C(26)-H(1) bond length is 0.93 Å. In the seventeenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(28), one N(2), and one H(2) atom. The C(27)-C(28) bond length is 1.37 Å. The C(27)-N(2) bond length is 1.30 Å. The C(27)-H(2) bond length is 0.93 Å. In the eighteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(1), and one H(3) atom. The C(28)-N(1) bond length is 1.35 Å. The C(28)-H(3) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(13), and one O(14) atom. The C(29)-C(30) bond length is 1.50 Å. The C(29)-O(13) bond length is 1.28 Å. The C(29)-O(14) bond length is 1.22 Å. In the twentieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one N(3) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-N(3) bond length is 1.34 Å. In the twenty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(30), one N(4), and one H(4) atom. The C(31)-N(4) bond length is 1.32 Å. The C(31)-H(4) bond length is 0.93 Å. In the twenty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(33), one N(4), and one H(5) atom. The C(32)-C(33) bond length is 1.35 Å. The C(32)-N(4) bond length is 1.37 Å. The C(32)-H(5) bond length is 0.93 Å. In the twenty-third C site, C(33) is bonded in a distorted trigonal planar geometry to one C(32), one N(3), and one H(6) atom. The C(33)-N(3) bond length is 1.33 Å. The C(33)-H(6) bond length is 0.93 Å. In the twenty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(15), and one O(16) atom. The C(34)-C(35) bond length is 1.51 Å. The C(34)-O(15) bond length is 1.29 Å. The C(34)-O(16) bond length is 1.24 Å. In the twenty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one C(36), and one N(5) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-N(5) bond length is 1.33 Å. In the twenty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(6), and one H(7) atom. The C(36)-N(6) bond length is 1.33 Å. The C(36)-H(7) bond length is 0.93 Å. In the twenty-seventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(8) atom. The C(37)-N(6) bond length is 1.33 Å. The C(37)-H(8) bond length is 0.93 Å. In the twenty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(9) atom. The C(38)-N(5) bond length is 1.32 Å. The C(38)-H(9) bond length is 0.93 Å. In the twenty-ninth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(17), and one O(18) atom. The C(39)-C(40) bond length is 1.52 Å. The C(39)-O(17) bond length is 1.26 Å. The C(39)-O(18) bond length is 1.21 Å. In the thirtieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one C(41), and one N(7) atom. The C(40)-C(41) bond length is 1.36 Å. The C(40)-N(7) bond length is 1.33 Å. In the thirty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(40), one N(8), and one H(10) atom. The C(41)-N(8) bond length is 1.35 Å. The C(41)-H(10) bond length is 0.93 Å. In the thirty-second C site, C(42) is bonded in a distorted trigonal planar geometry to one C(43), one N(8), and one H(11) atom. The C(42)-C(43) bond length is 1.36 Å. The C(42)-N(8) bond length is 1.35 Å. The C(42)-H(11) bond length is 0.93 Å. In the thirty-third C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(42), one N(7), and one H(12) atom. The C(43)-N(7) bond length is 1.32 Å. The C(43)-H(12) bond length is 0.93 Å. In the thirty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(45), one N(11), and one O(19) atom. The C(44)-C(45) bond length is 1.54 Å. The C(44)-N(11) bond length is 1.33 Å. The C(44)-O(19) bond length is 1.21 Å. In the thirty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one N(9) atom. The C(45)-N(9) bond length is 1.31 Å. In the thirty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(15) atom. The C(46)-N(10) bond length is 1.34 Å. The C(46)-H(15) bond length is 0.93 Å. In the thirty-seventh C site, C(47) is bonded in a distorted trigonal planar geometry to one C(48), one N(10), and one H(16) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-N(10) bond length is 1.31 Å. The C(47)-H(16) bond length is 0.93 Å. In the thirty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(47), one N(9), and one H(17) atom. The C(48)-N(9) bond length is 1.32 Å. The C(48)-H(17) bond length is 0.93 Å. There are eleven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(18), one C(25), and one C(28) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(26), and one C(27) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(17), one C(30), and one C(33) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(31), and one C(32) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(20), one C(35), and one C(38) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(9), one C(36), and one C(37) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(14), one C(40), and one C(43) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(12), one C(41), and one C(42) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ag(19), one C(45), and one C(48) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ag(16), one C(46), and one C(47) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(44), one H(13), and one H(14) atom. The N(11)-H(13) bond length is 0.86 Å. The N(11)-H(14) bond length is 0.86 Å. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(26) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(27) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(31) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(32) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(33) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(36) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(37) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(38) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(41) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(42) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(43) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(11) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(11) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(46) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(47) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(48) atom. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ag(5) and one C(9) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ag(9) and one C(9) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ag(6) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ag(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ag(5) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(16), and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ag(12) and one C(18) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ag(11) and one C(18) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Ag(11), one Ag(19), and one C(21) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ag(7) and one C(21) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ag(15), one Ag(18), and one C(24) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ag(6) and one C(24) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ag(17), one Ag(4), and one C(29) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ag(3) and one C(29) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Ag(10), one Ag(20), and one C(34) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ag(12), one Ag(9), and one C(34) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ag(13), one Ag(14), and one C(39) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ag(13) and one C(39) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Ag(19) and one C(44) atom. Linkers: 4 NC(=O)c1cnccn1 ,16 [O]C(=O)c1cnccn1. Metal clusters: 80 [Ag]. The MOF has largest included sphere 5.26 A, density 2.74 g/cm3, surface area 2136.63 m2/g, accessible volume 0.13 cm3/g
UMOYOM01_clean	CuC26H10O5 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 fourteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.37 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 0.95 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 H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh 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)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(14), one C(5), and one C(9) atom. The C(8)-C(14) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(13), one C(8), and one H(5) atom. The C(9)-C(13) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a 4-coordinate geometry to one C(10), one C(11), one C(12), and one O(3) atom. The C(10)-C(10) bond length is 0.85 Å. The C(10)-C(11) bond length is 1.19 Å. The C(10)-C(12) bond length is 1.56 Å. The C(10)-O(3) bond length is 1.52 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. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(13) and two equivalent C(9) atoms. The C(13)-C(13) bond length is 1.45 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(14)-O(3) bond length is 1.37 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one C(14) and two equivalent C(10) atoms. Linkers: 9 [O]C(=O)c1ccc(-c2cc(-c3cc(-c4ccc(C([O])=O)cc4)c(OC45[C][C][C]4[C][C]5)c(-c4ccc(C([O])=O)cc4)c3)cc(-c3ccc(C([O])=O)cc3)c2OC23[C][C][C]2[C][C]3)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 8.80 A, density 0.62 g/cm3, surface area 4532.36 m2/g, accessible volume 1.03 cm3/g
LAJJAK_clean	Zn2C11H7(N3O2)2CH crystallizes in the orthorhombic Pnma space group. The structure consists of four 02329_fluka molecules inside a Zn2C11H7(N3O2)2 framework. In the Zn2C11H7(N3O2)2 framework, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one O(1) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-N(2) bond length is 1.98 Å. The Zn(1)-N(3) bond length is 2.00 Å. The Zn(1)-O(1) bond length is 1.94 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(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 1.29 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-N(3) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.23 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 1.37 Å. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(4) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Zn(1), one C(1), 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 3-coordinate geometry to one Zn(1), one C(2), and one N(2) atom. There are four inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(3) atom. Linkers: 6 [N]1=CN=NC=1 ,2 C1=NC=N[N]1 ,4 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn]1=NN=[Zn](O[C]=O)N=N1. The MOF has largest included sphere 5.26 A, density 1.17 g/cm3, surface area 4092.06 m2/g, accessible volume 0.52 cm3/g
FITGEW_clean	NiC10H7(NO2)2(CH)4C4H3 is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of one hundred and forty-four 02329_fluka molecules, thirty-six isobutylene molecules, and thirty-six NiC10H7(NO2)2 clusters. In eighteen of the NiC10H7(NO2)2 clusters, Ni(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(4) atom. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-N(2) bond length is 2.13 Å. The Ni(1)-O(1) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.04 Å. There are ten 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 1.25 Å. The C(9)-O(2) bond length is 1.26 Å. In the second C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(10)-O(3) bond length is 1.27 Å. The C(10)-O(4) bond length is 1.26 Å. In the third C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(1), and one H(9) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(1) bond length is 1.34 Å. The C(13)-H(9) bond length is 0.95 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(10) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(10) bond length is 0.95 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 1.40 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), one C(17), and one H(11) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(11) bond length is 0.95 Å. In the seventh C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one H(12) atom. The C(17)-N(1) bond length is 1.36 Å. The C(17)-H(12) bond length is 0.95 Å. In the eighth C site, C(18) is bonded in a distorted single-bond geometry to one C(15) and one H(13) atom. The C(18)-H(13) bond length is 0.95 Å. In the ninth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(16) atom. The C(22)-N(2) bond length is 1.33 Å. The C(22)-H(16) bond length is 0.95 Å. In the tenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(17) atom. The C(23)-N(2) bond length is 1.34 Å. The C(23)-H(17) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(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 Ni(1), one C(22), and one C(23) atom. There are seven inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(23) 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 Ni(1) and one C(9) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(9) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(10) atom. In eighteen of the NiC10H7(NO2)2 clusters, Ni(2) is bonded in a square pyramidal geometry to one N(3), one N(4), one O(5), one O(6), and one O(8) atom. The Ni(2)-N(3) bond length is 2.06 Å. The Ni(2)-N(4) bond length is 2.05 Å. The Ni(2)-O(5) bond length is 2.13 Å. The Ni(2)-O(6) bond length is 2.11 Å. The Ni(2)-O(8) bond length is 2.03 Å. There are ten inequivalent C sites. In the first 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 1.27 Å. The C(12)-O(6) bond length is 1.26 Å. In the second C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(11)-O(7) bond length is 1.25 Å. The C(11)-O(8) bond length is 1.26 Å. In the third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(19) atom. The C(25)-N(3) bond length is 1.33 Å. The C(25)-H(19) bond length is 0.95 Å. In the fourth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(22) atom. The C(29)-N(3) bond length is 1.34 Å. The C(29)-H(22) bond length is 0.95 Å. In the fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(31)-C(32) bond length is 1.46 Å. The C(31)-H(24) bond length is 0.95 Å. In the sixth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-C(36) bond length is 1.39 Å. In the seventh C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(34), and one H(25) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-H(25) bond length is 0.95 Å. In the eighth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one N(4), and one H(26) atom. The C(34)-N(4) bond length is 1.34 Å. The C(34)-H(26) bond length is 0.95 Å. In the ninth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(36), one N(4), and one H(27) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-N(4) bond length is 1.35 Å. The C(35)-H(27) bond length is 0.95 Å. In the tenth C site, C(36) is bonded in a distorted single-bond geometry to one C(32), one C(35), and one H(28) atom. The C(36)-H(28) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Ni(2), one C(25), and one C(29) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Ni(2), one C(34), and one C(35) atom. There are seven inequivalent H sites. In the first H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the second H site, H(22) is bonded in a single-bond geometry to one C(29) atom. In the third H site, H(25) is bonded in a single-bond geometry to one C(33) atom. In the fourth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the fifth H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the sixth H site, H(28) is bonded in a single-bond geometry to one C(36) atom. In the seventh H site, H(24) is bonded in a single-bond geometry to one C(31) atom. There are four inequivalent O sites. In the first O site, O(5) is bonded in an L-shaped geometry to one Ni(2) and one C(12) atom. In the second O site, O(6) is bonded in a distorted L-shaped geometry to one Ni(2) and one C(12) atom. In the third O site, O(7) is bonded in a single-bond geometry to one C(11) atom. In the fourth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(11) atom. Linkers: 36 C(=C/c1ccncc1)\c1ccncc1 ,18 [O]C(=O)[C@@H]1[C@@H]2C=C[C@@H]([C@@H](C([O])=O)[C@H]2C([O])=O)[C@@H]1C([O])=O. Metal clusters: 18 O=[C]O[Ni]O[C]=O ,18 O=[C]O[Ni]1O[C]O1. The MOF has largest included sphere 9.87 A, density 1.09 g/cm3, surface area 4481.31 m2/g, accessible volume 0.39 cm3/g
YEKXUJ_clean	Cu(OOCC6H4COO)(CH)4C2NH2 is Indium-derived structured and crystallizes in the tetragonal I4_122 space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, eight dimethylazanium molecules, and four Cu(OOCC6H4COO) clusters. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.93 Å. Both Cu(1)-O(2) bond lengths are 2.00 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc(cc1)[NH2]c1ccc(cc1)C(=O)[O]. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: dia. The MOF has largest included sphere 7.55 A, density 0.94 g/cm3, surface area 4073.15 m2/g, accessible volume 0.52 cm3/g
NILGOG_clean	CoH28(C7N2)4 is Indium-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four CoH28(C7N2)4 clusters. Co(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(3) atoms. Both Co(1)-N(1) bond lengths are 2.08 Å. Both Co(1)-N(3) bond lengths are 2.11 Å. There are fourteen inequivalent C sites. In the first C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(14)-N(1) bond length is 1.36 Å. The C(14)-H(14) bond length is 0.93 Å. In the second C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(13)-N(2) bond length is 1.41 Å. The C(13)-H(13) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. The C(1)-C(8) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(7) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.36 Å. The C(2)-C(7) bond length is 1.51 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(2) atom. The C(3)-N(4) bond length is 1.37 Å. The C(3)-H(2) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(3) atom. The C(4)-N(3) bond length is 1.32 Å. The C(4)-N(4) bond length is 1.35 Å. The C(4)-H(3) bond length is 0.93 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(2) bond length is 1.36 Å. The C(6)-H(5) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a 3-coordinate geometry to one C(2); one N(4); and two equivalent H(6,7) atoms. The C(7)-N(4) bond length is 1.46 Å. Both C(7)-H(6,7) bond lengths are 0.97 Å. In the tenth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(12) atom. The C(8)-C(11) bond length is 1.40 Å. The C(8)-C(12) bond length is 1.52 Å. In the eleventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(9)-N(3) bond length is 1.36 Å. The C(9)-H(8) bond length is 0.93 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(9) atom. The C(10)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(8) and one H(10) atom. The C(11)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(12) is bonded in a 3-coordinate geometry to one C(8), one N(2), one H(11), and one H(12) atom. The C(12)-N(2) bond length is 1.46 Å. The C(12)-H(11) bond length is 0.97 Å. The C(12)-H(12) bond length is 0.97 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(14), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(12), one C(13), 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(4), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(7) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(6,7) 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(9) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(12) 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(13) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. Linkers: 3 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1. Metal clusters: 2 [Co]. The MOF has largest included sphere 8.61 A, density 0.44 g/cm3, surface area 5553.41 m2/g, accessible volume 1.73 cm3/g
POLDOK_clean	CuC8H8(N3O2)2 is Indium-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eight CuC8H8(N3O2)2 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(1) atoms. Both Cu(1)-N(2) bond lengths are 1.97 Å. Both Cu(1)-O(1) bond lengths are 1.95 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.22 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 1.45 Å. Both C(2)-H(1,2) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(3) atom. The C(3)-N(2) bond length is 1.36 Å. The C(3)-N(3) bond length is 1.31 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(4)-N(1) bond length is 1.32 Å. The C(4)-N(2) bond length is 1.32 Å. The C(4)-H(4) 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 C(2), one C(4), and one N(3) atom. The N(1)-N(3) bond length is 1.36 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(3) and one N(1) 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) 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(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 1 O=[C]O[Cu].O=[C]O[Cu].O=[C]O[Cu].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2][N][N].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[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]=[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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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Metal clusters: 1 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.06 A, density 1.44 g/cm3, surface area 4200.98 m2/g, accessible volume 0.32 cm3/g
EMUVAL_clean	SmC11H4O6Br(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a SmC11H4O6Br framework. In the SmC11H4O6Br framework, Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and one Br(1) atom. The Sm(1)-O(1) bond length is 2.37 Å. The Sm(1)-O(2) bond length is 2.38 Å. The Sm(1)-O(3) bond length is 2.44 Å. The Sm(1)-O(5) bond length is 2.41 Å. The Sm(1)-O(6) bond length is 2.39 Å. There is one shorter (2.38 Å) and one longer (2.77 Å) Sm(1)-O(4) bond length. The Sm(1)-Br(1) bond length is 2.83 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(2) atom. The C(1)-C(10) bond length is 1.44 Å. The C(1)-C(11) bond length is 1.51 Å. The C(1)-C(2) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(5) atom. The C(4)-C(12) bond length is 1.52 Å. The C(4)-C(5) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.44 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(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. In the ninth C site, C(11) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.27 Å. The C(11)-O(2) bond length is 1.25 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.26 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(13)-O(5) bond length is 1.24 Å. The C(13)-O(6) bond length is 1.26 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(6) atom. In the fourth H site, H(6) 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 150 degrees geometry to one Sm(1) and one C(11) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Sm(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sm(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sm(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Sm(1) and one C(13) atom. Br(1) is bonded in a single-bond geometry to one Sm(1) atom. Linkers: 2 [O]C(=O)C([O])=O ,4 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 4 [Sm]. The MOF has largest included sphere 4.92 A, density 1.60 g/cm3, surface area 3041.49 m2/g, accessible volume 0.31 cm3/g
UZANEP_clean	NdZnC12H4(NO4)2CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a NdZnC12H4(NO4)2 framework. In the NdZnC12H4(NO4)2 framework, Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Nd(1)-O(1) bond length is 2.53 Å. The Nd(1)-O(2) bond length is 2.57 Å. The Nd(1)-O(3) bond length is 2.37 Å. The Nd(1)-O(4) bond length is 2.37 Å. The Nd(1)-O(5) bond length is 2.55 Å. The Nd(1)-O(6) bond length is 2.50 Å. The Nd(1)-O(7) bond length is 2.42 Å. Zn(1) is bonded in a see-saw-like geometry to one N(1), one N(2), one O(6), and one O(8) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-O(6) bond length is 2.15 Å. The Zn(1)-O(8) bond length is 2.17 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.50 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(2) bond length is 1.27 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.27 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.28 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one N(1) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-N(1) bond length is 1.38 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one N(2) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-N(2) bond length is 1.38 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.27 Å. The C(12)-O(8) bond length is 1.26 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(13)-N(1) bond length is 1.33 Å. The C(13)-N(2) bond length is 1.33 Å. The C(13)-H(5) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(10), and one C(13) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one C(13) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nd(1), one Zn(1), and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Zn(1) and one C(12) atom. Linkers: 4 [O]C(=O)c1cccc(C([O])=O)c1 ,3 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 4 [Nd] ,4 [Zn]. The MOF has largest included sphere 4.62 A, density 1.81 g/cm3, surface area 2839.62 m2/g, accessible volume 0.23 cm3/g
QATVUE_clean	CuC18H10(N4O)2(CH)6 crystallizes in the tetragonal I-42d space group. The structure consists of forty-eight 02329_fluka molecules inside a CuC18H10(N4O)2 framework. In the CuC18H10(N4O)2 framework, Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms. Both Cu(1)-N(1) bond lengths are 2.05 Å. Both Cu(1)-N(2) bond lengths are 2.47 Å. Both Cu(1)-N(4) bond lengths are 2.05 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 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 single-bond geometry to one N(1) atom. The C(5)-N(1) bond length is 1.36 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(1) atom. The C(6)-N(2) bond length is 1.28 Å. The C(6)-O(1) bond length is 1.32 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(3), and one O(1) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(3) bond length is 1.27 Å. The C(7)-O(1) bond length is 1.38 Å. In the fifth 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 1.41 Å. The C(8)-C(9) bond length is 1.38 Å. In the sixth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(11), one C(8), and one H(5) atom. The C(9)-C(11) bond length is 1.37 Å. The C(9)-H(5) bond length is 0.93 Å. In the seventh 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 eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(4), and one H(7) atom. The C(11)-N(4) bond length is 1.30 Å. The C(11)-H(7) 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(4) and one H(8) atom. The C(12)-N(4) bond length is 1.36 Å. The C(12)-H(8) 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 distorted single-bond geometry to one Cu(1), 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 water-like geometry to one C(7) and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(12) 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(5) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. O(1) is bonded in a water-like geometry to one C(6) and one C(7) atom. Linkers: 16 c1ccc(-c2nnc(-c3ccncc3)o2)nc1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 6.39 A, density 1.03 g/cm3, surface area 4761.22 m2/g, accessible volume 0.44 cm3/g
PURRIE_clean	Zn2C48H45(NO)8(CH)2 crystallizes in the orthorhombic Pnma space group. The structure consists of sixteen 02329_fluka molecules inside a Zn2C48H45(NO)8 framework. In the Zn2C48H45(NO)8 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(2), one N(4), one O(1), and one O(3) atom. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 2.02 Å. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1), one O(11), and one O(8) atom. Both Zn(2)-N(1) bond lengths are 2.02 Å. The Zn(2)-O(11) bond length is 2.04 Å. The Zn(2)-O(8) bond length is 2.02 Å. In the third Zn site, Zn(3) is bonded in a distorted tetrahedral geometry to two equivalent N(3), one O(6), and one O(9) atom. Both Zn(3)-N(3) bond lengths are 2.01 Å. The Zn(3)-O(6) bond length is 2.02 Å. The Zn(3)-O(9) bond length is 1.99 Å. There are fifty-five inequivalent C sites. In the first C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(5), and one O(6) atom. The C(43)-C(44) bond length is 1.49 Å. The C(43)-O(5) bond length is 1.24 Å. The C(43)-O(6) bond length is 1.29 Å. In the second C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(49) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(49) bond length is 1.39 Å. In the third C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(46) atom. The C(45)-H(46) bond length is 0.97 Å. In the fourth C site, C(47) is bonded in a single-bond geometry to one C(48) and one H(47) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-H(47) bond length is 0.91 Å. In the fifth C site, C(48) is bonded in a trigonal planar geometry to one C(47), one C(49), and one C(50) atom. The C(48)-C(49) bond length is 1.41 Å. The C(48)-C(50) bond length is 1.50 Å. In the sixth C site, C(49) is bonded in a distorted single-bond geometry to one C(44), one C(48), and one H(48) atom. The C(49)-H(48) bond length is 0.98 Å. In the seventh C site, C(50) is bonded in a bent 120 degrees geometry to one C(48), one O(7), and one O(8) atom. The C(50)-O(7) bond length is 1.23 Å. The C(50)-O(8) bond length is 1.29 Å. In the eighth C site, C(51) is bonded in a bent 120 degrees geometry to one C(52), one O(10), and one O(9) atom. The C(51)-C(52) bond length is 1.50 Å. The C(51)-O(10) bond length is 1.23 Å. The C(51)-O(9) bond length is 1.31 Å. In the ninth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(57) atom. The C(52)-C(53) bond length is 1.36 Å. The C(52)-C(57) bond length is 1.40 Å. In the tenth C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(44) atom. The C(53)-H(44) bond length is 0.91 Å. In the eleventh C site, C(55) is bonded in a distorted single-bond geometry to one C(56) and one H(51) atom. The C(55)-C(56) bond length is 1.39 Å. The C(55)-H(51) bond length is 1.07 Å. In the twelfth C site, C(56) is bonded in a trigonal planar geometry to one C(55), one C(57), and one C(58) atom. The C(56)-C(57) bond length is 1.40 Å. The C(56)-C(58) bond length is 1.52 Å. In the thirteenth C site, C(57) is bonded in a distorted single-bond geometry to one C(52), one C(56), and one H(50) atom. The C(57)-H(50) bond length is 0.85 Å. In the fourteenth C site, C(58) is bonded in a bent 120 degrees geometry to one C(56), one O(11), and one O(12) atom. The C(58)-O(11) bond length is 1.27 Å. The C(58)-O(12) bond length is 1.23 Å. In the fifteenth C site, C(1) is bonded in a 3-coordinate geometry to one C(2), one N(5), one H(1), and one H(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-N(5) 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. In the sixteenth 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 1.41 Å. In the seventeenth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(39), and one C(4) atom. The C(3)-C(39) bond length is 1.50 Å. The C(3)-C(4) bond length is 1.39 Å. In the eighteenth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the nineteenth C site, C(5) is bonded in a trigonal planar geometry to one C(38), one C(4), and one C(6) atom. The C(5)-C(38) bond length is 1.54 Å. The C(5)-C(6) bond length is 1.40 Å. In the twentieth 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 1.51 Å. In the twenty-first C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(37), and one C(6) atom. The C(7)-C(37) bond length is 1.51 Å. In the twenty-second C site, C(8) is bonded in a 3-coordinate geometry to one C(6), one N(6), one H(4), and one H(5) atom. The C(8)-N(6) bond length is 1.48 Å. The C(8)-H(4) bond length is 0.97 Å. The C(8)-H(5) bond length is 0.97 Å. In the twenty-third C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(5), and one H(43) atom. The C(9)-N(1) bond length is 1.31 Å. The C(9)-N(5) bond length is 1.33 Å. The C(9)-H(43) bond length is 0.85 Å. In the twenty-fourth C site, C(10) is bonded in a 3-coordinate geometry to one C(11), one N(5), and one H(6) atom. The C(10)-C(11) bond length is 1.34 Å. The C(10)-N(5) bond length is 1.36 Å. The C(10)-H(6) bond length is 0.93 Å. In the twenty-fifth C site, C(11) is bonded in a 3-coordinate geometry to one C(10), one N(1), and one H(7) atom. The C(11)-N(1) bond length is 1.36 Å. The C(11)-H(7) bond length is 0.93 Å. In the twenty-sixth C site, C(12) is bonded in a trigonal planar geometry to one N(2), one N(6), and one H(8) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-N(6) bond length is 1.33 Å. The C(12)-H(8) bond length is 0.93 Å. In the twenty-seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(6), and one H(9) atom. The C(13)-C(14) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.38 Å. The C(13)-H(9) bond length is 0.93 Å. In the twenty-eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(2), and one H(10) atom. The C(14)-N(2) bond length is 1.37 Å. The C(14)-H(10) bond length is 0.93 Å. In the twenty-ninth C site, C(15) is bonded in a trigonal planar geometry to one N(4), one N(7), and one H(11) atom. The C(15)-N(4) bond length is 1.32 Å. The C(15)-N(7) bond length is 1.33 Å. The C(15)-H(11) bond length is 0.93 Å. In the thirtieth C site, C(16) is bonded in a 3-coordinate geometry to one C(17), one N(7), and one H(12) atom. The C(16)-C(17) bond length is 1.34 Å. The C(16)-N(7) bond length is 1.36 Å. The C(16)-H(12) bond length is 0.93 Å. In the thirty-first C site, C(17) is bonded in a 3-coordinate geometry to one C(16), one N(4), and one H(13) atom. The C(17)-N(4) bond length is 1.37 Å. The C(17)-H(13) bond length is 0.93 Å. In the thirty-second C site, C(18) is bonded in a 3-coordinate geometry to one C(19); one N(7); and two equivalent H(14,15) atoms. The C(18)-C(19) bond length is 1.51 Å. The C(18)-N(7) bond length is 1.48 Å. Both C(18)-H(14,15) bond lengths are 0.97 Å. In the thirty-third C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(24) bond length is 1.39 Å. In the thirty-fourth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(22), and one C(40) atom. The C(20)-C(22) bond length is 1.37 Å. The C(20)-C(40) bond length is 1.53 Å. In the thirty-fifth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(42) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(23) bond length is 1.39 Å. The C(21)-C(42) bond length is 1.50 Å. In the thirty-sixth C site, C(22) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the thirty-seventh C site, C(23) is bonded in a trigonal planar geometry to one C(21), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-C(28) bond length is 1.51 Å. In the thirty-eighth C site, C(24) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(41) atom. The C(24)-C(41) bond length is 1.51 Å. In the thirty-ninth C site, C(25) is bonded in a 3-coordinate geometry to one C(26), one N(3), and one H(16) atom. The C(25)-C(26) bond length is 1.34 Å. The C(25)-N(3) bond length is 1.35 Å. The C(25)-H(16) bond length is 0.93 Å. In the fortieth C site, C(26) is bonded in a distorted water-like geometry to one C(25), one N(8), and one H(42) atom. The C(26)-N(8) bond length is 1.36 Å. The C(26)-H(42) bond length is 0.87 Å. In the forty-first C site, C(27) is bonded in a trigonal planar geometry to one N(3), one N(8), and one H(38) atom. The C(27)-N(3) bond length is 1.31 Å. The C(27)-N(8) bond length is 1.32 Å. The C(27)-H(38) bond length is 1.01 Å. In the forty-second C site, C(28) is bonded in a 3-coordinate geometry to one C(23); one N(8); and two equivalent H(17,18) atoms. The C(28)-N(8) bond length is 1.47 Å. Both C(28)-H(17,18) bond lengths are 0.97 Å. In the forty-third C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(1), and one O(2) atom. The C(29)-C(30) bond length is 1.50 Å. The C(29)-O(1) bond length is 1.28 Å. The C(29)-O(2) bond length is 1.22 Å. In the forty-fourth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(35) bond length is 1.39 Å. In the forty-fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(40) atom. The C(31)-H(40) bond length is 0.93 Å. In the forty-sixth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(3), and one O(4) atom. The C(33)-C(34) bond length is 1.51 Å. The C(33)-O(3) bond length is 1.29 Å. The C(33)-O(4) bond length is 1.23 Å. In the forty-seventh 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 1.37 Å. The C(34)-C(36) bond length is 1.37 Å. In the forty-eighth C site, C(35) is bonded in a single-bond geometry to one C(30), one C(34), and one H(39) atom. The C(35)-H(39) bond length is 0.87 Å. In the forty-ninth C site, C(36) is bonded in a distorted single-bond geometry to one C(34) and one H(41) atom. The C(36)-H(41) bond length is 0.95 Å. In the fiftieth C site, C(37) is bonded in a trigonal non-coplanar geometry to one C(7), one H(20), one H(21), and one H(22) atom. The C(37)-H(20) bond length is 0.96 Å. The C(37)-H(21) bond length is 0.96 Å. The C(37)-H(22) bond length is 0.96 Å. In the fifty-first C site, C(38) is bonded in a trigonal non-coplanar geometry to one C(5) and three equivalent H(23,24,25) atoms. All C(38)-H(23,24,25) bond lengths are 0.96 Å. In the fifty-second C site, C(39) is bonded in a trigonal non-coplanar geometry to one C(3), one H(26), one H(27), and one H(28) atom. The C(39)-H(26) bond length is 0.96 Å. The C(39)-H(27) bond length is 0.96 Å. The C(39)-H(28) bond length is 0.96 Å. In the fifty-third C site, C(40) is bonded in a trigonal non-coplanar geometry to one C(20); one H(31); and two equivalent H(29,30) atoms. The C(40)-H(31) bond length is 0.96 Å. Both C(40)-H(29,30) bond lengths are 0.96 Å. In the fifty-fourth C site, C(41) is bonded in a trigonal non-coplanar geometry to one C(24) and three equivalent H(32,33,34) atoms. All C(41)-H(32,33,34) bond lengths are 0.96 Å. In the fifty-fifth C site, C(42) is bonded in a trigonal non-coplanar geometry to one C(21); one H(37); and two equivalent H(35,36) atoms. The C(42)-H(37) bond length is 0.96 Å. Both C(42)-H(35,36) bond lengths are 0.96 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(11), and one C(9) 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 Zn(3), one C(25), and one C(27) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(15), and one C(17) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(9) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(8) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(18) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(28) atom. There are forty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) 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(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(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(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14,15) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(17,18) is bonded in a single-bond geometry to one C(28) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(37) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(37) atom. In the twentieth H site, H(23,24,25) is bonded in a single-bond geometry to one C(38) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(39) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(39) atom. In the twenty-third H site, H(28) is bonded in a single-bond geometry to one C(39) atom. In the twenty-fourth H site, H(29,30) is bonded in a single-bond geometry to one C(40) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(40) atom. In the twenty-sixth H site, H(32,33,34) is bonded in a single-bond geometry to one C(41) atom. In the twenty-seventh H site, H(35,36) is bonded in a single-bond geometry to one C(42) atom. In the twenty-eighth H site, H(37) is bonded in a single-bond geometry to one C(42) atom. In the twenty-ninth H site, H(38) is bonded in a single-bond geometry to one C(27) atom. In the thirtieth H site, H(39) is bonded in a single-bond geometry to one C(35) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(31) atom. In the thirty-second H site, H(41) is bonded in a single-bond geometry to one C(36) atom. In the thirty-third H site, H(42) is bonded in a single-bond geometry to one C(26) atom. In the thirty-fourth H site, H(43) is bonded in a single-bond geometry to one C(9) atom. In the thirty-fifth H site, H(44) is bonded in a single-bond geometry to one C(53) atom. In the thirty-sixth H site, H(46) is bonded in a single-bond geometry to one C(45) atom. In the thirty-seventh H site, H(47) is bonded in a single-bond geometry to one C(47) atom. In the thirty-eighth H site, H(48) is bonded in a single-bond geometry to one C(49) atom. In the thirty-ninth H site, H(50) is bonded in a single-bond geometry to one C(57) atom. In the fortieth H site, H(51) is bonded in a single-bond geometry to one C(55) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(29) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(29) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(33) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(33) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(43) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Zn(3) and one C(43) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(50) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(50) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(51) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(51) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Zn(2) and one C(58) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(58) atom. Linkers: 8 Cc1cc(C)c(Cn2ccnc2)c(C)c1Cn1ccnc1 ,16 [O]C(=O)c1cccc(C([O])=O)c1 ,8 Cc1[c]c(C)c(Cn2ccnc2)c(C)c1Cn1ccnc1. Metal clusters: 16 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.99 A, density 1.35 g/cm3, surface area 5041.01 m2/g, accessible volume 0.26 cm3/g
KIFJUF_clean	MgH4(C2O)4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgH4(C2O)4 clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Mg(1)-O(1) bond length is 2.03 Å. The Mg(1)-O(4) bond length is 2.05 Å. The Mg(1)-O(5) bond length is 2.21 Å. The Mg(1)-O(6) bond length is 2.16 Å. In the second Mg site, Mg(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Both Mg(2)-O(2) bond lengths are 2.05 Å. Both Mg(2)-O(3) bond lengths are 2.04 Å. Both Mg(2)-O(6) bond lengths are 2.11 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 1.53 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 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) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.38 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 0.95 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 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a 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 1.51 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 1.41 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 six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mg(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(9) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 O=[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]=O.[O][C]=O.[O][C]=O. RCSR code: hxl. The MOF has largest included sphere 5.86 A, density 0.82 g/cm3, surface area 4625.54 m2/g, accessible volume 0.90 cm3/g
PAPPIH_clean	CuC22H18(N2O)4(CH)6(CH2)2(CH3)4 crystallizes in the trigonal P3_221 space group. The structure consists of eighteen 02329_fluka molecules, six 02329_fluka molecules, and twelve 02329_fluka molecules inside a CuC22H18(N2O)4 framework. In the CuC22H18(N2O)4 framework, 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 2.04 Å. Both Cu(1)-N(4) bond lengths are 2.05 Å. There are eleven inequivalent C sites. In the first C site, C(6) is bonded in a 3-coordinate geometry to one C(7), one N(2), and one O(1) atom. The C(6)-C(7) bond length is 1.53 Å. The C(6)-N(2) bond length is 1.36 Å. The C(6)-O(1) bond length is 1.20 Å. In the second C site, C(7) is bonded in a 2-coordinate geometry to one C(6), one N(3), and one H(6) atom. The C(7)-N(3) bond length is 1.45 Å. The C(7)-H(6) bond length is 0.98 Å. In the third C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(3), and one O(2) atom. The C(12)-C(13) bond length is 1.51 Å. The C(12)-N(3) bond length is 1.34 Å. The C(12)-O(2) bond length is 1.22 Å. In the fourth 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 1.38 Å. The C(13)-C(17) bond length is 1.38 Å. In the fifth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(4), and one H(17) atom. The C(14)-N(4) bond length is 1.34 Å. The C(14)-H(17) 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(4) and one H(18) atom. The C(15)-N(4) bond length is 1.34 Å. The C(15)-H(18) bond length is 0.93 Å. In the seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(20) atom. The C(17)-H(20) bond length is 0.93 Å. In the eighth 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 1.40 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the ninth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(2) bond length is 1.40 Å. In the tenth 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 eleventh 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. 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 distorted trigonal planar geometry to one C(2), one C(6), and one H(5) atom. The N(2)-H(5) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(12), one C(7), and one H(16) atom. The N(3)-H(16) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(14), and one C(15) 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(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one N(3) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(20) is bonded in a single-bond geometry to one C(17) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(12) atom. Linkers: 6 CC(C)C[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccnc1. Metal clusters: 3 [Cu]. The MOF has largest included sphere 3.83 A, density 1.15 g/cm3, surface area 5483.80 m2/g, accessible volume 0.36 cm3/g
ABESUX_clean	U5(PO4)4 crystallizes in the orthorhombic Cmc2_1 space group. 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(2), one O(3), one O(4), and one O(5) atom. The U(1)-O(1) bond length is 2.37 Å. The U(1)-O(2) bond length is 2.45 Å. The U(1)-O(3) bond length is 2.49 Å. The U(1)-O(4) bond length is 2.39 Å. The U(1)-O(5) bond length is 2.29 Å. In the second U site, U(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The U(2)-O(1) bond length is 2.51 Å. The U(2)-O(2) bond length is 2.34 Å. The U(2)-O(3) bond length is 2.37 Å. The U(2)-O(4) bond length is 2.53 Å. The U(2)-O(6) bond length is 2.26 Å. In the third U site, U(3) is bonded in a 4-coordinate geometry to two equivalent O(7) and two equivalent O(8) atoms. Both U(3)-O(7) bond lengths are 2.39 Å. Both U(3)-O(8) bond lengths are 2.33 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(5), and one O(8) atom. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(8) bond length is 1.49 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(6), and one O(7) atom. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.51 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(1), 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(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one U(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(3) and one P(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 20 [U]. The MOF has largest included sphere 5.88 A, density 3.74 g/cm3, surface area 1114.32 m2/g, accessible volume 0.13 cm3/g
YOZBAS_clean	AgH24(C3N)4 is Indium-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of one hundred and thirty-six AgH24(C3N)4 clusters. Ag(1) is bonded in a tetrahedral geometry to four equivalent N(2) atoms. All Ag(1)-N(2) bond lengths are 2.35 Å. C(7) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(1) atoms. The C(7)-N(2) bond length is 1.47 Å. Both C(7)-H(1) bond lengths are 0.99 Å. N(2) is bonded to one Ag(1) and three equivalent C(7) atoms to form corner-sharing NAgC3 tetrahedra. H(1) is bonded in a single-bond geometry to one C(7) atom. Linkers: 272 C1CN2CCN1CC2. Metal clusters: 136 [Ag]. The MOF has largest included sphere 16.94 A, density 0.79 g/cm3, surface area 4488.13 m2/g, accessible volume 0.78 cm3/g
XEJTIR_clean	CuH8(C4N)4AlH2(C3O2)2(CH)6 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, four AlH2(C3O2)2 clusters, and four CuH8(C4N)4 clusters. In each AlH2(C3O2)2 cluster, Al(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Al(1)-O(1) bond length is 1.73 Å. The Al(1)-O(2) bond length is 1.73 Å. The Al(1)-O(3) bond length is 1.72 Å. The Al(1)-O(4) bond length is 1.74 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one O(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-O(1) bond length is 1.33 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(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one O(2) atom. The C(8)-O(2) bond length is 1.34 Å. In the fifth C site, C(15) is bonded in a distorted single-bond geometry to one O(3) atom. The C(15)-O(3) bond length is 1.33 Å. In the sixth C site, C(22) is bonded in a distorted single-bond geometry to one O(4) atom. The C(22)-O(4) 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(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one C(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one C(22) atom. In each CuH8(C4N)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 1.98 Å. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-N(3) bond length is 1.99 Å. The Cu(1)-N(4) bond length is 2.00 Å. There are sixteen inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.95 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.43 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one N(4) atom. The C(7)-N(4) bond length is 1.14 Å. In the fifth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(6) bond length is 0.95 Å. In the sixth 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 1.39 Å. The C(11)-C(14) bond length is 1.43 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the eighth C site, C(14) is bonded in a distorted linear geometry to one C(11) and one N(2) atom. The C(14)-N(2) bond length is 1.14 Å. In the ninth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(10) bond length is 0.95 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-C(21) bond length is 1.43 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(19)-H(11) bond length is 0.95 Å. In the twelfth C site, C(21) is bonded in a distorted linear geometry to one C(18) and one N(3) atom. The C(21)-N(3) bond length is 1.14 Å. In the thirteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(25) and one H(13,15) atom. The C(23)-C(25) bond length is 1.39 Å. The C(23)-H(13,15) bond length is 0.95 Å. In the fourteenth C site, C(25) is bonded in a trigonal planar geometry to one C(23), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(28) bond length is 1.44 Å. In the fifteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(13,15) atom. The C(26)-H(13,15) bond length is 0.95 Å. In the sixteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(25) and one N(1) atom. The C(28)-N(1) bond length is 1.14 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(1) and one C(28) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(1) and one C(14) atom. In the third N site, N(3) is bonded in a linear geometry to one Cu(1) and one C(21) atom. In the fourth N site, N(4) is bonded in a linear geometry to one Cu(1) and one C(7) atom. There are seven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(13,15) is bonded in a single-bond geometry to one C(23) atom. Linkers: 16 N#Cc1ccc([O])cc1. Metal clusters: 4 [Al] ,4 [Cu]. The MOF has largest included sphere 4.62 A, density 1.20 g/cm3, surface area 4937.61 m2/g, accessible volume 0.39 cm3/g
YEKXET_clean	Zn3C24H12(NO3)4(CH)2 crystallizes in the tetragonal P4_32_12 space group. The structure consists of eight 02329_fluka molecules inside a Zn3C24H12(NO3)4 framework. In the Zn3C24H12(NO3)4 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(2), one O(2), one O(4), and one O(5) atom to form distorted corner-sharing ZnN2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. The Zn(1)-N(1) bond length is 2.10 Å. The Zn(1)-N(2) bond length is 2.18 Å. The Zn(1)-O(2) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 2.05 Å. The Zn(1)-O(5) bond length is 2.04 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing ZnO6 octahedra. Both Zn(2)-O(1) bond lengths are 2.05 Å. Both Zn(2)-O(3) bond lengths are 2.09 Å. Both Zn(2)-O(5) bond lengths are 2.09 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 N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.30 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(3) atom. The C(2)-C(11) bond length is 1.51 Å. The C(2)-C(3) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.38 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 H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. The C(5)-N(1) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one N(2) atom. The C(6)-N(2) bond length is 1.38 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(5) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.51 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(6) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.24 Å. The C(11)-O(2) bond length is 1.27 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.27 Å. The C(12)-O(4) bond length is 1.25 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one H(7), one O(5), and one O(6) atom. The C(13)-H(7) bond length is 0.95 Å. The C(13)-O(5) bond length is 1.27 Å. The C(13)-O(6) bond length is 1.25 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(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(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(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(13) 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 Zn(2) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(11) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(13) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(13) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cn2)nc1. Metal clusters: 4 O=CO[Zn]1O[C]O[Zn]2(O[C]O1)O[C]O[Zn](OC=O)O[C]O2. RCSR code: sql. The MOF has largest included sphere 6.45 A, density 0.99 g/cm3, surface area 3684.46 m2/g, accessible volume 0.50 cm3/g
MAFZOK_clean	Zn5P2H8(CO)16 crystallizes in the triclinic P-1 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted ZnO4 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(2) bond length is 2.02 Å. The Zn(1)-O(3) bond length is 2.01 Å. The Zn(1)-O(5) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(6), one O(7), and one O(8) atom. The Zn(2)-O(1) bond length is 2.12 Å. The Zn(2)-O(6) bond length is 2.08 Å. The Zn(2)-O(7) bond length is 2.01 Å. The Zn(2)-O(8) bond length is 2.05 Å. In the third Zn site, Zn(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(3)-O(1) bond lengths are 2.06 Å. Both Zn(3)-O(2) bond lengths are 2.09 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(4) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one P(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-P(1) bond length is 1.81 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(2) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.27 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(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 1.25 Å. P(1) is bonded to one C(2), one O(2), one O(7), and one O(8) atom to form PCO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.51 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(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 O(1) atom. The H(4)-O(1) bond length is 0.88 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), one Zn(3), and one H(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) 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 bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(1) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc(P([O])([O])=O)c1. Metal clusters: 5 [Zn]. The MOF has largest included sphere 4.49 A, density 2.01 g/cm3, surface area 2912.09 m2/g, accessible volume 0.21 cm3/g
JOPWUI_clean	(CdH4(C2O)4)2(CH)8C9H8O4 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of one hundred and forty-four 02329_fluka molecules; eighteen 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules; and twelve CdH4(C2O)4 clusters. In three of the CdH4(C2O)4 clusters, there are two inequivalent Cd sites. In the first Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent O(12) and three equivalent O(6) atoms. All Cd(2)-O(12) bond lengths are 2.27 Å. All Cd(2)-O(6) bond lengths are 2.60 Å. In the second Cd site, Cd(4) is bonded in an octahedral geometry to six equivalent O(6) atoms. All Cd(4)-O(6) bond lengths are 2.28 Å. There are four inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to one C(16) and one H(2) atom. The C(12)-C(16) bond length is 1.39 Å. The C(12)-H(2) bond length is 0.93 Å. In the second C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(12), and one O(6) atom. The C(14)-C(16) bond length is 1.42 Å. The C(14)-O(12) bond length is 1.29 Å. The C(14)-O(6) bond length is 1.27 Å. In the third C site, C(16) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(6) atom. The C(16)-C(6) bond length is 1.39 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(16) and one H(23) atom. The C(6)-H(23) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(12) is bonded in a distorted water-like geometry to one Cd(2) and one C(14) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(4), and one C(14) atom. In nine of the CdH4(C2O)4 clusters, 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(5), and one O(7) atom. The Cd(1)-O(2) bond length is 2.25 Å. The Cd(1)-O(3) bond length is 2.33 Å. The Cd(1)-O(4) bond length is 2.32 Å. The Cd(1)-O(5) bond length is 2.39 Å. The Cd(1)-O(7) bond length is 2.51 Å. In the second Cd site, Cd(3) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms. Both Cd(3)-O(10) bond lengths are 2.12 Å. Both Cd(3)-O(5) bond lengths are 2.29 Å. Both Cd(3)-O(7) bond lengths are 2.29 Å. There are twelve inequivalent C sites. In the first C site, C(27) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(27)-C(13) bond length is 1.48 Å. The C(27)-C(15) bond length is 1.41 Å. The C(27)-C(19) bond length is 1.35 Å. In the second C site, C(31) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(31)-C(9) bond length is 1.39 Å. The C(31)-H(5) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(9) and one H(13) atom. The C(5)-C(9) bond length is 1.35 Å. The C(5)-H(13) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a 2-coordinate geometry to one C(9), one O(10), and one O(2) atom. The C(7)-C(9) bond length is 1.49 Å. The C(7)-O(10) bond length is 1.40 Å. The C(7)-O(2) bond length is 1.16 Å. In the fifth C site, C(9) is bonded in a trigonal planar geometry to one C(31), one C(5), and one C(7) atom. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(22) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(17) bond length is 1.36 Å. The C(10)-C(22) bond length is 1.48 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(20) atom. The C(11)-H(20) bond length is 0.93 Å. In the eighth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(3), and one O(5) atom. The C(13)-O(3) bond length is 1.22 Å. The C(13)-O(5) bond length is 1.30 Å. In the ninth C site, C(15) is bonded in a distorted single-bond geometry to one C(27) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(10) and one H(22) atom. The C(17)-H(22) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(27) and one H(19) atom. The C(19)-H(19) bond length is 0.93 Å. In the twelfth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(4), and one O(7) atom. The C(22)-O(4) bond length is 1.25 Å. The C(22)-O(7) bond length is 1.26 Å. There are six inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(31) atom. In the second H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(20) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(22) is bonded in a single-bond geometry to one C(17) atom. There are six inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(7) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(13) atom. In the third O site, O(4) is bonded in a distorted water-like geometry to one Cd(1) and one C(22) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(3), and one C(13) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(3), and one C(22) atom. In the sixth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cd(3) and one C(7) atom. Linkers: 6 [O]C(=O)c1cccc(OCC(COc2cccc(C([O])=O)c2)(COc2cccc(C([O])=O)c2)COc2cccc(C([O])=O)c2)c1. Metal clusters: 4 [C]1O[Cd]2O[C]O[Cd]34(O1)(O[C]O2)O[C]O[Cd](O[C]O3)O[C]O4. RCSR code: toc. The MOF has largest included sphere 5.51 A, density 1.47 g/cm3, surface area 3925.66 m2/g, accessible volume 0.26 cm3/g
SOHNAF_clean	(ZnC4H4(NI)2)2ZnC16N5H10I2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C4NH2 clusters, eight ZnC16N5H10I2 clusters, and sixteen ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(23) and one H(14) atom. The C(20)-C(23) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.95 Å. In the second C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(16) bond length is 0.95 Å. In the third C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.48 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(10), and one N(11) atom. The C(24)-N(10) bond length is 1.32 Å. The C(24)-N(11) bond length is 1.33 Å. In the fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(26)-C(29) bond length is 1.38 Å. The C(26)-H(18) bond length is 0.95 Å. In the sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(20) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-H(20) bond length is 0.95 Å. In the seventh C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.48 Å. In the eighth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(11), and one N(12) atom. The C(30)-N(11) bond length is 1.33 Å. The C(30)-N(12) bond length is 1.34 Å. In the ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(35) and one H(22) atom. The C(32)-C(35) bond length is 1.37 Å. The C(32)-H(22) bond length is 0.95 Å. In the tenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(24) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(24) bond length is 0.95 Å. In the eleventh C site, C(35) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.47 Å. In the twelfth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one N(10), and one N(12) atom. The C(36)-N(10) bond length is 1.34 Å. The C(36)-N(12) bond length is 1.33 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(36) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(30) and one C(36) atom. There are six inequivalent H sites. In the first H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the fifth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(34) atom. In each ZnC16N5H10I2 cluster, Zn(3) is bonded in a tetrahedral geometry to one N(2), one N(7), one I(5), and one I(6) atom. The Zn(3)-N(2) bond length is 2.05 Å. The Zn(3)-N(7) bond length is 2.04 Å. The Zn(3)-I(5) bond length is 2.55 Å. The Zn(3)-I(6) bond length is 2.54 Å. There are sixteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(2)-C(5) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.95 Å. In the third 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 1.48 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.34 Å. The C(6)-N(6) bond length is 1.33 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(5) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(11), one C(7), and one H(6) atom. The C(8)-C(11) bond length is 1.36 Å. The C(8)-H(6) bond length is 0.95 Å. In the seventh 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 1.33 Å. The C(9)-H(7) bond length is 0.95 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(11)-C(12) bond length is 1.49 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one N(5) atom. The C(12)-N(4) bond length is 1.33 Å. The C(12)-N(5) bond length is 1.32 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(14)-C(17) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.48 Å. In the fourteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.34 Å. The C(18)-N(6) bond length is 1.32 Å. In the fifteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(21) atom. The C(31)-N(7) bond length is 1.34 Å. The C(31)-H(21) bond length is 0.95 Å. In the sixteenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(23) atom. The C(33)-N(7) bond length is 1.31 Å. The C(33)-H(23) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(7), and one C(9) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(18) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(6) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(31), and one C(33) atom. There are ten 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(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(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(23) is bonded in a single-bond geometry to one C(33) atom. There are two inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(9), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.07 Å. The Zn(1)-N(9) bond length is 2.06 Å. The Zn(1)-I(1) bond length is 2.56 Å. The Zn(1)-I(2) bond length is 2.53 Å. There are four inequivalent C sites. In the first C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(17) atom. The C(25)-N(9) bond length is 1.31 Å. The C(25)-H(17) bond length is 0.95 Å. In the second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(19) atom. The C(27)-N(9) bond length is 1.32 Å. The C(27)-H(19) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(3) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Zn(1), one C(25), and one C(27) atom. There are four 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(17) is bonded in a single-bond geometry to one C(25) atom. In the third H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.77 A, density 1.18 g/cm3, surface area 3309.11 m2/g, accessible volume 0.52 cm3/g
UYOFIY_clean	Tb2C15H6(NO2)6 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted pentagonal bipyramidal geometry to one N(3), one O(1), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. The Tb(1)-N(3) bond length is 2.50 Å. The Tb(1)-O(1) bond length is 2.31 Å. The Tb(1)-O(2) bond length is 2.36 Å. The Tb(1)-O(3) bond length is 2.38 Å. The Tb(1)-O(6) bond length is 2.33 Å. The Tb(1)-O(8) bond length is 2.35 Å. The Tb(1)-O(9) bond length is 2.37 Å. In the second Tb site, Tb(2) is bonded in a distorted pentagonal bipyramidal geometry to one N(1), one N(4), one O(10), one O(11), one O(4), one O(5), and one O(7) atom. The Tb(2)-N(1) bond length is 2.46 Å. The Tb(2)-N(4) bond length is 2.48 Å. The Tb(2)-O(10) bond length is 2.40 Å. The Tb(2)-O(11) bond length is 2.36 Å. The Tb(2)-O(4) bond length is 2.34 Å. The Tb(2)-O(5) bond length is 2.33 Å. The Tb(2)-O(7) bond length is 2.43 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(11), one O(8), and one O(9) atom. The C(1)-C(11) bond length is 1.47 Å. The C(1)-O(8) bond length is 1.25 Å. The C(1)-O(9) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(5) atom. The C(2)-O(10) bond length is 1.26 Å. The C(2)-O(5) bond length is 1.27 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one N(2) atom. The C(3)-N(2) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one N(4) atom. The C(4)-N(4) 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(14), one O(6), and one O(7) atom. The C(5)-C(14) bond length is 1.49 Å. The C(5)-O(6) bond length is 1.24 Å. The C(5)-O(7) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one O(11) and one O(4) atom. The C(6)-O(11) 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 O(12) and one O(2) atom. The C(7)-O(12) bond length is 1.23 Å. The C(7)-O(2) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(10), one C(14), and one N(6) atom. The C(8)-C(10) bond length is 1.49 Å. The C(8)-C(14) bond length is 1.36 Å. The C(8)-N(6) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11) and one N(5) atom. The C(9)-C(11) bond length is 1.34 Å. The C(9)-N(5) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(3) atom. The C(10)-O(1) bond length is 1.25 Å. The C(10)-O(3) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(1), one C(9), and one N(3) atom. The C(11)-N(3) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(3), one N(5), and one H(4) atom. The C(12)-N(3) bond length is 1.32 Å. The C(12)-N(5) bond length is 1.33 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 N(2), one N(4), and one H(5) atom. The C(13)-N(2) bond length is 1.32 Å. The C(13)-N(4) bond length is 1.32 Å. 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(5), one C(8), and one N(1) atom. The C(14)-N(1) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(6) atom. The C(15)-N(1) bond length is 1.31 Å. The C(15)-N(6) bond length is 1.35 Å. The C(15)-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 distorted trigonal planar geometry to one Tb(2), one C(14), and one C(15) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(13), one C(3), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Tb(1), one C(11), and one C(12) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Tb(2), one C(13), and one C(4) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one H(2) atom. The N(5)-H(2) bond length is 0.86 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one C(15), one C(8), and one H(3) atom. The N(6)-H(3) bond length is 0.86 Å. There are six 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(10) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(10) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Tb(2) and one C(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Tb(2) and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(6) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(7) atom. Linkers: 23 [O]C(=O)c1nc[nH]c1C([O])=O. Metal clusters: 16 [Tb]. The MOF has largest included sphere 4.54 A, density 1.85 g/cm3, surface area 2408.01 m2/g, accessible volume 0.28 cm3/g
CAKXIX_clean	EuC7H2(NO3)2 crystallizes in the monoclinic P2_1/c space group. Eu(1) is bonded in a 7-coordinate geometry to one N(1), one N(2), one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Eu(1)-N(1) bond length is 2.61 Å. The Eu(1)-N(2) bond length is 2.65 Å. The Eu(1)-O(1) bond length is 2.40 Å. The Eu(1)-O(2) bond length is 2.40 Å. The Eu(1)-O(3) bond length is 2.44 Å. The Eu(1)-O(4) bond length is 2.46 Å. The Eu(1)-O(5) bond length is 2.44 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.52 Å. The C(1)-N(1) bond length is 1.33 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(4) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), 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 0.96 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. The C(4)-N(2) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(6) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(2) bond length is 1.33 Å. The C(6)-H(2) bond length is 0.98 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(5) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(5) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Eu(1), one C(1), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Eu(1), one C(4), 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(2) is bonded in a single-bond geometry to one C(6) 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 Eu(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Eu(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 one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)ncn1 ,1 [O]C(=O)C([O])=O. Metal clusters: 4 [Eu]. The MOF has largest included sphere 4.13 A, density 1.96 g/cm3, surface area 2596.53 m2/g, accessible volume 0.25 cm3/g
SOMFEG_clean	InC12H4(SO4)2 crystallizes in the tetragonal P4_122 space group. In(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both In(1)-O(1) bond lengths are 2.23 Å. Both In(1)-O(2) bond lengths are 2.34 Å. Both In(1)-O(3) bond lengths are 2.23 Å. Both In(1)-O(4) bond lengths are 2.35 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one S(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(5) bond length is 1.47 Å. The C(1)-S(1) bond length is 1.70 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(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 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(6), and one S(1) atom. The C(4)-C(6) bond length is 1.49 Å. The C(4)-S(1) bond length is 1.71 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(4), 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 1.25 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one In(1) and one C(5) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(5) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(1) and one C(6) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(1) and one C(6) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: dia. The MOF has largest included sphere 6.72 A, density 1.06 g/cm3, surface area 3591.53 m2/g, accessible volume 0.55 cm3/g
DISSUU_clean	Zn3PO4(HPO4)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(13), one O(14), one O(4), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Zn(1)-O(13) bond length is 1.92 Å. The Zn(1)-O(14) bond length is 1.96 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(8) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded to one O(10), one O(11), one O(5), and one O(7) atom to form ZnO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. The Zn(2)-O(10) bond length is 1.96 Å. The Zn(2)-O(11) bond length is 1.96 Å. The Zn(2)-O(5) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 1.96 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(12), one O(2), and one O(6) atom to form ZnO4 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 Zn(3)-O(1) bond length is 1.96 Å. The Zn(3)-O(12) bond length is 1.93 Å. The Zn(3)-O(2) bond length is 1.97 Å. The Zn(3)-O(6) bond length is 1.95 Å. There are four 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 Zn(1)O4 tetrahedra and corners with two equivalent Zn(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.59 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The P(4)-O(13) bond length is 1.52 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(15) bond length is 1.58 Å. The P(4)-O(16) 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 O(9) atom. The H(1)-O(9) bond length is 0.89 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(15) and one O(7) atom. The H(3)-O(15) bond length is 0.90 Å. The H(3)-O(7) bond length is 1.73 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 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(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Zn(2), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one P(4) and one H(3) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one P(4) atom. Linkers: 2 [O]P([O])([O])=O ,6 [O]P([O])(=O)O. Metal clusters: 6 [Zn]. The MOF has largest included sphere 5.80 A, density 1.87 g/cm3, surface area 2992.30 m2/g, accessible volume 0.28 cm3/g
SUXYIU_clean	HoC16H16(NO)8 crystallizes in the tetragonal I4_1/acd space group. Ho(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ho(1)-O(1) bond lengths are 2.32 Å. All Ho(1)-O(2) bond lengths are 2.36 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 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted 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 1.30 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 Ho(1) and one N(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ho(1) and one N(1) atom. Linkers: 33 [O-][n+]1cc[n+]([O-])cc1. Metal clusters: 8 [O].[O].[O][Ho]([O])([O])([O])([O])[O]. RCSR code: bcu. The MOF has largest included sphere 4.30 A, density 1.55 g/cm3, surface area 3255.29 m2/g, accessible volume 0.24 cm3/g
XAFFOB_clean	CuH8(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 CuH8(C3O)4 clusters. In each CuH8(C3O)4 cluster, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 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 H(4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the fifth 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 1.48 Å. In the sixth 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 1.24 Å. The C(7)-O(2) bond length is 1.27 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(2) is bonded in a single-bond geometry to one C(2) 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 Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) 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[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: lvt. The MOF has largest included sphere 14.84 A, density 0.37 g/cm3, surface area 4370.12 m2/g, accessible volume 2.23 cm3/g
WOHZAU01_clean_h	ErH3(C3O2)3 crystallizes in the monoclinic C2/c space group. Er(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Er(1)-O(1) bond length is 2.23 Å. The Er(1)-O(2) bond length is 2.21 Å. The Er(1)-O(3) bond length is 2.39 Å. The Er(1)-O(5) bond length is 2.39 Å. The Er(1)-O(6) bond length is 2.42 Å. There is one shorter (2.31 Å) and one longer (2.57 Å) Er(1)-O(4) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.54 Å. The C(1)-O(1) bond length is 1.23 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(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.49 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.30 Å. In the third C site, C(3) is bonded in a distorted 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 1.24 Å. The C(3)-O(6) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(1), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.54 Å. The C(4)-C(9) bond length is 1.53 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(1) atom. The C(5)-C(6) bond length is 1.53 Å. The C(5)-H(1) bond length is 1.14 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.56 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.53 Å. The C(7)-H(2) bond length is 1.14 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.55 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 1.14 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 bent 150 degrees geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Er(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Er(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Er(1) and one C(3) atom. Linkers: 4 [O]C(=O)[C]1[CH][C](C([O])=O)[CH][C](C([O])=O)[CH]1. Metal clusters: 4 [Er]. The MOF has largest included sphere 5.58 A, density 1.90 g/cm3, surface area 2597.66 m2/g, accessible volume 0.25 cm3/g
XUNSAC_clean	LiC6NH4O2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one N(4), one O(5), one O(7), and one O(8) atom to form edge-sharing LiNO3 tetrahedra. The Li(1)-N(4) bond length is 2.07 Å. The Li(1)-O(5) bond length is 1.95 Å. The Li(1)-O(7) bond length is 1.96 Å. The Li(1)-O(8) bond length is 1.85 Å. In the second Li site, Li(2) is bonded to one N(1), one O(5), one O(6), and one O(7) atom to form edge-sharing LiNO3 tetrahedra. The Li(2)-N(1) bond length is 2.05 Å. The Li(2)-O(5) bond length is 1.96 Å. The Li(2)-O(6) bond length is 1.87 Å. The Li(2)-O(7) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one N(2), one O(1), one O(2), and one O(3) atom to form edge-sharing LiNO3 tetrahedra. The Li(3)-N(2) bond length is 2.07 Å. The Li(3)-O(1) bond length is 1.97 Å. The Li(3)-O(2) bond length is 1.98 Å. The Li(3)-O(3) bond length is 1.86 Å. In the fourth Li site, Li(4) is bonded to one N(3), one O(1), one O(2), and one O(4) atom to form edge-sharing LiNO3 tetrahedra. The Li(4)-N(3) bond length is 2.07 Å. The Li(4)-O(1) bond length is 1.98 Å. The Li(4)-O(2) bond length is 1.94 Å. The Li(4)-O(4) bond length is 1.90 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(17), one N(4), and one H(1) atom. The C(1)-C(17) bond length is 1.39 Å. The C(1)-N(4) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(2) atom. The C(2)-N(3) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(18) and one H(3) atom. The C(3)-C(18) bond length is 1.38 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-C(7) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.39 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(6) atom. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(6) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(16) atom. The C(6)-C(10) bond length is 1.51 Å. The C(6)-C(15) bond length is 1.39 Å. The C(6)-C(16) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5,8) atom. The C(8)-N(2) bond length is 1.33 Å. The C(8)-H(5,8) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(6) atom. 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 C(6), one O(2), and one O(8) atom. The C(10)-O(2) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.24 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one H(7) atom. The C(11)-C(16) bond length is 1.38 Å. The C(11)-N(1) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(3), and one O(5) atom. The C(12)-C(18) bond length is 1.52 Å. The C(12)-O(3) bond length is 1.24 Å. The C(12)-O(5) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5,8) atom. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(5,8) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(14)-N(1) bond length is 1.34 Å. The C(14)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(6) and one H(10) atom. The C(15)-H(10) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(6), and one H(11) atom. The C(16)-H(11) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a single-bond geometry to one C(1), one C(22), and one H(12) atom. The C(17)-C(22) bond length is 1.39 Å. The C(17)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(12), one C(23), and one C(3) atom. The C(18)-C(23) bond length is 1.39 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(19)-N(3) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(4), and one O(7) atom. The C(20)-C(22) bond length is 1.51 Å. The C(20)-O(4) bond length is 1.26 Å. The C(20)-O(7) bond length is 1.25 Å. In the twenty-first C site, C(21) is bonded in a 2-coordinate geometry to one N(4) and one H(14) atom. The C(21)-N(4) bond length is 1.34 Å. The C(21)-H(14) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(24) atom. The C(22)-C(24) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(23)-H(15) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The C(24)-H(16) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Li(2), one C(11), and one C(14) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Li(3), one C(13), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Li(4), one C(19), and one C(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Li(1), one C(1), and one C(21) atom. There are fifteen 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(7) atom. In the fifth H site, H(5,8) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(21) 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(16) is bonded in a single-bond geometry to one C(24) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one C(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one C(10) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(3) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(4) and one C(20) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(12) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(2) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one C(20) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one C(10) atom. Linkers: 8 [O]C(=O)c1ccncc1. Metal clusters: 8 [Li]. The MOF has largest included sphere 4.78 A, density 1.05 g/cm3, surface area 5073.58 m2/g, accessible volume 0.47 cm3/g
QIZLIW_clean	Cu4C18H6SeO15 crystallizes in the monoclinic C2/c space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Cu(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-Cu(1) bond length is 2.63 Å. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(4) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded to one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form corner-sharing CuO5 trigonal bipyramids. The Cu(2)-O(12) bond length is 1.94 Å. The Cu(2)-O(13) bond length is 2.36 Å. The Cu(2)-O(15) bond length is 2.00 Å. The Cu(2)-O(5) bond length is 1.92 Å. The Cu(2)-O(8) bond length is 1.92 Å. In the third Cu site, Cu(3) is bonded to one O(13), one O(14), one O(6), one O(7), and one O(9) atom to form distorted corner-sharing CuO5 square pyramids. The Cu(3)-O(13) bond length is 2.02 Å. The Cu(3)-O(14) bond length is 1.98 Å. The Cu(3)-O(6) bond length is 2.30 Å. The Cu(3)-O(7) bond length is 1.91 Å. The Cu(3)-O(9) bond length is 1.90 Å. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(14), and one O(15) atom. The Cu(4)-O(10) bond length is 1.95 Å. The Cu(4)-O(11) bond length is 1.91 Å. The Cu(4)-O(14) bond length is 1.93 Å. The Cu(4)-O(15) bond length is 2.04 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 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a 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 1.39 Å. The C(4)-C(9) bond length is 1.53 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.51 Å. In the 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(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 distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-O(7) bond length is 1.27 Å. The C(10)-O(8) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(5) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(17) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(10), and one O(9) atom. The C(17)-O(10) bond length is 1.24 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(13), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.25 Å. The C(18)-O(12) 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(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(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(13), one O(14), and one O(15) atom. The Se(1)-O(13) bond length is 1.69 Å. The Se(1)-O(14) bond length is 1.74 Å. The Se(1)-O(15) bond length is 1.69 Å. There are fifteen 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 Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(10) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one C(17) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(18) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Se(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Se(1) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Se(1) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4 ,24 [Cu]. The MOF has largest included sphere 6.46 A, density 1.52 g/cm3, surface area 2808.56 m2/g, accessible volume 0.37 cm3/g
FALZOI_clean	Na2Al(PO4)4 crystallizes in the cubic I-43m space group. Na(1) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Na(1)-O(1) bond lengths are 1.84 Å. Al(1) is bonded to four equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(1)-O(3) bond lengths are 1.72 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Na(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.53 Å. Both P(1)-O(1) bond lengths are 1.53 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Na(1) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 12 [Na] ,6 [Al]. The MOF has largest included sphere 10.26 A, density 0.96 g/cm3, surface area 3326.15 m2/g, accessible volume 0.67 cm3/g
FIJFUA_clean	TbH12(C9O2)3 crystallizes in the triclinic P-1 space group. Tb(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Tb(1)-O(1) bond length is 2.36 Å. The Tb(1)-O(2) bond length is 2.32 Å. The Tb(1)-O(3) bond length is 2.38 Å. The Tb(1)-O(5) bond length is 2.30 Å. The Tb(1)-O(6) bond length is 2.37 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted 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 1.40 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(17), and one C(3) atom. The C(2)-C(17) bond length is 1.50 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(13), one C(2), and one H(2) atom. The C(3)-C(13) bond length is 1.39 Å. The C(3)-H(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(13) and one H(3) atom. The C(4)-C(13) bond length is 1.44 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(14) and one H(4) atom. The C(5)-C(14) bond length is 1.44 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(14), one C(7), and one H(5) atom. The C(6)-C(14) bond length is 1.40 Å. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(18), one C(6), and one C(8) atom. The C(7)-C(18) bond length is 1.52 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(16), one C(7), and one H(6) atom. The C(8)-C(16) bond length is 1.40 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(9)-C(16) bond length is 1.44 Å. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-H(8) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(12) atom. The C(11)-C(12) bond length is 1.42 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(15) bond length is 1.42 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(4) atom. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(5), and one C(6) atom. The C(14)-C(15) bond length is 1.43 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(15)-C(16) bond length is 1.42 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(8), and one C(9) atom. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(17)-O(1) bond length is 1.26 Å. The C(17)-O(2) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(18)-O(3) bond length is 1.29 Å. The C(18)-O(4) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(25) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.39 Å. The C(19)-C(25) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(9) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(9) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(26) bond length is 1.44 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(22), and one C(23) atom. The C(22)-C(22) bond length is 1.44 Å. The C(22)-C(23) bond length is 1.41 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-C(27) bond length is 1.44 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(10) atom. The C(24)-H(10) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(5), and one O(6) atom. The C(25)-O(5) bond length is 1.26 Å. The C(25)-O(6) bond length is 1.26 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(11) atom. The C(26)-H(11) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(23) and one H(12) atom. The C(27)-H(12) 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(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(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(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(27) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tb(1) and one C(17) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(17) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(18) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(18) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Tb(1) and one C(25) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(25) atom. Linkers: 3 [O]C(=O)c1cc2ccc3cc(C([O])=O)cc4ccc(c1)c2c34. Metal clusters: 2 [Tb]. The MOF has largest included sphere 6.59 A, density 1.28 g/cm3, surface area 3749.66 m2/g, accessible volume 0.33 cm3/g
NOFQAB_clean	Zn2C28N8Cl5 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(13), one N(2), and one N(4) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(13) bond length is 2.00 Å. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(10), one N(12), one N(5), and one N(8) atom. The Zn(2)-N(10) bond length is 1.89 Å. The Zn(2)-N(12) bond length is 1.90 Å. The Zn(2)-N(5) bond length is 2.04 Å. The Zn(2)-N(8) bond length is 2.03 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one N(3), one N(6), one N(7), and one N(9) atom. The Zn(3)-N(3) bond length is 2.03 Å. The Zn(3)-N(6) bond length is 2.01 Å. The Zn(3)-N(7) bond length is 1.95 Å. The Zn(3)-N(9) bond length is 1.96 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one N(11), one N(14), one N(15), and one N(16) atom. The Zn(4)-N(11) bond length is 1.84 Å. The Zn(4)-N(14) bond length is 2.00 Å. The Zn(4)-N(15) bond length is 1.88 Å. The Zn(4)-N(16) bond length is 1.95 Å. There are sixty inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.40 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. The C(2)-C(3) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) atom. In the fourth C site, C(4) is bonded in a water-like geometry to one N(2) and one N(3) atom. The C(4)-N(2) bond length is 1.34 Å. The C(4)-N(3) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one N(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(2) bond length is 1.20 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5) and one C(7) atom. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one Cl(1) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-Cl(1) bond length is 1.97 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one N(3) atom. The C(10)-N(3) bond length is 1.29 Å. In the eleventh C site, C(11) is bonded in a water-like geometry to one N(4) and one N(5) atom. The C(11)-N(4) bond length is 1.42 Å. The C(11)-N(5) bond length is 1.35 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one N(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-N(5) bond length is 1.34 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(12) and one C(14) atom. The C(13)-C(14) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(13), one C(15), and one Cl(2) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-Cl(2) bond length is 1.81 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(14) and one C(16) atom. The C(15)-C(16) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(15) and one C(17) atom. The C(16)-C(17) bond length is 1.39 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one N(4) atom. The C(17)-N(4) bond length is 1.30 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(18), one C(19), and one N(6) atom. The C(18)-C(18) bond length is 1.25 Å. The C(18)-C(19) bond length is 1.42 Å. The C(18)-N(6) bond length is 1.45 Å. In the nineteenth C site, C(19) is bonded in a water-like geometry to one C(18) and one C(20) atom. The C(19)-C(20) bond length is 1.35 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(20), and one Cl(3) atom. The C(20)-C(20) bond length is 1.24 Å. The C(20)-Cl(3) bond length is 1.75 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one N(7) atom. The C(21)-C(22) bond length is 1.53 Å. The C(21)-N(7) bond length is 1.38 Å. In the twenty-second C site, C(22) is bonded in a water-like geometry to one C(21) and one C(23) atom. The C(22)-C(23) bond length is 1.41 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(23), and one Cl(4) atom. The C(23)-C(23) bond length is 1.29 Å. The C(23)-Cl(4) bond length is 1.78 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one N(8) and one N(9) atom. The C(24)-N(8) bond length is 1.40 Å. The C(24)-N(9) bond length is 1.33 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(26), one C(30), and one N(9) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(30) bond length is 1.39 Å. The C(25)-N(9) bond length is 1.35 Å. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(25) and one C(27) atom. The C(26)-C(27) bond length is 1.39 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(26) and one C(28) atom. The C(27)-C(28) bond length is 1.39 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one Cl(5) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-Cl(5) bond length is 1.77 Å. In the twenty-ninth C site, C(29) is bonded in a bent 120 degrees geometry to one C(28) and one C(30) atom. The C(29)-C(30) bond length is 1.39 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(25), one C(29), and one N(8) atom. The C(30)-N(8) bond length is 1.35 Å. In the thirty-first C site, C(31) is bonded in a 1-coordinate geometry to one C(32) and one N(10) atom. The C(31)-C(32) bond length is 1.28 Å. The C(31)-N(10) bond length is 1.47 Å. In the thirty-second C site, C(32) is bonded in a water-like geometry to one C(31) and one C(33) atom. The C(32)-C(33) bond length is 1.31 Å. In the thirty-third C site, C(33) is bonded in a 3-coordinate geometry to one C(32), one C(33), and one Cl(6) atom. The C(33)-C(33) bond length is 1.43 Å. The C(33)-Cl(6) bond length is 1.84 Å. In the thirty-fourth C site, C(34) is bonded in a bent 120 degrees geometry to one N(11) and one N(12) atom. The C(34)-N(11) bond length is 1.39 Å. The C(34)-N(12) bond length is 1.41 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(36), one C(40), and one N(12) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-C(40) bond length is 1.39 Å. The C(35)-N(12) bond length is 1.33 Å. In the thirty-sixth C site, C(36) is bonded in a bent 120 degrees geometry to one C(35) and one C(37) atom. The C(36)-C(37) bond length is 1.39 Å. In the thirty-seventh C site, C(37) is bonded in a bent 120 degrees geometry to one C(36) and one C(38) atom. The C(37)-C(38) bond length is 1.39 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one Cl(7) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-Cl(7) bond length is 1.94 Å. In the thirty-ninth C site, C(39) is bonded in a bent 120 degrees geometry to one C(38) and one C(40) atom. The C(39)-C(40) bond length is 1.39 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(35), one C(39), and one N(11) atom. The C(40)-N(11) bond length is 1.31 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(42) and one N(13) atom. The C(41)-C(42) bond length is 1.55 Å. The C(41)-N(13) bond length is 1.36 Å. In the forty-second C site, C(42) is bonded in a water-like geometry to one C(41) and one C(43) atom. The C(42)-C(43) bond length is 1.33 Å. In the forty-third C site, C(43) is bonded in a distorted trigonal planar geometry to one C(42), one C(43), and one Cl(8) atom. The C(43)-C(43) bond length is 1.36 Å. The C(43)-Cl(8) bond length is 1.81 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(44), one C(45), and one N(14) atom. The C(44)-C(44) bond length is 1.18 Å. The C(44)-C(45) bond length is 1.40 Å. The C(44)-N(14) bond length is 1.39 Å. In the forty-fifth C site, C(45) is bonded in a bent 120 degrees geometry to one C(44) and one C(46) atom. The C(45)-C(46) bond length is 1.37 Å. In the forty-sixth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(45), one C(46), and one Cl(9) atom. The C(46)-C(46) bond length is 1.52 Å. The C(46)-Cl(9) bond length is 1.84 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(48) and one N(16) atom. The C(47)-C(48) bond length is 1.46 Å. The C(47)-N(16) bond length is 1.42 Å. In the forty-eighth C site, C(48) is bonded in a bent 120 degrees geometry to one C(47) and one C(49) atom. The C(48)-C(49) bond length is 1.29 Å. In the forty-ninth C site, C(49) is bonded in a distorted trigonal planar geometry to one C(48), one C(49), and one Cl(10) atom. The C(49)-C(49) bond length is 1.40 Å. The C(49)-Cl(10) bond length is 1.90 Å. In the fiftieth C site, C(50) is bonded in a distorted trigonal planar geometry to one C(50), one C(51), and one N(15) atom. The C(50)-C(50) bond length is 1.34 Å. The C(50)-C(51) bond length is 1.40 Å. The C(50)-N(15) bond length is 1.52 Å. In the fifty-first C site, C(51) is bonded in a 3-coordinate geometry to one C(50), one C(51), and one C(52) atom. The C(51)-C(51) bond length is 1.74 Å. The C(51)-C(52) bond length is 1.40 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51) atom. In the fifty-third C site, C(53) is bonded in a bent 120 degrees geometry to two equivalent N(7) atoms. Both C(53)-N(7) bond lengths are 1.33 Å. In the fifty-fourth C site, C(54) is bonded in a water-like geometry to two equivalent N(13) atoms. Both C(54)-N(13) bond lengths are 1.32 Å. In the fifty-fifth C site, C(55) is bonded in a water-like geometry to two equivalent N(1) atoms. Both C(55)-N(1) bond lengths are 1.38 Å. In the fifty-sixth C site, C(56) is bonded in a bent 120 degrees geometry to two equivalent N(10) atoms. Both C(56)-N(10) bond lengths are 1.44 Å. In the fifty-seventh C site, C(57) is bonded in a bent 120 degrees geometry to two equivalent N(14) atoms. Both C(57)-N(14) bond lengths are 1.32 Å. In the fifty-eighth C site, C(58) is bonded in a water-like geometry to two equivalent N(6) atoms. Both C(58)-N(6) bond lengths are 1.32 Å. In the fifty-ninth C site, C(59) is bonded in a bent 120 degrees geometry to two equivalent N(16) atoms. Both C(59)-N(16) bond lengths are 1.34 Å. In the sixtieth C site, C(60) is bonded in a bent 120 degrees geometry to two equivalent N(15) atoms. Both C(60)-N(15) bond lengths are 1.30 Å. There are sixteen 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(55) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(3), one C(10), and one C(4) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one C(17) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(11), and one C(12) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(3), one C(18), and one C(58) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(21), and one C(53) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(24), and one C(30) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(3), one C(24), and one C(25) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Zn(2), one C(31), and one C(56) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(34), and one C(40) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(34), and one C(35) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Zn(1), one C(41), and one C(54) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(44), and one C(57) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(50), and one C(60) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Zn(4), one C(47), and one C(59) atom. There are ten inequivalent Cl sites. In the first Cl site, Cl(8) is bonded in a single-bond geometry to one C(43) atom. In the second Cl site, Cl(9) is bonded in a single-bond geometry to one C(46) atom. In the third Cl site, Cl(10) is bonded in a single-bond geometry to one C(49) atom. In the fourth Cl site, Cl(1) is bonded in a single-bond geometry to one C(8) atom. In the fifth Cl site, Cl(2) is bonded in a single-bond geometry to one C(14) atom. In the sixth Cl site, Cl(3) is bonded in a single-bond geometry to one C(20) atom. In the seventh Cl site, Cl(4) is bonded in a single-bond geometry to one C(23) atom. In the eighth Cl site, Cl(5) is bonded in a single-bond geometry to one C(28) atom. In the ninth Cl site, Cl(6) is bonded in a single-bond geometry to one C(33) atom. In the tenth Cl site, Cl(7) is bonded in a single-bond geometry to one C(38) atom. Linkers: 8 [C]1[N]C2=C([N]1)[C]1[C]3[C]4[C]5[C]3[C]1C1=C([N][C][N]1)[C]5[C]42 ,20 Clc1[c]c2c([c]c1Cl)N=[C][N]2 ,14 Clc1[c]c2c([c]c1Cl)=N[C]N=2 ,4 [C]1=Nc2[c][c][c][c]c2[N]1 ,3 [C]1[C]=[C]C2=N[C]=NC2=[C]1 ,29 ClC1=[C][C]2N=[C]N=C2[C]=C1Cl ,15 Cl[C]1[C]=C2N=[C]N=C2[C]=C1Cl ,1 [C]1[C]=[C][C]=C2N=[C]N=C12 ,18 ClC1=C(Cl)[C]=C2N=[C]N=C2[C]1 ,5 [C]1=[C][C]2N=[C]N=C2[C]=[C]1 ,7 Cl[C]1[C]=[C]C2=N[C]=NC2=[C]1 ,22 Clc1[c][c]c2c([c]1)=N[C]N=2 ,32 Clc1[c][c]c2c([c]1)[N][C][N]2 ,11 ClC1=[C][C]C2=N[C]=NC2=[C]1 ,30 ClC1=[C]C2=N[C]=N[C]2[C]=[C]1 ,5 Clc1[c][c]c2c([c]1)[N][C]=N2 ,4 Clc1[c][c]c2c([c]1)N=[C][N]2 ,13 ClC1=[C][C]2N=[C]N=C2[C]=[C]1 ,3 [C]1N=c2[c][c][c][c]c2=N1 ,4 ClC1=[C]C2=N[C]=NC2=[C][C]1. Metal clusters: 128 [Zn]. The MOF has largest included sphere 21.08 A, density 0.95 g/cm3, surface area 4122.62 m2/g, accessible volume 0.60 cm3/g
GAJTUI_clean	TbC18H9S3(NO2)3 crystallizes in the monoclinic C2/c space group. The structure consists of a TbC18H9S3(NO2)3 framework. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. The Tb(1)-O(11) bond length is 2.43 Å. The Tb(1)-O(12) bond length is 2.56 Å. The Tb(1)-O(2) bond length is 2.33 Å. The Tb(1)-O(4) bond length is 2.33 Å. The Tb(1)-O(6) bond length is 2.31 Å. The Tb(1)-O(8) bond length is 2.32 Å. In the second Tb site, Tb(2) is bonded in a distorted pentagonal planar geometry to one O(1), one O(3), one O(5), one O(7), and one O(9) atom. The Tb(2)-O(1) bond length is 2.30 Å. The Tb(2)-O(3) bond length is 2.30 Å. The Tb(2)-O(5) bond length is 2.32 Å. The Tb(2)-O(7) bond length is 2.35 Å. The Tb(2)-O(9) bond length is 2.32 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. 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 trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.37 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 distorted trigonal planar geometry to one C(4), one N(3), and one S(1) atom. The C(5)-N(3) bond length is 1.32 Å. The C(5)-S(1) bond length is 1.80 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one N(3), and one H(3) atom. The C(6)-N(3) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one S(2) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-N(4) bond length is 1.34 Å. The C(7)-S(2) bond length is 1.78 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one N(4), and one H(6) atom. The C(11)-N(4) bond length is 1.34 Å. 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(10), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(10), and one O(9) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(10) bond length is 1.24 Å. The C(13)-O(9) bond length is 1.27 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 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(8) atom. The C(16)-C(17) bond length is 1.38 Å. 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(16), one N(1), and one S(5) atom. The C(17)-N(1) bond length is 1.33 Å. The C(17)-S(5) bond length is 1.78 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(1), and one H(9) atom. The C(18)-N(1) bond length is 1.33 Å. The C(18)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(2), and one S(6) atom. The C(19)-C(20) bond length is 1.36 Å. The C(19)-N(2) bond length is 1.31 Å. The C(19)-S(6) bond length is 1.80 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(20)-H(10) 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(22) and one H(11) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-H(11) bond length is 0.93 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 1.38 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 bent 120 degrees geometry to one C(22), one N(2), and one H(12) atom. The C(23)-N(2) bond length is 1.35 Å. The C(23)-H(12) bond length is 0.93 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 1.25 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(5), and one O(6) atom. The C(25)-C(26) bond length is 1.49 Å. The C(25)-O(5) bond length is 1.25 Å. The C(25)-O(6) bond length is 1.25 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(30) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(30) bond length is 1.38 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(13) atom. The C(27)-H(13) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(14) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(14) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one N(5), and one S(3) atom. The C(29)-N(5) bond length is 1.32 Å. The C(29)-S(3) bond length is 1.78 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(26), one N(5), and one H(15) atom. The C(30)-N(5) bond length is 1.33 Å. The C(30)-H(15) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(32), one N(6), and one S(4) atom. The C(31)-C(32) bond length is 1.35 Å. The C(31)-N(6) bond length is 1.35 Å. The C(31)-S(4) bond length is 1.79 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 distorted single-bond geometry to one C(34) and one H(17) atom. The C(33)-C(34) bond length is 1.37 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 1.50 Å. The C(34)-C(36) bond length is 1.38 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(7), and one O(8) atom. The C(35)-O(7) bond length is 1.24 Å. The C(35)-O(8) bond length is 1.25 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(6), and one H(18) atom. The C(36)-N(6) bond length is 1.37 Å. The C(36)-H(18) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(19) and one C(23) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(11) and one C(7) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(29) and one C(30) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(31) and one C(36) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) 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(27) 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(30) 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(36) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(5) and one S(2) atom. The S(1)-S(2) bond length is 2.01 Å. In the second S site, S(2) is bonded in a water-like geometry to one C(7) and one S(1) atom. In the third S site, S(3) is bonded in a water-like geometry to one C(29) and one S(4) atom. The S(3)-S(4) bond length is 2.02 Å. In the fourth S site, S(4) is bonded in a water-like geometry to one C(31) and one S(3) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one C(17) and one S(6) atom. The S(5)-S(6) bond length is 2.03 Å. In the sixth S site, S(6) is bonded in a water-like geometry to one C(19) and one S(5) atom. There are twelve inequivalent O sites. In the first O site, O(3) is bonded in a distorted linear geometry to one Tb(2) and one C(12) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(12) atom. In the third O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(25) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(25) atom. In the fifth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(35) atom. In the sixth O site, O(8) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(35) atom. In the seventh O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(13) atom. In the eighth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the ninth O site, O(10) is bonded in a single-bond geometry to one C(13) atom. In the tenth O site, O(11) is bonded in a distorted water-like geometry to one Tb(1) and one C(24) atom. In the eleventh O site, O(12) is bonded in a distorted single-bond geometry to one Tb(1) and one C(24) atom. In the twelfth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(1) atom. Linkers: 12 [O]C(=O)c1ccc(SSc2ccc(C([O])=O)cn2)nc1. Metal clusters: 4 O=[C]O[Tb]123O[C]O[Tb]4(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: cds. The MOF has largest included sphere 4.49 A, density 1.61 g/cm3, surface area 3705.44 m2/g, accessible volume 0.20 cm3/g
GAXKOH_clean	KCd3C66H42(NO2)6(CH)6 crystallizes in the trigonal P-31c space group. The structure consists of twelve 02329_fluka molecules inside a KCd3C66H42(NO2)6 framework. In the KCd3C66H42(NO2)6 framework, K(1) is bonded to six equivalent O(2) atoms to form KO6 octahedra that share edges with three equivalent Cd(1)N2O4 octahedra. All K(1)-O(2) bond lengths are 2.42 Å. Cd(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form distorted CdN2O4 octahedra that share an edgeedge with one K(1)O6 octahedra. Both Cd(1)-N(1) bond lengths are 2.31 Å. Both Cd(1)-O(1) bond lengths are 2.31 Å. Both Cd(1)-O(2) bond lengths are 2.59 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(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 1.37 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(4) atom. The C(3)-C(10) bond length is 1.48 Å. The C(3)-C(4) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth 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 1.25 Å. The C(7)-O(2) bond length is 1.24 Å. In the seventh C site, C(8) is bonded in a 2-coordinate geometry to one N(1) and one H(5) atom. The C(8)-N(1) bond length is 1.30 Å. The C(8)-H(5) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(6) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(9) atom. The C(10)-C(11) bond length is 1.36 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(7) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-H(7) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one H(8) atom. The C(12)-N(1) bond length is 1.32 Å. The C(12)-H(8) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(12), and one C(8) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cd(1) and one C(7) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one Cd(1), and one C(7) atom. Linkers: 12 [O]C(=O)c1cccc(-c2ccncc2)c1. Metal clusters: 2 O=[C]O[Cd]O[C]=O.O=[C]O[Cd]O[C]=O.O=[C]O[Cd]O[C]O[K]. The MOF has largest included sphere 9.79 A, density 0.96 g/cm3, surface area 4218.01 m2/g, accessible volume 0.63 cm3/g
AXINEA_clean	LaC24H20(NO2)4 is Indium-like structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of eight LaC24H20(NO2)4 clusters. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both La(1)-O(1) bond lengths are 2.50 Å. Both La(1)-O(2) bond lengths are 2.50 Å. Both La(1)-O(3) bond lengths are 2.53 Å. Both La(1)-O(4) bond lengths are 2.48 Å. There are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(2)-C(1) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.25 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one H(1,6) atom. The C(3)-C(1) bond length is 1.38 Å. The C(3)-H(1,6) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(3) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.36 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 N(2), and one H(4) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(7)-N(1) bond length is 1.34 Å. The C(7)-H(5) bond length is 0.93 Å. In the seventh C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(8) atom. The C(1)-C(8) bond length is 1.38 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(7) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.37 Å. The C(9)-H(7) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(10)-C(11) bond length is 1.50 Å. In the tenth C site, C(11) is bonded in a water-like geometry to one C(10) and two equivalent H(8,9) atoms. Both C(11)-H(8,9) bond lengths are 0.97 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(10) atom. The C(12)-N(2) bond length is 1.35 Å. The C(12)-H(10) bond length is 0.93 Å. In the twelfth C site, C(8) is bonded in a distorted single-bond geometry to one C(1) and one H(1,6) atom. The C(8)-H(1,6) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(4), one C(7), 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(12), one C(6), and one O(2) atom. The N(2)-O(2) bond length is 1.32 Å. There are eight inequivalent H sites. In the first H site, H(1,6) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(7) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(8,9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) 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 La(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one La(1) and one N(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one La(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one La(1) and one C(2) atom. Linkers: 16 [O-][n+]1ccc(CCc2cc[n+]([O-])cc2)cc1 ,32 [O]C(=O)c1cc[n+]([O-])cc1. Metal clusters: 8 [O][La]123([O])([O])([O])O[C]O[La]([O])([O])([O])([O])(O[C]O1)(O[C]O2)O[C]O3. RCSR code: tsi. The MOF has largest included sphere 5.38 A, density 1.39 g/cm3, surface area 4060.55 m2/g, accessible volume 0.30 cm3/g
QOFDIA02_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 2.28 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 2.25 Å. There are twenty-four inequivalent C sites. In the first C site, C(35) is bonded in a distorted trigonal planar geometry to one C(30), one N(3), and one H(23) atom. The C(35)-C(30) bond length is 1.38 Å. The C(35)-N(3) bond length is 1.33 Å. The C(35)-H(23) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one C(7), one N(4), and one N(5) atom. The C(1)-C(7) bond length is 1.49 Å. The C(1)-N(4) bond length is 1.33 Å. The C(1)-N(5) bond length is 1.35 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(4)-N(2) bond length is 1.34 Å. The C(4)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(25) and one H(3) atom. The C(5)-C(25) 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 single-bond geometry to one C(20), one C(7), and one H(4) atom. The C(6)-C(20) bond length is 1.38 Å. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(6) atom. The C(7)-C(15) bond length is 1.38 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(5) atom. The C(8)-N(7) bond length is 1.33 Å. The C(8)-H(5) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(7) atom. The C(10)-N(8) bond length is 1.35 Å. The C(10)-H(7) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(4), and one N(6) atom. The C(11)-C(14) bond length is 1.49 Å. The C(11)-N(4) bond length is 1.33 Å. The C(11)-N(6) bond length is 1.33 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(30), and one C(33) atom. The C(14)-C(30) bond length is 1.38 Å. The C(14)-C(33) bond length is 1.38 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(22), one C(7), and one H(9) atom. The C(15)-C(22) bond length is 1.37 Å. The C(15)-H(9) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one H(11) atom. The C(20)-N(1) bond length is 1.34 Å. The C(20)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(21)-N(2) bond length is 1.34 Å. The C(21)-H(12) bond length is 0.93 Å. In the fourteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(15), one N(1), and one H(13) atom. The C(22)-N(1) bond length is 1.34 Å. The C(22)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(14) atom. The C(23)-N(8) bond length is 1.35 Å. The C(23)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(25), one N(5), and one N(6) atom. The C(24)-C(25) bond length is 1.49 Å. The C(24)-N(5) bond length is 1.34 Å. The C(24)-N(6) bond length is 1.34 Å. In the seventeenth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(27), and one C(5) atom. The C(25)-C(27) bond length is 1.39 Å. In the eighteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(15) atom. The C(26)-N(9) bond length is 1.33 Å. The C(26)-H(15) bond length is 0.93 Å. In the nineteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(27)-H(16) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted single-bond geometry to one C(14), one C(35), and one H(18) atom. The C(30)-H(18) bond length is 0.93 Å. In the twenty-first C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(20) atom. The C(32)-N(7) bond length is 1.34 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a distorted single-bond geometry to one C(14) and one H(1,17,21) atom. The C(33)-H(1,17,21) bond length is 0.93 Å. In the twenty-third C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(22) atom. The C(34)-N(3) bond length is 1.34 Å. The C(34)-H(22) bond length is 0.93 Å. In the twenty-fourth 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. There are nine inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(34), and one C(35) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(20), and one C(22) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(21), and one C(4) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(11) and one C(24) atom. In the fifth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(32), and one C(8) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(10), and one C(23) atom. In the seventh N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(26), and one C(36) atom. In the eighth N site, N(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(11) atom. In the ninth N site, N(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(24) atom. There are eighteen inequivalent H sites. In the first H site, H(1,17,21) is bonded in a single-bond geometry to one C(2) atom. The H(1,17,21)-C(2) bond length is 0.93 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) 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(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(32) 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(2) is bonded in a distorted single-bond geometry to one C(18) and one H(1,17,21) atom. The C(2)-C(18) bond length is 1.40 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(12), one N(10), and one N(11) atom. The C(3)-C(12) bond length is 1.49 Å. The C(3)-N(10) bond length is 1.34 Å. The C(3)-N(11) bond length is 1.33 Å. In the third C site, C(9) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(9)-C(12) bond length is 1.39 Å. The C(9)-H(6) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a trigonal planar geometry to one C(28), one C(3), and one C(9) atom. The C(12)-C(28) bond length is 1.38 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(29) and one H(8) atom. The C(13)-C(29) bond length is 1.39 Å. The C(13)-H(8) bond length is 0.93 Å. In the sixth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(11), and one N(12) atom. The C(16)-C(18) bond length is 1.49 Å. The C(16)-N(11) bond length is 1.34 Å. The C(16)-N(12) bond length is 1.34 Å. In the seventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(29), one N(10), and one N(12) atom. The C(17)-C(29) bond length is 1.49 Å. The C(17)-N(10) bond length is 1.33 Å. The C(17)-N(12) bond length is 1.34 Å. In the eighth C site, C(18) is bonded in a trigonal planar geometry to one C(16), one C(19), and one C(2) atom. The C(18)-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(18) and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the tenth C site, C(28) is bonded in a distorted single-bond geometry to one C(12) and one H(1,17,21) atom. The C(28)-H(1,17,21) bond length is 0.93 Å. In the eleventh C site, C(29) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(31) atom. The C(29)-C(31) bond length is 1.38 Å. In the twelfth C site, C(31) is bonded in a distorted single-bond geometry to one C(29) 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(17) and one C(3) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(16) and one C(3) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. There are five inequivalent H sites. In the first H site, H(1,17,21) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(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 7.01 A, density 1.33 g/cm3, surface area 4002.25 m2/g, accessible volume 0.29 cm3/g
VEJYIT01_clean	Zn(C3H3N2)2 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(6) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-N(3) bond length is 1.99 Å. The Zn(1)-N(6) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(4), one N(5), one N(7), and one N(8) atom. The Zn(2)-N(4) bond length is 1.97 Å. The Zn(2)-N(5) bond length is 2.00 Å. The Zn(2)-N(7) bond length is 2.00 Å. The Zn(2)-N(8) bond length is 2.00 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(4) atom. The C(4)-N(3) bond length is 1.32 Å. The C(4)-N(4) bond length is 1.34 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 N(5), one N(6), and one H(5) atom. The C(5)-N(5) bond length is 1.33 Å. The C(5)-N(6) 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 distorted bent 120 degrees geometry to one N(6) and one H(6) atom. The C(6)-N(6) bond length is 1.36 Å. The C(6)-H(6) 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(5) and one H(7) atom. The C(7)-N(5) bond length is 1.37 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(8) atom. The C(8)-N(7) bond length is 1.34 Å. The C(8)-N(8) bond length is 1.33 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(7), and one H(9) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-N(7) bond length is 1.38 Å. The C(9)-H(9) 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(8), and one H(10) atom. The C(10)-N(8) bond length is 1.35 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(11) atom. The C(11)-N(4) bond length is 1.36 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(12)-N(3) bond length is 1.35 Å. The C(12)-H(12) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(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 Zn(1), 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 Zn(1), one C(12), and one C(4) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(2), one C(11), and one C(4) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(5), and one C(7) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(8), and one C(9) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(10), and one C(8) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. Linkers: 16 [CH]1C=NC=N1 ,16 C1=CN=C[N]1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 6.56 A, density 0.92 g/cm3, surface area 4610.50 m2/g, accessible volume 0.64 cm3/g
UMOBEF08_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 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.34 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 1.38 Å. The C(6)-H(3) bond length is 0.95 Å. In the third C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-C(2) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.39 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 0.95 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.49 Å. In the seventh C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.39 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 0.98 Å. Both C(12)-H(6) bond lengths are 0.98 Å. The C(12)-O(3) bond length is 1.48 Å. In the ninth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 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 1.34 Å. In the eleventh C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the twelfth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. There are 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: 9 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 9.55 A, density 0.72 g/cm3, surface area 4545.93 m2/g, accessible volume 0.83 cm3/g
OQOJUB_clean	LiC4H7O5(C5H7)2(CH2)9(CH)2CH3CH3C(O)COCH2O is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, thirty-six 02329_fluka molecules, four 02329_fluka molecules, four dimethoxymethane molecules, four methanol molecules, eight neopentane molecules, and four LiC4H7O5 clusters. In each LiC4H7O5 cluster, Li(1) is bonded in a tetrahedral geometry to one O(1), one O(5), one O(6), and one O(8) atom. The Li(1)-O(1) bond length is 1.88 Å. The Li(1)-O(5) bond length is 1.89 Å. The Li(1)-O(6) bond length is 1.96 Å. The Li(1)-O(8) bond length is 1.97 Å. There are four inequivalent C sites. In the first C site, C(27) is bonded in a distorted water-like geometry to one H(41) and one O(6) atom. The C(27)-H(41) bond length is 1.00 Å. The C(27)-O(6) bond length is 1.43 Å. In the second C site, C(30) is bonded in a distorted trigonal non-coplanar geometry to one H(47), one H(48), and one O(8) atom. The C(30)-H(47) bond length is 0.99 Å. The C(30)-H(48) bond length is 0.99 Å. The C(30)-O(8) bond length is 1.42 Å. In the third C site, C(26) is bonded in a distorted water-like geometry to one H(40) and one O(5) atom. The C(26)-H(40) bond length is 1.00 Å. The C(26)-O(5) bond length is 1.42 Å. In the fourth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(21)-O(1) bond length is 1.26 Å. The C(21)-O(2) bond length is 1.26 Å. There are seven inequivalent H sites. In the first H site, H(40) is bonded in a single-bond geometry to one C(26) atom. In the second H site, H(41) is bonded in a single-bond geometry to one C(27) atom. In the third H site, H(44) is bonded in a single-bond geometry to one O(5) atom. The H(44)-O(5) bond length is 0.84 Å. In the fourth H site, H(45) is bonded in a single-bond geometry to one O(6) atom. The H(45)-O(6) bond length is 0.84 Å. In the fifth H site, H(47) is bonded in a single-bond geometry to one C(30) atom. In the sixth H site, H(48) is bonded in a single-bond geometry to one C(30) atom. In the seventh H site, H(49) is bonded in a single-bond geometry to one O(8) atom. The H(49)-O(8) bond length is 0.84 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one C(21) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(21) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one C(26), and one H(44) atom. In the fourth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one C(27), and one H(45) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one C(30), and one H(49) atom. Linkers: 2 [CH2][C@]12CC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C]1[C]C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC([O])=O)[C@@]3(C)CC[C@@H]12 ,4 C[C@H](CCC([O])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ,2 C[C@H](C[C][C]=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C. Metal clusters: 4 [Li]. The MOF has largest included sphere 5.19 A, density 1.04 g/cm3, surface area 5451.89 m2/g, accessible volume 0.39 cm3/g
NEYYUN_clean	NiC6H4S2(NO)4(CH)2 crystallizes in the tetragonal I-42d space group. The structure consists of eight 02329_fluka molecules inside a NiC6H4S2(NO)4 framework. In the NiC6H4S2(NO)4 framework, Ni(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. All Ni(1)-O(1) bond lengths are 2.11 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to two equivalent N(1) and one S(1) atom. Both C(2)-N(1) bond lengths are 1.36 Å. The C(2)-S(1) bond length is 1.64 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(1) atom. The C(1)-N(1) bond length is 1.41 Å. The C(1)-O(1) bond length is 1.25 Å. N(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. H(1) is bonded in a single-bond geometry to one N(1) atom. S(1) is bonded in a single-bond geometry to one C(2) atom. O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][C]=O.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]O[Ni].[C][NH].[C][NH].[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].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH][C][NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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([NH])=S.[N]C([N])=S.[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[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][Ni].[O][Ni].[O][Ni].[O][Ni].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]. Metal clusters: 1 [O][Ni]([O])([O])[O]. RCSR code: dia. The MOF has largest included sphere 4.68 A, density 1.06 g/cm3, surface area 3960.80 m2/g, accessible volume 0.54 cm3/g
WUTBOC_clean	Eu2Cu3C24H30(NO4)6 crystallizes in the trigonal P-3c1 space group. Eu(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All Eu(1)-O(1) bond lengths are 2.40 Å. All Eu(1)-O(2) bond lengths are 2.71 Å. All Eu(1)-O(4) bond lengths are 2.35 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 2.39 Å. Both Cu(1)-O(3) bond lengths are 1.95 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(2,3) atoms. The C(2)-N(1) bond length is 1.47 Å. Both C(2)-H(2,3) 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(4,5) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(4,5) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.24 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one H(1) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(1) bond length is 0.91 Å. 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(2,3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4,5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(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 Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(4) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [Eu] ,6 [Cu]. The MOF has largest included sphere 7.17 A, density 1.91 g/cm3, surface area 2758.82 m2/g, accessible volume 0.19 cm3/g
QOLVET_clean	AlPO4 is Low Tridymite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share 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 Al(1)-O(1) bond length is 1.80 Å. The Al(1)-O(2) bond length is 1.81 Å. The Al(1)-O(3) bond length is 1.80 Å. The Al(1)-O(4) bond length is 1.81 Å. In the second Al site, Al(2) is bonded to one O(5), one O(6), one O(7), and one O(8) 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(2)-O(5) bond length is 1.71 Å. The Al(2)-O(6) bond length is 1.73 Å. The Al(2)-O(7) bond length is 1.73 Å. The Al(2)-O(8) bond length is 1.77 Å. In the third Al site, Al(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(3)-O(10) bond length is 1.73 Å. The Al(3)-O(11) bond length is 1.70 Å. The Al(3)-O(12) bond length is 1.73 Å. The Al(3)-O(9) bond length is 1.73 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), 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)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. The P(1)-O(12) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.53 Å. In the third P site, P(3) 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 Al(2)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the third O site, O(11) is bonded in a linear geometry to one Al(3) and one P(2) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. In the ninth O site, O(5) is bonded in a linear geometry to one Al(2) and one P(1) atom. In the tenth O site, O(6) is bonded in a linear geometry to one Al(2) and one P(1) atom. In the eleventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the twelfth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. Linkers: 12 [O]P([O])([O])=O. Metal clusters: 12 [Al]. The MOF has largest included sphere 4.18 A, density 1.83 g/cm3, surface area 2718.82 m2/g, accessible volume 0.22 cm3/g
MAGVOG21_clean	AgH8(CN)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgH8(CN)2 clusters. Ag(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ag(1)-N(1) bond lengths are 2.11 Å. C(1) is bonded in a 3-coordinate geometry to one N(1), one H(1), and one H(2) atom. The C(1)-N(1) bond length is 1.46 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. N(1) is bonded in a 2-coordinate geometry to one Ag(1), one C(1), one H(3), and one H(4) atom. The N(1)-H(3) bond length is 0.90 Å. The N(1)-H(4) bond length is 0.90 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(3) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 4 NCCN. Metal clusters: 4 [Ag]. The MOF has largest included sphere 3.83 A, density 1.77 g/cm3, surface area 3399.28 m2/g, accessible volume 0.28 cm3/g
DIBXOD_clean	DyCuC16N5H8O8 crystallizes in the triclinic P-1 space group. Dy(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(3) atoms. The Dy(1)-O(2) bond length is 2.24 Å. The Dy(1)-O(4) bond length is 2.53 Å. The Dy(1)-O(5) bond length is 2.50 Å. The Dy(1)-O(6) bond length is 2.39 Å. The Dy(1)-O(7) bond length is 2.42 Å. The Dy(1)-O(8) bond length is 2.44 Å. There is one shorter (2.35 Å) and one longer (2.55 Å) Dy(1)-O(3) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in an octahedral geometry to two equivalent N(3), two equivalent N(5), and two equivalent O(4) atoms. Both Cu(1)-N(3) bond lengths are 1.99 Å. Both Cu(1)-N(5) bond lengths are 2.06 Å. Both Cu(1)-O(4) bond lengths are 2.38 Å. In the second Cu site, Cu(2) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(4), and two equivalent O(1) atoms. Both Cu(2)-N(1) bond lengths are 1.97 Å. Both Cu(2)-N(4) bond lengths are 2.06 Å. Both Cu(2)-O(1) bond lengths are 2.42 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.29 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(3) atom. The C(2)-N(3) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a 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 1.31 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(1) atom. The C(5)-N(4) bond length is 1.33 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 one C(7) and one H(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-C(8) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(9)-N(4) bond length is 1.33 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(10)-O(5) bond length is 1.25 Å. The C(10)-O(6) bond length is 1.24 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(5) atom. The C(11)-N(5) bond length is 1.36 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.53 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13), one C(15), and one H(7) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(14), one N(5), and one H(8) atom. The C(15)-N(5) bond length is 1.33 Å. 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(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.28 Å. The C(16)-O(8) bond length is 1.25 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), 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(9) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(15) atom. There are eight 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(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(8) 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 water-like geometry to one Cu(2) and one C(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Dy(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Dy(1), one Cu(1), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(16) atom. Linkers: 1 [O]C(=O)[C]1N=NN=C1C([O])=O ,1 [O]C(=O)C1=C(C([O])=O)N=N[N]1 ,4 [O]C(=O)c1ccncc1. Metal clusters: 2 [Dy] ,2 [Cu]. The MOF has largest included sphere 4.28 A, density 1.85 g/cm3, surface area 3071.65 m2/g, accessible volume 0.23 cm3/g
MALSOK_clean	FeH2(C2O)3CH crystallizes in the trigonal P3_221 space group. The structure consists of six 02329_fluka molecules inside a FeH2(C2O)3 framework. In the FeH2(C2O)3 framework, Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted edge-sharing FeO5 square pyramids. The Fe(1)-O(3) bond length is 2.08 Å. There is one shorter (1.96 Å) and one longer (1.98 Å) Fe(1)-O(1) bond length. There is one shorter (2.16 Å) and one longer (2.21 Å) Fe(1)-O(2) bond length. There are six inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2) and one O(1) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-O(1) bond length is 1.41 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(7) bond length is 1.48 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(4)-C(4) bond length is 1.47 Å. The C(4)-C(5) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.11 Å. The C(7)-O(3) bond length is 1.36 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(7) atom. Linkers: 3 [O]C(=O)c1cc(-c2ccc([O])c(C([O])=O)c2)ccc1[O]. Metal clusters: 6 [Fe]. The MOF has largest included sphere 16.93 A, density 0.67 g/cm3, surface area 3136.49 m2/g, accessible volume 1.09 cm3/g
QIVJAG_clean	CrMn(CO2)6 crystallizes in the monoclinic Cc space group. Cr(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 Cr(1)-O(1) bond length is 1.98 Å. The Cr(1)-O(2) bond length is 1.98 Å. The Cr(1)-O(3) bond length is 1.97 Å. The Cr(1)-O(4) bond length is 1.97 Å. The Cr(1)-O(5) bond length is 1.95 Å. The Cr(1)-O(6) bond length is 1.96 Å. Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(7), one O(8), and one O(9) atom. The Mn(1)-O(10) bond length is 2.24 Å. The Mn(1)-O(12) bond length is 2.13 Å. The Mn(1)-O(7) bond length is 2.17 Å. The Mn(1)-O(8) bond length is 2.24 Å. The Mn(1)-O(9) bond length is 2.17 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(7) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(7) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(8) atom. The C(2)-O(2) bond length is 1.27 Å. The C(2)-O(8) bond length is 1.22 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(9) atom. The C(3)-O(3) bond length is 1.26 Å. The C(3)-O(9) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(4) atom. The C(4)-O(10) bond length is 1.24 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 O(11) and one O(5) atom. The C(5)-O(11) bond length is 1.22 Å. The C(5)-O(5) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(6) atom. The C(6)-O(12) bond length is 1.23 Å. The C(6)-O(6) bond length is 1.27 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mn(1) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Mn(1) and one C(4) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(6) atom. Linkers: 12 [O]C(=O)C([O])=O. Metal clusters: 4 [Mn] ,4 [Cr]. The MOF has largest included sphere 6.03 A, density 0.92 g/cm3, surface area 3466.74 m2/g, accessible volume 0.72 cm3/g
UNAGOH_clean	ZnH3(C3O2)3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), one O(7), and one O(9) atom. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(6) bond length is 1.96 Å. The Zn(1)-O(7) bond length is 1.97 Å. The Zn(1)-O(9) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(3), one O(4), and one O(8) atom. The Zn(2)-O(1) bond length is 1.97 Å. The Zn(2)-O(12) bond length is 1.96 Å. The Zn(2)-O(3) bond length is 2.03 Å. The Zn(2)-O(4) bond length is 2.50 Å. The Zn(2)-O(8) bond length is 1.95 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 1.39 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), 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 0.94 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 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(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 0.94 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(3) atom. The C(6)-H(3) bond length is 0.94 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 1.25 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.30 Å. The C(8)-O(4) 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(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.39 Å. The C(10)-C(16) bond length is 1.49 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 0.94 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(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 0.94 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(18) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(6) atom. The C(15)-H(6) bond length is 0.94 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 1.27 Å. The C(16)-O(8) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(17)-O(10) bond length is 1.24 Å. The C(17)-O(9) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.22 Å. The C(18)-O(12) bond length is 1.30 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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Zn(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Zn(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to 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 bent 120 degrees geometry to one Zn(2) and one C(18) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O1. RCSR code: rtl. The MOF has largest included sphere 6.96 A, density 0.98 g/cm3, surface area 3878.84 m2/g, accessible volume 0.70 cm3/g
VUKSOL_clean	Zn3(CO2)8(CH)4(C2O)2(C4H2O)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, four dimethyl ether molecules, four furan molecules, and two Zn3(CO2)8 clusters. In each Zn3(CO2)8 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(10), one O(5), and one O(6) atom to form distorted corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Zn(1)-O(1) bond length is 1.99 Å. The Zn(1)-O(10) bond length is 1.97 Å. The Zn(1)-O(5) bond length is 2.01 Å. The Zn(1)-O(6) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing ZnO6 octahedra. Both Zn(2)-O(2) bond lengths are 2.10 Å. Both Zn(2)-O(5) bond lengths are 2.26 Å. Both Zn(2)-O(7) bond lengths are 2.25 Å. There are four inequivalent C sites. In the first C site, C(12) is bonded in a bent 120 degrees geometry to one O(10) and one O(9) atom. The C(12)-O(10) bond length is 1.27 Å. The C(12)-O(9) bond length is 1.23 Å. In the second 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 1.26 Å. In the third C site, C(6) is bonded in a bent 120 degrees geometry to one O(4) and one O(5) atom. The C(6)-O(4) bond length is 1.21 Å. The C(6)-O(5) bond length is 1.30 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(7)-O(6) bond length is 1.29 Å. The C(7)-O(7) bond length is 1.23 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(6) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(7) atom. In the seventh O site, O(9) is bonded in a single-bond geometry to one C(12) atom. In the eighth O site, O(10) is bonded in a water-like geometry to one Zn(1) and one C(12) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)o1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2. RCSR code: pcu. The MOF has largest included sphere 5.75 A, density 1.08 g/cm3, surface area 3890.40 m2/g, accessible volume 0.57 cm3/g
KUFTAI_clean	Mn2Fe3C96H48(NO2)8 crystallizes in the monoclinic P2/c space group. Mn(1) is bonded in a square co-planar geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Mn(1)-N(1) bond length is 2.02 Å. The Mn(1)-N(2) bond length is 2.00 Å. The Mn(1)-N(3) bond length is 1.99 Å. The Mn(1)-N(4) bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 73°. The Fe(1)-O(2) bond length is 2.07 Å. The Fe(1)-O(3) bond length is 2.26 Å. The Fe(1)-O(4) bond length is 2.20 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 2.14 Å. The Fe(1)-O(8) bond length is 2.30 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 73°. Both Fe(2)-O(1) bond lengths are 2.13 Å. Both Fe(2)-O(3) bond lengths are 2.21 Å. Both Fe(2)-O(5) bond lengths are 2.17 Å. There are forty-eight 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 1.43 Å. The C(1)-C(20) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) 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 1.42 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 1.38 Å. The C(4)-N(1) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(24), one C(4), and one C(6) atom. The C(5)-C(24) bond length is 1.52 Å. The C(5)-C(6) bond length is 1.37 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 1.43 Å. The C(6)-N(2) 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) 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 1.42 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 1.33 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(31), and one C(9) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-C(31) 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 1.42 Å. The C(11)-N(3) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(5) 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 1.46 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 1.36 Å. The C(14)-N(3) bond length is 1.37 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(38) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(38) bond length is 1.51 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 1.43 Å. The C(16)-N(4) bond length is 1.39 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(17)-H(7) bond length is 0.95 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 1.44 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 1.37 Å. The C(19)-N(4) bond length is 1.40 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(45) atom. The C(20)-C(45) bond length is 1.48 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(27) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(26) bond length is 1.37 Å. The C(21)-C(27) bond length is 1.51 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(9) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(9) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(10) atom. The C(23)-C(24) bond length is 1.36 Å. The C(23)-H(10) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(5) atom. The C(24)-C(25) bond length is 1.35 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(11) atom. The C(25)-H(11) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(26)-H(12) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.26 Å. The C(27)-O(2) bond length is 1.28 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(29), one C(33), and one C(34) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-C(33) bond length is 1.37 Å. The C(28)-C(34) bond length is 1.50 Å. In the twenty-ninth 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 thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(14) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-H(14) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(10), one C(30), and one C(32) atom. The C(31)-C(32) 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), one C(33), and one H(15) atom. The C(32)-C(33) bond length is 1.37 Å. The C(32)-H(15) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a distorted trigonal planar 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-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.28 Å. The C(34)-O(4) bond length is 1.25 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(36), one C(40), and one C(41) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-C(40) bond length is 1.36 Å. The C(35)-C(41) bond length is 1.48 Å. In the thirty-sixth 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-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(18) atom. The C(37)-C(38) bond length is 1.35 Å. The C(37)-H(18) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(15), one C(37), and one C(39) atom. The C(38)-C(39) bond length is 1.39 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(19) atom. The C(39)-C(40) bond length is 1.38 Å. The C(39)-H(19) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar 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 forty-first C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.25 Å. The C(41)-O(6) bond length is 1.26 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(43), one C(47), and one C(48) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-C(47) bond length is 1.39 Å. The C(42)-C(48) bond length is 1.48 Å. In the forty-third 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-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(22) atom. The C(44)-C(45) bond length is 1.37 Å. The C(44)-H(22) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(20), one C(44), and one C(46) atom. The C(45)-C(46) bond length is 1.38 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(45), one C(47), and one H(23) atom. The C(46)-C(47) bond length is 1.40 Å. The C(46)-H(23) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a distorted trigonal planar 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-eighth C site, C(48) is bonded in a bent 120 degrees geometry to one C(42), 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 trigonal planar geometry to one Mn(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 Mn(1), one C(6), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mn(1), one C(11), and one C(14) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Mn(1), one C(16), and one C(19) atom. There are twenty-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(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(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(37) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(43) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(44) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(46) atom. In the twenty-fourth 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 bent 150 degrees geometry to one Fe(2) and one C(27) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(27) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one C(34) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(1) and one C(34) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(41) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(41) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(1) and one C(48) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Fe(1) and one C(48) atom. Linkers: 4 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Mn@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)[O])cc1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 2 [C]1O[Fe]23(O1)O[C]O[Fe]14(O[C]O2)(O[C]O3)O[C]O[Fe]2(O[C]O2)(O[C]O1)O[C]O4. The MOF has largest included sphere 6.13 A, density 0.97 g/cm3, surface area 4135.14 m2/g, accessible volume 0.52 cm3/g
JADBEY_clean	CeC24H14(NO2)4 crystallizes in the monoclinic C2/c space group. Ce(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Ce(1)-O(1) bond lengths are 2.41 Å. Both Ce(1)-O(2) bond lengths are 2.44 Å. Both Ce(1)-O(4) bond lengths are 2.57 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(4), one O(1), and one O(2) atom. The C(1)-C(4) 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 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(8), and one N(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.47 Å. The C(2)-N(1) bond length is 1.36 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(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 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) atom. The C(6)-N(1) bond length is 1.33 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-O(3) bond length is 1.29 Å. The C(7)-O(4) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(2), one C(9), and one N(2) atom. The C(8)-C(9) bond length is 1.40 Å. The C(8)-N(2) bond length is 1.36 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 1.36 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(10)-C(11) bond length is 1.42 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(12)-N(2) bond length is 1.34 Å. The C(12)-H(6) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(12) and one C(8) atom. 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one O(3) atom. The H(7)-O(3) bond length is 0.82 Å. There are four 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 bent 150 degrees geometry to one Ce(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(7) and one H(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ce(1) and one C(7) atom. Linkers: 8 [O]C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1. Metal clusters: 4 [Ce]. RCSR code: ant. The MOF has largest included sphere 5.11 A, density 1.36 g/cm3, surface area 4131.23 m2/g, accessible volume 0.33 cm3/g
MUFYAP_clean	Gd2C12(NO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one N(3), one N(6), one O(1), one O(10), one O(11), one O(4), one O(5), one O(7), and one O(9) atom. The Gd(1)-N(3) bond length is 2.52 Å. The Gd(1)-N(6) bond length is 2.61 Å. The Gd(1)-O(1) bond length is 2.39 Å. The Gd(1)-O(10) bond length is 2.51 Å. The Gd(1)-O(11) bond length is 2.34 Å. The Gd(1)-O(4) bond length is 2.37 Å. The Gd(1)-O(5) bond length is 2.39 Å. The Gd(1)-O(7) bond length is 2.48 Å. The Gd(1)-O(9) bond length is 2.44 Å. In the second Gd site, Gd(2) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(2), and one O(3) atom. The Gd(2)-O(13) bond length is 2.42 Å. The Gd(2)-O(16) bond length is 2.35 Å. The Gd(2)-O(2) bond length is 2.41 Å. The Gd(2)-O(3) bond length is 2.33 Å. In the third Gd site, Gd(3) is bonded in a 8-coordinate geometry to one N(1), one N(2), one O(14), one O(15), one O(20), one O(21), one O(23), and one O(24) atom. The Gd(3)-N(1) bond length is 2.66 Å. The Gd(3)-N(2) bond length is 2.52 Å. The Gd(3)-O(14) bond length is 2.43 Å. The Gd(3)-O(15) bond length is 2.40 Å. The Gd(3)-O(20) bond length is 2.41 Å. The Gd(3)-O(21) bond length is 2.38 Å. The Gd(3)-O(23) bond length is 2.49 Å. The Gd(3)-O(24) bond length is 2.46 Å. In the fourth Gd site, Gd(4) is bonded in a 3-coordinate geometry to one O(17), one O(19), and one O(8) atom. The Gd(4)-O(17) bond length is 2.34 Å. The Gd(4)-O(19) bond length is 2.54 Å. The Gd(4)-O(8) bond length is 2.44 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(6) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(6) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(6) atom. The C(3)-C(4) bond length is 1.54 Å. The C(3)-N(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(3), and one O(4) atom. The C(4)-O(3) bond length is 1.24 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(5)-O(7) bond length is 1.25 Å. The C(5)-O(8) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one N(3) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-N(3) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one C(6), and one N(4) atom. The C(7)-C(11) bond length is 1.51 Å. The C(7)-N(4) bond length is 1.34 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 1.51 Å. The C(8)-C(9) bond length is 1.39 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 N(3) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-N(3) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(10)-O(5) bond length is 1.27 Å. The C(10)-O(6) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(11), and one O(12) atom. The C(11)-O(11) bond length is 1.27 Å. The C(11)-O(12) 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(10), and one O(9) atom. The C(12)-O(10) bond length is 1.26 Å. The C(12)-O(9) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(13), and one O(14) atom. The C(13)-C(14) bond length is 1.54 Å. The C(13)-O(13) bond length is 1.24 Å. The C(13)-O(14) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(1) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-N(1) bond length is 1.34 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one N(1) atom. The C(15)-C(16) bond length is 1.52 Å. The C(15)-N(1) bond length is 1.34 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(15), and one O(16) atom. The C(16)-O(15) bond length is 1.26 Å. The C(16)-O(16) 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(18), one O(17), and one O(18) atom. The C(17)-C(18) bond length is 1.53 Å. The C(17)-O(17) bond length is 1.25 Å. The C(17)-O(18) bond length is 1.26 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(5) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-N(5) bond length is 1.34 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(24), and one N(2) atom. The C(19)-C(24) bond length is 1.51 Å. The C(19)-N(2) bond length is 1.34 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one N(2) atom. The C(20)-C(21) bond length is 1.42 Å. The C(20)-C(23) bond length is 1.49 Å. The C(20)-N(2) bond length is 1.34 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(5) atom. The C(21)-C(22) bond length is 1.52 Å. The C(21)-N(5) bond length is 1.33 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(23), and one O(24) atom. The C(22)-O(23) bond length is 1.23 Å. The C(22)-O(24) bond length is 1.28 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(21), and one O(22) atom. The C(23)-O(21) bond length is 1.28 Å. The C(23)-O(22) bond length is 1.24 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(19), and one O(20) atom. The C(24)-O(19) bond length is 1.27 Å. The C(24)-O(20) bond length is 1.26 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Gd(3), one C(14), and one C(15) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Gd(3), one C(19), and one C(20) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Gd(1), one C(6), and one C(9) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(18) and one C(21) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Gd(1), one C(2), and one C(3) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Gd(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Gd(4) and one C(5) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Gd(1) and one C(12) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Gd(1) and one C(12) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(11) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Gd(2) and one C(13) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Gd(3) and one C(13) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Gd(3) and one C(16) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Gd(2) and one C(16) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Gd(4) and one C(17) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Gd(4) and one C(24) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Gd(3) and one C(24) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Gd(3) and one C(23) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one C(23) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Gd(3) and one C(22) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Gd(3) and one C(22) atom. Linkers: 6 [O]C(=O)c1nc(C([O])=O)c(C([O])=O)nc1C([O])=O. Metal clusters: 8 [Gd]. The MOF has largest included sphere 6.27 A, density 1.90 g/cm3, surface area 2478.85 m2/g, accessible volume 0.18 cm3/g
ZEBMAW_clean	CeSiH17(C7O2)4 is Protactinium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CeSiH17(C7O2)4 clusters. Ce(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. The Ce(1)-O(2) bond length is 2.40 Å. The Ce(1)-O(3) bond length is 2.54 Å. The Ce(1)-O(4) bond length is 2.59 Å. The Ce(1)-O(5) bond length is 2.53 Å. The Ce(1)-O(6) bond length is 2.55 Å. The Ce(1)-O(7) bond length is 2.48 Å. There is one shorter (2.52 Å) and one longer (2.69 Å) Ce(1)-O(8) bond length. Si(1) is bonded in a tetrahedral geometry to one C(20), one C(23), one C(5), and one C(8) atom. The Si(1)-C(20) bond length is 1.88 Å. The Si(1)-C(23) bond length is 1.87 Å. The Si(1)-C(5) bond length is 1.87 Å. The Si(1)-C(8) bond length is 1.87 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 1.50 Å. The C(1)-O(1) bond length is 1.21 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 1.37 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) 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 1.38 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 Si(1), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one Si(1), one C(14), and one C(9) atom. The C(8)-C(14) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.40 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(14) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(10,11) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-H(10,11) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a trigonal planar geometry to one Si(1), one C(19), and one C(21) atom. The C(20)-C(21) bond length is 1.39 Å. In the thirteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(10,11) atom. The C(21)-H(10,11) bond length is 0.93 Å. In the fourteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) 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 fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(5), and one O(8) atom. The C(15)-C(26) bond length is 1.49 Å. The C(15)-O(5) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.29 Å. In the sixteenth C site, C(23) is bonded in a trigonal planar geometry to one Si(1), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-C(28) bond length is 1.39 Å. In the seventeenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-C(13) bond length is 1.38 Å. In the eighteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(13) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(13) bond length is 0.93 Å. In the nineteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(14) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(14) bond length is 0.93 Å. In the twentieth C site, C(26) is bonded in a trigonal planar geometry to one C(15), one C(25), and one C(27) atom. The C(26)-C(27) 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) and one H(15) atom. The C(27)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(12) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.27 Å. In the twenty-third C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(28)-H(16) bond length is 0.93 Å. In the twenty-fourth C site, C(13) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(16) is bonded in a bent 120 degrees geometry to one C(17), one O(6), and one O(7) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-O(6) bond length is 1.27 Å. The C(16)-O(7) bond length is 1.26 Å. In the twenty-sixth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.37 Å. In the twenty-seventh C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. In the twenty-eighth C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. There are sixteen 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(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10,11) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one O(1) atom. The H(17)-O(1) bond length is 0.82 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(1) and one H(17) atom. In the second O site, O(2) is bonded in a bent 150 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(12) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Ce(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ce(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ce(1) and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Ce(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ce(1) and one C(15) 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[Ce]12(O[C]O)(O[C]O1)O[C]O[Ce]1(O[C]O)(O[C]=O)(O[C]O1)O[C]O2. RCSR code: flu. The MOF has largest included sphere 7.11 A, density 1.03 g/cm3, surface area 4117.95 m2/g, accessible volume 0.55 cm3/g
ZUDQUM_clean	MnC9H4O7 crystallizes in the monoclinic C2/c space group. Mn(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. The Mn(1)-O(1) bond length is 2.28 Å. The Mn(1)-O(2) bond length is 2.19 Å. The Mn(1)-O(3) bond length is 2.13 Å. The Mn(1)-O(6) bond length is 2.30 Å. The Mn(1)-O(7) bond length is 2.16 Å. There is one shorter (2.12 Å) and one longer (2.68 Å) Mn(1)-O(5) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(1)-C(4) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.50 Å. The C(1)-C(7) bond length is 1.39 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(8), and one C(9) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.50 Å. The C(2)-C(9) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(3)-C(5) bond length is 1.51 Å. The C(3)-C(7) bond length is 1.38 Å. The C(3)-C(9) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(1), one O(2), and one O(5) atom. The C(6)-O(2) bond length is 1.25 Å. The C(6)-O(5) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(3), 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 bent 120 degrees geometry to one C(2), one O(1), and one O(6) atom. The C(8)-O(1) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(2), one C(3), and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. 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 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mn(1) and one C(8) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mn(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(5) 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 linear geometry to two equivalent Mn(1) and one C(6) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(8) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Mn(1) and one H(2) atom. Linkers: 7 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,1 [O]C(=O)c1cc([C]=O)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Mn]12(O)(O[C]O1)O[C]O[Mn]1(O)(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 5.80 A, density 1.09 g/cm3, surface area 3910.23 m2/g, accessible volume 0.49 cm3/g
IXISOX_clean	CuC5N2H4ICH2 crystallizes in the tetragonal I4_1/amd space group. The structure consists of sixteen 02329_fluka molecules inside a CuC5N2H4I framework. In the CuC5N2H4I framework, Cu(1) is bonded to two equivalent N(1) and two equivalent I(1) atoms to form distorted corner-sharing CuI2N2 tetrahedra. Both Cu(1)-N(1) bond lengths are 2.08 Å. Both Cu(1)-I(1) bond lengths are 2.62 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(1) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-C(3) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.32 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1), one H(1), and one H(2) atom. The C(2)-H(1) bond length is 0.96 Å. The C(2)-H(2) bond length is 0.96 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. The C(3)-C(3) bond length is 1.37 Å. N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.40 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. I(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. Linkers: 6 C1Cc2nnc3c4c(nnc(c24)C1)CCC3. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.57 A, density 1.93 g/cm3, surface area 2802.53 m2/g, accessible volume 0.26 cm3/g
ODIVUU_clean	Zn2C18N5H10O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square pyramidal geometry to one N(3), two equivalent O(1), and two equivalent O(2) atoms. The Zn(1)-N(3) bond length is 2.01 Å. Both Zn(1)-O(1) bond lengths are 2.03 Å. Both Zn(1)-O(2) bond lengths are 2.07 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent O(4) atoms. Both Zn(2)-N(1) bond lengths are 1.97 Å. Both Zn(2)-O(4) bond lengths are 1.92 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 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(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(3) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(4)-C(4) bond length is 1.49 Å. The C(4)-C(5) 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(4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(4) 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 1.39 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(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The C(9)-N(1) bond length is 1.32 Å. The C(9)-N(2) bond length is 1.36 Å. The C(9)-N(3) bond length is 1.35 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent C(9) atoms. In the second N site, N(1) is bonded in a 2-coordinate geometry to one Zn(2) and one C(9) atom. In the third N site, N(2) is bonded in a distorted trigonal planar geometry to one C(9), one H(1), and one H(2) atom. The N(2)-H(1) bond length is 0.86 Å. The N(2)-H(2) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(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(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(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 ,2 NC1=NC(N)=N[N]1 ,2 NC1=NN=C(N)[N]1 ,1 NC1=[N]=C(N=N1)N. Metal clusters: 2 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3 ,2 O=[C]O[Zn]1(O[C]=O)N=N[Zn](O[C]=O)(O[C]=O)N=N1. RCSR code: lvt. The MOF has largest included sphere 8.60 A, density 1.01 g/cm3, surface area 3867.06 m2/g, accessible volume 0.58 cm3/g
BIMDIL_clean	CuC7H6O4 crystallizes in the tetragonal P4_2/mmc space group. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.94 Å. There are four inequivalent C sites. In the first C site, C(3) is bonded in a water-like geometry to two equivalent C(2) and two equivalent H(1,2) atoms. Both C(3)-C(2) bond lengths are 1.54 Å. Both C(3)-H(1,2) bond lengths are 0.99 Å. In the second C site, C(4) is bonded in a water-like geometry to two equivalent C(2) and two equivalent H(1,2) atoms. Both C(4)-C(2) bond lengths are 1.55 Å. Both C(4)-H(1,2) bond lengths are 0.99 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. The C(1)-C(2) bond length is 1.52 Å. Both C(1)-O(1) bond lengths are 1.26 Å. In the fourth C site, C(2) is bonded to one C(1), one C(4), and two equivalent C(3) atoms to form corner-sharing CC4 tetrahedra. H(1,2) is bonded in a single-bond geometry to one C(3) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 2 [O]C(=O)[C@]12C[C@]3(C([O])=O)C[C@](C([O])=O)(C1)C[C@](C([O])=O)(C2)C3. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pts. The MOF has largest included sphere 5.21 A, density 1.40 g/cm3, surface area 3119.94 m2/g, accessible volume 0.34 cm3/g
QOWLEU_clean_h	CoC4NHO4 crystallizes in the triclinic P1 space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one O(1), one O(10), one O(11), one O(5), and one O(7) atom to form edge-sharing CoNO5 octahedra. The Co(1)-N(1) bond length is 2.20 Å. The Co(1)-O(1) bond length is 2.13 Å. The Co(1)-O(10) bond length is 2.08 Å. The Co(1)-O(11) bond length is 2.17 Å. The Co(1)-O(5) bond length is 2.06 Å. The Co(1)-O(7) bond length is 1.99 Å. In the second Co site, Co(2) is bonded to one N(2), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form edge-sharing CoNO5 octahedra. The Co(2)-N(2) bond length is 2.20 Å. The Co(2)-O(11) bond length is 1.99 Å. The Co(2)-O(2) bond length is 2.08 Å. The Co(2)-O(3) bond length is 2.17 Å. The Co(2)-O(5) bond length is 2.13 Å. The Co(2)-O(9) bond length is 2.06 Å. In the third Co site, Co(3) is bonded to one N(3), one O(1), one O(3), one O(6), one O(7), and one O(9) atom to form edge-sharing CoNO5 octahedra. The Co(3)-N(3) bond length is 2.20 Å. The Co(3)-O(1) bond length is 2.06 Å. The Co(3)-O(3) bond length is 1.99 Å. The Co(3)-O(6) bond length is 2.08 Å. The Co(3)-O(7) bond length is 2.17 Å. The Co(3)-O(9) bond length is 2.13 Å. In the fourth Co site, Co(4) is bonded to one N(4), one O(13), one O(17), one O(19), one O(22), and one O(23) atom to form edge-sharing CoNO5 octahedra. The Co(4)-N(4) bond length is 2.20 Å. The Co(4)-O(13) bond length is 2.13 Å. The Co(4)-O(17) bond length is 2.06 Å. The Co(4)-O(19) bond length is 1.99 Å. The Co(4)-O(22) bond length is 2.08 Å. The Co(4)-O(23) bond length is 2.17 Å. In the fifth Co site, Co(5) is bonded to one N(5), one O(14), one O(15), one O(17), one O(21), and one O(23) atom to form edge-sharing CoNO5 octahedra. The Co(5)-N(5) bond length is 2.20 Å. The Co(5)-O(14) bond length is 2.08 Å. The Co(5)-O(15) bond length is 2.17 Å. The Co(5)-O(17) bond length is 2.13 Å. The Co(5)-O(21) bond length is 2.06 Å. The Co(5)-O(23) bond length is 1.99 Å. In the sixth Co site, Co(6) is bonded to one N(6), one O(13), one O(15), one O(18), one O(19), and one O(21) atom to form edge-sharing CoNO5 octahedra. The Co(6)-N(6) bond length is 2.20 Å. The Co(6)-O(13) bond length is 2.06 Å. The Co(6)-O(15) bond length is 1.99 Å. The Co(6)-O(18) bond length is 2.08 Å. The Co(6)-O(19) bond length is 2.17 Å. The Co(6)-O(21) bond length is 2.13 Å. There are twenty-three inequivalent C sites. In the first C site, C(1,9) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1,9)-C(2) bond length is 1.49 Å. The C(1,9)-O(1) bond length is 1.28 Å. The C(1,9)-O(2) bond length is 1.21 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1,9); one C(3); and one C(4) atom. The C(2)-C(3) bond length is 1.43 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(16), one C(2), and one O(3) atom. The C(3)-C(16) bond length is 1.38 Å. The C(3)-O(3) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(15); one C(2); and one H(1,4) atom. The C(4)-C(15) bond length is 1.38 Å. The C(4)-H(1,4) bond length is 1.14 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-O(5) bond length is 1.28 Å. The C(5)-O(6) bond length is 1.21 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 1.43 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(20), one C(6), and one O(7) atom. The C(7)-C(20) bond length is 1.38 Å. The C(7)-O(7) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(19), one C(6), and one H(2) atom. The C(8)-C(19) bond length is 1.38 Å. The C(8)-H(2) bond length is 1.14 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(1,9); one C(11); and one C(12) atom. The C(10)-C(1,9) bond length is 1.49 Å. The C(10)-C(11) bond length is 1.43 Å. The C(10)-C(12) bond length is 1.38 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(24), and one O(11) atom. The C(11)-C(24) bond length is 1.38 Å. The C(11)-O(11) bond length is 1.36 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one C(23), and one H(3) atom. The C(12)-C(23) bond length is 1.38 Å. The C(12)-H(3) bond length is 1.14 Å. In the twelfth C site, C(13) is bonded in a bent 120 degrees geometry to one C(14), one O(13), and one O(14) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(13) bond length is 1.28 Å. The C(13)-O(14) bond length is 1.21 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.43 Å. The C(14)-C(16) bond length is 1.38 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(4), and one O(15) atom. The C(15)-O(15) bond length is 1.36 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(14); one C(3); and one H(1,4) atom. The C(16)-H(1,4) bond length is 1.14 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(17), and one O(18) atom. The C(17)-C(18) bond length is 1.49 Å. The C(17)-O(17) bond length is 1.28 Å. The C(17)-O(18) bond length is 1.21 Å. In the seventeenth 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 1.43 Å. The C(18)-C(20) bond length is 1.38 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(8), and one O(19) atom. The C(19)-O(19) bond length is 1.36 Å. In the nineteenth C site, C(20) is bonded in a bent 120 degrees geometry to one C(18) and one C(7) atom. In the twentieth C site, C(21) is bonded in a 3-coordinate geometry to one C(22), one H(5), one O(21), and one O(22) atom. The C(21)-C(22) bond length is 1.49 Å. The C(21)-H(5) bond length is 1.14 Å. The C(21)-O(21) bond length is 1.28 Å. The C(21)-O(22) bond length is 1.21 Å. In the twenty-first 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 1.43 Å. The C(22)-C(24) bond length is 1.38 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(12), one C(22), and one O(23) atom. The C(23)-O(23) bond length is 1.36 Å. In the twenty-third C site, C(24) is bonded in a distorted trigonal planar geometry to one C(11), one C(22), and one H(6) atom. The C(24)-H(6) bond length is 1.14 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one Co(1) and one O(4,8,12,16,20,24) atom. The N(1)-O(4,8,12,16,20,24) bond length is 1.43 Å. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Co(2) and one O(4,8,12,16,20,24) atom. The N(2)-O(4,8,12,16,20,24) bond length is 1.43 Å. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Co(3) and one O(4,8,12,16,20,24) atom. The N(3)-O(4,8,12,16,20,24) bond length is 1.43 Å. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Co(4) and one O(4,8,12,16,20,24) atom. The N(4)-O(4,8,12,16,20,24) bond length is 1.43 Å. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Co(5) and one O(4,8,12,16,20,24) atom. The N(5)-O(4,8,12,16,20,24) bond length is 1.43 Å. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Co(6) and one O(4,8,12,16,20,24) atom. The N(6)-O(4,8,12,16,20,24) bond length is 1.43 Å. There are five inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(21) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(24) atom. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1); one Co(3); and one C(1,9) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1,9) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(2), one Co(3), and one C(3) atom. In the fourth O site, O(4,8,12,16,20,24) is bonded in a single-bond geometry to one N(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(3) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(3), and one C(7) atom. In the eighth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(2); one Co(3); and one C(1,9) atom. The O(9)-C(1,9) bond length is 1.28 Å. In the ninth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1,9) atom. The O(10)-C(1,9) bond length is 1.21 Å. In the tenth O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one C(11) atom. In the eleventh O site, O(13) is bonded in a 3-coordinate geometry to one Co(4), one Co(6), and one C(13) atom. In the twelfth O site, O(14) is bonded in a bent 120 degrees geometry to one Co(5) and one C(13) atom. In the thirteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Co(5), one Co(6), and one C(15) atom. In the fourteenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Co(4), one Co(5), and one C(17) atom. In the fifteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Co(6) and one C(17) atom. In the sixteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Co(4), one Co(6), and one C(19) atom. In the seventeenth O site, O(21) is bonded in a 3-coordinate geometry to one Co(5), one Co(6), and one C(21) atom. In the eighteenth O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(21) atom. In the nineteenth O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Co(4), one Co(5), and one C(23) atom. Linkers: 1 [O][CH]c1cc([O])c(C([O])=O)cc1[O] ,1 [O]C(=O)c1cc([O])c(C([O])[O])cc1[O] ,1 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O] ,1 [O]C(=O)c1[c]c([O])c(C([O])=O)cc1[O] ,1 [O]c1cc(C([O])[O])c([O])cc1[C]=O. Metal clusters: 6 [Co]. The MOF has largest included sphere 7.55 A, density 1.41 g/cm3, surface area 3064.73 m2/g, accessible volume 0.30 cm3/g
SOKWAS01_clean	UC6H2SO4 crystallizes in the orthorhombic P2_12_12_1 space group. U(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. The U(1)-O(1) bond length is 2.41 Å. The U(1)-O(2) bond length is 2.37 Å. The U(1)-O(3) bond length is 2.41 Å. The U(1)-O(4) bond length is 2.36 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 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 S(1) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-S(1) bond length is 1.71 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one S(1) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-S(1) bond length is 1.71 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.26 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. S(1) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(6) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 [U]. RCSR code: lvt. The MOF has largest included sphere 5.32 A, density 1.94 g/cm3, surface area 2234.54 m2/g, accessible volume 0.32 cm3/g
MALRUP_clean	FeC7H3O3 crystallizes in the trigonal P3_221 space group. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted edge-sharing FeO5 square pyramids. The Fe(1)-O(3) bond length is 2.06 Å. There is one shorter (2.10 Å) and one longer (2.22 Å) Fe(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.18 Å) Fe(1)-O(2) bond length. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2) and one O(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-O(1) bond length is 1.37 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(7) bond length is 1.48 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 0.94 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(4)-C(4) bond length is 1.47 Å. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.94 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.16 Å. The C(7)-O(3) bond length is 1.35 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(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(7) atom. Linkers: 3 [O]C(=O)c1cc(-c2ccc([O])c(C([O])=O)c2)ccc1[O]. Metal clusters: 6 [Fe]. The MOF has largest included sphere 16.92 A, density 0.68 g/cm3, surface area 3205.95 m2/g, accessible volume 1.07 cm3/g
HIYMEJ_clean	KYbC8(NO4)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(22), one O(4), and one O(5) atom. The K(1)-O(10) bond length is 3.16 Å. The K(1)-O(2) bond length is 2.64 Å. The K(1)-O(22) bond length is 2.93 Å. The K(1)-O(4) bond length is 2.63 Å. The K(1)-O(5) bond length is 3.08 Å. In the second K site, K(2) is bonded in a distorted hexagonal planar geometry to one O(1), one O(12), two equivalent O(11), and two equivalent O(3) atoms. The K(2)-O(1) bond length is 2.88 Å. The K(2)-O(12) bond length is 3.04 Å. Both K(2)-O(11) bond lengths are 2.66 Å. Both K(2)-O(3) bond lengths are 3.01 Å. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(17), one O(19), one O(20), one O(6), one O(7), and one O(9) atom. The K(3)-O(17) bond length is 2.72 Å. The K(3)-O(19) bond length is 2.90 Å. The K(3)-O(20) bond length is 3.13 Å. The K(3)-O(6) bond length is 2.62 Å. The K(3)-O(7) bond length is 3.14 Å. The K(3)-O(9) bond length is 2.90 Å. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one N(1), one O(1), one O(13), two equivalent O(20), and two equivalent O(6) atoms. The Yb(1)-N(1) bond length is 2.45 Å. The Yb(1)-O(1) bond length is 2.32 Å. The Yb(1)-O(13) bond length is 2.35 Å. Both Yb(1)-O(20) bond lengths are 2.35 Å. Both Yb(1)-O(6) bond lengths are 2.47 Å. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one N(4), one O(10), one O(11), one O(16), one O(3), one O(4), and one O(9) atom. The Yb(2)-N(4) bond length is 2.42 Å. The Yb(2)-O(10) bond length is 2.30 Å. The Yb(2)-O(11) bond length is 2.38 Å. The Yb(2)-O(16) bond length is 2.33 Å. The Yb(2)-O(3) bond length is 2.33 Å. The Yb(2)-O(4) bond length is 2.56 Å. The Yb(2)-O(9) bond length is 2.30 Å. In the third Yb site, Yb(3) is bonded in a 7-coordinate geometry to one N(2), one O(17), one O(18), one O(19), one O(2), one O(22), and one O(5) atom. The Yb(3)-N(2) bond length is 2.46 Å. The Yb(3)-O(17) bond length is 2.44 Å. The Yb(3)-O(18) bond length is 2.35 Å. The Yb(3)-O(19) bond length is 2.34 Å. The Yb(3)-O(2) bond length is 2.57 Å. The Yb(3)-O(22) bond length is 2.33 Å. The Yb(3)-O(5) bond length is 2.32 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one N(4) atom. The C(1)-C(11) bond length is 1.39 Å. The C(1)-C(15) bond length is 1.52 Å. The C(1)-N(4) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(22), one C(23), and one N(5) atom. The C(2)-C(22) bond length is 1.39 Å. The C(2)-C(23) bond length is 1.51 Å. The C(2)-N(5) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(9), and one N(5) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(9) bond length is 1.53 Å. The C(3)-N(5) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(2) atom. The C(4)-C(7) bond length is 1.52 Å. The C(4)-N(2) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(14), and one O(18) atom. The C(5)-C(22) bond length is 1.50 Å. The C(5)-O(14) bond length is 1.23 Å. The C(5)-O(18) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(12), one C(16), and one N(4) atom. The C(6)-C(12) bond length is 1.41 Å. The C(6)-C(16) bond length is 1.52 Å. The C(6)-N(4) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(22), and one O(8) atom. The C(7)-O(22) bond length is 1.28 Å. The C(7)-O(8) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(21) atom. The C(8)-O(13) bond length is 1.27 Å. The C(8)-O(21) bond length is 1.20 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(3), one O(10), and one O(5) atom. The C(9)-O(10) bond length is 1.23 Å. The C(9)-O(5) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(13), one C(18), and one N(6) atom. The C(10)-C(13) bond length is 1.37 Å. The C(10)-C(18) bond length is 1.52 Å. The C(10)-N(6) bond length is 1.33 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(1), one C(17), and one N(3) atom. The C(11)-C(17) bond length is 1.51 Å. The C(11)-N(3) bond length is 1.34 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(19), one C(6), and one N(3) atom. The C(12)-C(19) bond length is 1.51 Å. The C(12)-N(3) bond length is 1.34 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(10), one C(20), and one N(1) atom. The C(13)-C(20) bond length is 1.53 Å. The C(13)-N(1) bond length is 1.35 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(24) and one N(1) atom. The C(14)-C(24) bond length is 1.41 Å. The C(14)-N(1) bond length is 1.29 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(15), and one O(16) atom. The C(15)-O(15) bond length is 1.23 Å. The C(15)-O(16) 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(6), 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 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(11), and one O(4) atom. The C(17)-O(11) bond length is 1.25 Å. The C(17)-O(4) bond length is 1.25 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(10) and two equivalent O(3) atoms. Both C(18)-O(3) bond lengths are 1.25 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(12), one O(19), and one O(20) atom. The C(19)-O(19) bond length is 1.24 Å. The C(19)-O(20) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(12) atom. The C(20)-O(1) bond length is 1.28 Å. The C(20)-O(12) bond length is 1.24 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(24) and two equivalent O(6) atoms. The C(21)-C(24) bond length is 1.52 Å. Both C(21)-O(6) bond lengths are 1.23 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one N(2) atom. The C(22)-N(2) bond length is 1.34 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(17), and one O(2) atom. The C(23)-O(17) bond length is 1.26 Å. The C(23)-O(2) bond length is 1.24 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(14), one C(21), and one N(6) atom. The C(24)-N(6) bond length is 1.34 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Yb(1), one C(13), and one C(14) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Yb(3), one C(22), and one C(4) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Yb(2), one C(1), and one C(6) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(10) and one C(24) atom. There are twenty-two inequivalent O sites. In the first O site, O(12) is bonded in a single-bond geometry to one K(2) and one C(20) atom. In the second O site, O(13) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(8) atom. In the third O site, O(14) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(15) is bonded in a single-bond geometry to one C(15) atom. In the fifth O site, O(16) is bonded in a bent 120 degrees geometry to one Yb(2) and one C(15) atom. In the sixth O site, O(17) is bonded in a distorted single-bond geometry to one K(3), one Yb(3), and one C(23) atom. In the seventh O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Yb(3) and one C(5) atom. In the eighth O site, O(19) is bonded in a 3-coordinate geometry to one K(3), one Yb(3), and one C(19) atom. In the ninth O site, O(20) is bonded in a 2-coordinate geometry to one K(3), one Yb(1), and one C(19) atom. In the tenth O site, O(21) is bonded in a single-bond geometry to one C(8) atom. In the eleventh O site, O(22) is bonded in a distorted single-bond geometry to one K(1), one Yb(3), and one C(7) atom. In the twelfth O site, O(1) is bonded in a distorted single-bond geometry to one K(2), one Yb(1), and one C(20) atom. In the thirteenth O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Yb(3), and one C(23) atom. In the fourteenth O site, O(3) is bonded in a 2-coordinate geometry to one K(2), one Yb(2), and one C(18) atom. In the fifteenth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one Yb(2), and one C(17) atom. In the sixteenth O site, O(5) is bonded in a 1-coordinate geometry to one K(1), one Yb(3), and one C(9) atom. In the seventeenth O site, O(6) is bonded in a distorted single-bond geometry to one K(3), one Yb(1), and one C(21) atom. In the eighteenth O site, O(7) is bonded in a single-bond geometry to one K(3) and one C(16) atom. In the nineteenth O site, O(8) is bonded in a single-bond geometry to one C(7) atom. In the twentieth O site, O(9) is bonded in a distorted single-bond geometry to one K(3), one Yb(2), and one C(16) atom. In the twenty-first O site, O(10) is bonded in a 2-coordinate geometry to one K(1), one Yb(2), and one C(9) atom. In the twenty-second O site, O(11) is bonded in a distorted single-bond geometry to one K(2), one Yb(2), and one C(17) atom. Linkers: 20 [O]C(=O)c1nc(C([O])=O)c(C([O])=O)nc1C([O])=O. Metal clusters: 20 [K] ,20 [Yb]. RCSR code: kgd. The MOF has largest included sphere 4.30 A, density 2.15 g/cm3, surface area 2077.57 m2/g, accessible volume 0.14 cm3/g
TOVKEW_clean	Fe3C24H12O13(C23H18)4(C2HO)4 is Indium-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight methacrylic acid molecules, eight C23H18 clusters, and four Fe3C24H12O13 clusters. In each C23H18 cluster, there are forty-six inequivalent C sites. In the first C site, C(19) is bonded in a trigonal planar geometry to one C(13), one C(21), and one C(56) atom. The C(19)-C(13) bond length is 1.36 Å. The C(19)-C(21) bond length is 1.49 Å. The C(19)-C(56) bond length is 1.33 Å. In the second C site, C(20) is bonded in a distorted single-bond geometry to one C(31) and one H(43) atom. The C(20)-C(31) bond length is 1.34 Å. The C(20)-H(43) bond length is 0.93 Å. In the third C site, C(21) is bonded in a trigonal planar geometry to one C(19), one C(28), and one C(33) atom. The C(21)-C(28) bond length is 1.38 Å. The C(21)-C(33) bond length is 1.35 Å. In the fourth C site, C(22) is bonded in a water-like geometry to one C(17); one C(55); and two equivalent H(6,25) atoms. The C(22)-C(17) bond length is 1.55 Å. The C(22)-C(55) bond length is 1.54 Å. Both C(22)-H(6,25) bond lengths are 0.97 Å. In the fifth C site, C(24) is bonded in a distorted single-bond geometry to one C(25), one C(32), and one H(7) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(32) bond length is 1.32 Å. The C(24)-H(7) bond length is 0.93 Å. In the sixth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(11), one C(24), and one H(36) atom. The C(25)-C(11) bond length is 1.35 Å. The C(25)-H(36) bond length is 0.93 Å. In the seventh C site, C(58) is bonded in a single-bond geometry to one C(11) and one H(28) atom. The C(58)-C(11) bond length is 1.36 Å. The C(58)-H(28) bond length is 0.93 Å. In the eighth C site, C(27) is bonded in a trigonal planar geometry to one C(15), one C(35), and one C(48) atom. The C(27)-C(15) bond length is 1.54 Å. The C(27)-C(35) bond length is 1.35 Å. The C(27)-C(48) bond length is 1.38 Å. In the ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(3), one C(35), and one H(19) atom. The C(29)-C(3) bond length is 1.34 Å. The C(29)-C(35) bond length is 1.41 Å. The C(29)-H(19) bond length is 0.93 Å. In the tenth C site, C(30) is bonded in a distorted single-bond geometry to one C(43) and one H(16) atom. The C(30)-C(43) bond length is 1.38 Å. The C(30)-H(16) bond length is 0.93 Å. In the eleventh C site, C(31) is bonded in a trigonal planar geometry to one C(10), one C(20), and one C(34) atom. The C(31)-C(10) bond length is 1.36 Å. The C(31)-C(34) bond length is 1.49 Å. In the twelfth C site, C(34) is bonded to one C(31), one C(42), one C(51), and one C(59) atom to form corner-sharing CC4 tetrahedra. The C(34)-C(42) bond length is 1.54 Å. The C(34)-C(51) bond length is 1.54 Å. The C(34)-C(59) bond length is 1.56 Å. In the thirteenth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(18), one C(2), and one H(13) atom. The C(60)-C(18) bond length is 1.42 Å. The C(60)-C(2) bond length is 1.26 Å. The C(60)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one H(11) atom. The C(35)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(37) is bonded in a distorted single-bond geometry to one C(5) and one H(32,38) atom. The C(37)-C(5) bond length is 1.37 Å. The C(37)-H(32,38) bond length is 0.93 Å. In the sixteenth C site, C(36) is bonded in a trigonal planar geometry to one C(3), one C(47), and one C(49) atom. The C(36)-C(3) bond length is 1.46 Å. The C(36)-C(47) bond length is 1.35 Å. The C(36)-C(49) bond length is 1.37 Å. In the seventeenth C site, C(42) is bonded in a water-like geometry to one C(34); one C(55); and two equivalent H(10,42) atoms. The C(42)-C(55) bond length is 1.54 Å. Both C(42)-H(10,42) bond lengths are 0.97 Å. In the eighteenth C site, C(43) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(30) atom. The C(43)-C(11) bond length is 1.49 Å. The C(43)-C(12) bond length is 1.39 Å. In the nineteenth C site, C(45) is bonded in a water-like geometry to one C(15), one C(55), one H(21), and one H(35) atom. The C(45)-C(15) bond length is 1.52 Å. The C(45)-C(55) bond length is 1.54 Å. The C(45)-H(21) bond length is 0.97 Å. The C(45)-H(35) bond length is 0.97 Å. In the twentieth C site, C(47) is bonded in a distorted single-bond geometry to one C(36) and one H(30) atom. The C(47)-H(30) bond length is 0.93 Å. In the twenty-first C site, C(48) is bonded in a distorted single-bond geometry to one C(27) and one H(29) atom. The C(48)-H(29) bond length is 0.93 Å. In the twenty-second C site, C(49) is bonded in a distorted single-bond geometry to one C(36) and one H(12) atom. The C(49)-H(12) bond length is 0.93 Å. In the twenty-third C site, C(51) is bonded in a water-like geometry to one C(15); one C(34); and two equivalent H(9,23) atoms. The C(51)-C(15) bond length is 1.54 Å. Both C(51)-H(9,23) bond lengths are 0.97 Å. In the twenty-fourth C site, C(50) is bonded in a water-like geometry to one C(15); one C(17); and two equivalent H(18,26) atoms. The C(50)-C(15) bond length is 1.55 Å. The C(50)-C(17) bond length is 1.53 Å. Both C(50)-H(18,26) bond lengths are 0.97 Å. In the twenty-fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(21) and one H(40) atom. The C(28)-H(40) bond length is 0.93 Å. In the twenty-sixth C site, C(59) is bonded in a water-like geometry to one C(17); one C(34); and two equivalent H(34,39) atoms. The C(59)-C(17) bond length is 1.53 Å. Both C(59)-H(34,39) bond lengths are 0.97 Å. In the twenty-seventh C site, C(62) is bonded in a distorted single-bond geometry to one C(1) and one H(27) atom. The C(62)-C(1) bond length is 1.37 Å. The C(62)-H(27) bond length is 0.93 Å. In the twenty-eighth C site, C(32) is bonded in a trigonal planar geometry to one C(14), one C(24), and one C(55) atom. The C(32)-C(14) bond length is 1.39 Å. The C(32)-C(55) bond length is 1.50 Å. In the twenty-ninth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(10), one C(21), and one H(14) atom. The C(33)-C(10) bond length is 1.39 Å. The C(33)-H(14) bond length is 0.93 Å. In the thirtieth C site, C(2) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(60) atom. The C(2)-C(5) bond length is 1.49 Å. The C(2)-C(6) bond length is 1.34 Å. In the thirty-first C site, C(3) is bonded in a trigonal planar geometry to one C(29), one C(36), and one C(9) atom. The C(3)-C(9) bond length is 1.38 Å. In the thirty-second C site, C(55) is bonded to one C(22), one C(32), one C(42), and one C(45) atom to form corner-sharing CC4 tetrahedra. In the thirty-third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(32,38) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(32,38) bond length is 0.93 Å. In the thirty-fourth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(37), and one C(4) atom. In the thirty-fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(41) atom. The C(6)-H(41) bond length is 0.93 Å. In the thirty-sixth C site, C(1) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(62) atom. The C(1)-C(17) bond length is 1.52 Å. The C(1)-C(18) bond length is 1.26 Å. In the thirty-seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(3) and one H(17) atom. The C(9)-H(17) bond length is 0.93 Å. In the thirty-eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(31), one C(33), and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the thirty-ninth C site, C(11) is bonded in a trigonal planar geometry to one C(25), one C(43), and one C(58) atom. In the fortieth C site, C(12) is bonded in a single-bond geometry to one C(43) and one H(33) atom. The C(12)-H(33) bond length is 0.93 Å. In the forty-first C site, C(13) is bonded in a distorted single-bond geometry to one C(19) and one H(44) atom. The C(13)-H(44) bond length is 0.93 Å. In the forty-second C site, C(14) is bonded in a distorted single-bond geometry to one C(32) and one H(15) atom. The C(14)-H(15) bond length is 0.93 Å. In the forty-third C site, C(15) is bonded to one C(27), one C(45), one C(50), and one C(51) atom to form corner-sharing CC4 tetrahedra. In the forty-fourth C site, C(56) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(56)-H(8) bond length is 0.93 Å. In the forty-fifth C site, C(17) is bonded to one C(1), one C(22), one C(50), and one C(59) atom to form corner-sharing CC4 tetrahedra. In the forty-sixth C site, C(18) is bonded in a 1-coordinate geometry to one C(1), one C(60), and one H(2) atom. The C(18)-H(2) bond length is 0.93 Å. There are thirty inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(18) atom. In the second H site, H(6,25) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(24) 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(10,42) is bonded in a single-bond geometry to one C(42) atom. In the sixth H site, H(9,23) is bonded in a single-bond geometry to one C(51) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(60) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(33) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(44) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(18,26) is bonded in a single-bond geometry to one C(50) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(45) atom. In the sixteenth H site, H(27) is bonded in a single-bond geometry to one C(62) atom. In the seventeenth H site, H(28) is bonded in a single-bond geometry to one C(58) atom. In the eighteenth H site, H(29) is bonded in a single-bond geometry to one C(48) atom. In the nineteenth H site, H(30) is bonded in a single-bond geometry to one C(47) atom. In the twentieth H site, H(32,38) is bonded in a single-bond geometry to one C(4) atom. In the twenty-first H site, H(33) is bonded in a single-bond geometry to one C(12) atom. In the twenty-second H site, H(34,39) is bonded in a single-bond geometry to one C(59) atom. In the twenty-third H site, H(35) is bonded in a single-bond geometry to one C(45) atom. In the twenty-fourth H site, H(36) is bonded in a single-bond geometry to one C(25) atom. In the twenty-fifth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the twenty-sixth H site, H(12) is bonded in a single-bond geometry to one C(49) atom. In the twenty-seventh H site, H(8) is bonded in a single-bond geometry to one C(56) atom. In the twenty-eighth H site, H(40) is bonded in a single-bond geometry to one C(28) atom. In the twenty-ninth H site, H(43) is bonded in a single-bond geometry to one C(20) atom. In the thirtieth H site, H(41) is bonded in a single-bond geometry to one C(6) atom. In each Fe3C24H12O13 cluster, there are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing FeO5 square pyramids. The Fe(1)-O(6) bond length is 1.91 Å. Both Fe(1)-O(5) bond lengths are 2.01 Å. Both Fe(1)-O(7) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(6), two equivalent O(8), and two equivalent O(9) atoms to form corner-sharing FeO5 square pyramids. The Fe(2)-O(6) bond length is 1.91 Å. Both Fe(2)-O(8) bond lengths are 2.01 Å. Both Fe(2)-O(9) bond lengths are 1.98 Å. In the third Fe site, Fe(3) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO5 square pyramids. The Fe(3)-O(6) bond length is 1.93 Å. Both Fe(3)-O(3) bond lengths are 2.04 Å. Both Fe(3)-O(4) bond lengths are 2.02 Å. There are twelve inequivalent C sites. In the first C site, C(57) is bonded in a distorted single-bond geometry to one C(41) and one H(22) atom. The C(57)-C(41) bond length is 1.35 Å. The C(57)-H(22) bond length is 0.93 Å. In the second C site, C(23) is bonded in a distorted single-bond geometry to one C(41) and one H(37) atom. The C(23)-C(41) bond length is 1.36 Å. The C(23)-H(37) bond length is 0.93 Å. In the third C site, C(61) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(8) atom. The C(61)-C(8) bond length is 1.50 Å. The C(61)-O(5) bond length is 1.24 Å. The C(61)-O(8) bond length is 1.23 Å. In the fourth C site, C(39) is bonded in a bent 120 degrees geometry to one C(41), one O(4), and one O(7) atom. The C(39)-C(41) bond length is 1.50 Å. The C(39)-O(4) bond length is 1.22 Å. The C(39)-O(7) bond length is 1.26 Å. In the fifth C site, C(40) is bonded in a bent 120 degrees geometry to one C(52), one O(3), and one O(9) atom. The C(40)-C(52) bond length is 1.48 Å. The C(40)-O(3) bond length is 1.25 Å. The C(40)-O(9) bond length is 1.25 Å. In the sixth C site, C(41) is bonded in a trigonal planar geometry to one C(23), one C(39), and one C(57) atom. In the seventh C site, C(44) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(44)-C(8) bond length is 1.34 Å. The C(44)-H(3) bond length is 0.93 Å. In the eighth C site, C(52) is bonded in a trigonal planar geometry to one C(16), one C(40), and one C(53) atom. The C(52)-C(16) bond length is 1.38 Å. The C(52)-C(53) bond length is 1.39 Å. In the ninth C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(20) atom. The C(53)-H(20) bond length is 0.93 Å. In the tenth C site, C(54) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. The C(54)-C(8) bond length is 1.33 Å. The C(54)-H(1) bond length is 0.93 Å. In the eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(44), one C(54), and one C(61) atom. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(52) and one H(31) atom. The C(16)-H(31) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(54) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(44) atom. In the third H site, H(20) is bonded in a single-bond geometry to one C(53) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(57) atom. In the fifth H site, H(31) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(37) is bonded in a single-bond geometry to one C(23) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(40) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(39) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(61) atom. In the fourth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(39) atom. In the sixth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(61) atom. In the seventh O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(40) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc([C@]34C[C@]5(c6ccc(-c7ccc(C([O])=O)cc7)cc6)C[C@](c6ccc(-c7ccc(C([O])=O)cc7)cc6)(C3)C[C@](c3ccc(-c6ccc(C([O])=O)cc6)cc3)(C4)C5)cc2)cc1. Metal clusters: 4 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. The MOF has largest included sphere 13.15 A, density 0.57 g/cm3, surface area 4906.12 m2/g, accessible volume 1.29 cm3/g
RUHFOR_clean	PrCu3(CO2)9 crystallizes in the cubic P2_13 space group. Pr(1) is bonded in a distorted q6 geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. All Pr(1)-O(2) bond lengths are 2.63 Å. All Pr(1)-O(3) bond lengths are 2.58 Å. All Pr(1)-O(4) bond lengths are 2.54 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(1) atoms. The Cu(1)-O(5) bond length is 1.98 Å. The Cu(1)-O(6) bond length is 1.96 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Cu(1)-O(1) 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 C(2), one C(3), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-C(3) bond length is 1.65 Å. The C(1)-O(1) bond length is 1.40 Å. The C(1)-O(2) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one O(4), and one O(5) atom. The C(2)-O(4) bond length is 1.28 Å. The C(2)-O(5) bond length is 1.22 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one O(3), and one O(6) atom. The C(3)-O(3) bond length is 1.32 Å. The C(3)-O(6) bond length is 1.20 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pr(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Pr(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cu(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cu(1) and one C(3) atom. Linkers: 12 [O]C(=O)C([O])([O])C([O])=O. Metal clusters: 4 [Pr] ,12 [Cu]. The MOF has largest included sphere 10.01 A, density 0.89 g/cm3, surface area 2462.65 m2/g, accessible volume 0.90 cm3/g
FAPXEC_clean	VC8H4O5 crystallizes in the tetragonal I4_122 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 58°. Both V(1)-O(1) bond lengths are 1.95 Å. Both V(1)-O(2) bond lengths are 2.06 Å. Both V(1)-O(3) bond lengths are 2.04 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.40 Å. The C(4)-H(3) bond length is 1.04 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.52 Å. Both C(5)-C(3) bond lengths are 1.40 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.45 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 fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. In the fifth 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)-H(1) bond length is 1.04 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 1.08 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent V(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [V]. The MOF has largest included sphere 7.24 A, density 1.11 g/cm3, surface area 3464.22 m2/g, accessible volume 0.49 cm3/g
LUJBAV_clean	Co3C36N2H18O15(CH)6(C3H2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules; four 2,3-dimethyl-1,3-butadiene molecules; and two Co3C36N2H18O15 clusters. In each Co3C36N2H18O15 cluster, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(13), one O(15), one O(7), and one O(8) atom to form corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.10 Å. The Co(1)-O(13) bond length is 2.09 Å. The Co(1)-O(15) bond length is 2.10 Å. The Co(1)-O(7) bond length is 2.15 Å. The Co(1)-O(8) bond length is 2.11 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to one N(1), one N(2), one O(10), one O(5), one O(6), and one O(9) atom. The Co(2)-N(1) bond length is 2.15 Å. The Co(2)-N(2) bond length is 2.13 Å. The Co(2)-O(10) bond length is 2.09 Å. The Co(2)-O(5) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.06 Å. The Co(2)-O(9) bond length is 2.05 Å. In the third Co site, Co(3) is bonded to one O(11), one O(14), one O(15), one O(2), and one O(4) atom to form corner-sharing CoO5 square pyramids. The Co(3)-O(11) bond length is 2.03 Å. The Co(3)-O(14) bond length is 2.01 Å. The Co(3)-O(15) bond length is 2.20 Å. The Co(3)-O(2) bond length is 2.02 Å. The Co(3)-O(4) bond length is 2.07 Å. There are thirty-six inequivalent C sites. In the first C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-H(5) bond length is 0.93 Å. In the second C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(6)-C(3) bond length is 1.41 Å. The C(6)-C(9) bond length is 1.41 Å. In the third C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(8)-C(9) bond length is 1.42 Å. The C(8)-H(7) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. In the fifth 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. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(2) and one O(3) atom. The C(11)-C(2) bond length is 1.42 Å. The C(11)-O(3) bond length is 1.39 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one O(3) atom. The C(12)-O(3) bond length is 1.37 Å. In the eighth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(9) bond length is 0.93 Å. In the ninth 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 1.40 Å. The C(14)-C(18) bond length is 1.51 Å. In the tenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(19) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(19) bond length is 1.48 Å. In the eleventh C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(6), and one O(7) atom. The C(18)-O(6) bond length is 1.26 Å. The C(18)-O(7) bond length is 1.25 Å. In the twelfth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(8), and one O(9) atom. The C(20)-C(21) bond length is 1.51 Å. The C(20)-O(8) bond length is 1.25 Å. The C(20)-O(9) bond length is 1.26 Å. In the thirteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(14) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(14) bond length is 0.93 Å. In the fourteenth C site, C(26) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(27) atom. The C(26)-C(21) bond length is 1.39 Å. The C(26)-C(27) bond length is 1.50 Å. In the fifteenth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(42) atom. The C(29)-C(28) bond length is 1.41 Å. The C(29)-C(30) bond length is 1.37 Å. The C(29)-C(42) bond length is 1.51 Å. In the sixteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(15) atom. The C(30)-C(31) bond length is 1.42 Å. The C(30)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.42 Å. The C(31)-C(36) bond length is 1.40 Å. In the eighteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(36) and one H(19) atom. The C(35)-C(36) bond length is 1.42 Å. The C(35)-H(19) bond length is 0.93 Å. In the nineteenth C site, C(36) is bonded in a trigonal planar geometry to one C(31), one C(35), and one C(37) atom. The C(36)-C(37) bond length is 1.41 Å. In the twentieth C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(20) atom. The C(37)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(21) atom. The C(38)-N(1) bond length is 1.33 Å. The C(38)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(13), and one O(14) atom. The C(42)-O(13) bond length is 1.23 Å. The C(42)-O(14) bond length is 1.26 Å. In the twenty-third C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(25) atom. The C(45)-N(2) bond length is 1.35 Å. The C(45)-H(25) bond length is 0.93 Å. In the twenty-fourth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(26) atom. The C(46)-N(2) bond length is 1.31 Å. The C(46)-H(26) bond length is 0.93 Å. In the twenty-fifth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(16)-H(10) bond length is 0.93 Å. In the twenty-sixth 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 twenty-seventh C site, C(19) is bonded in a bent 120 degrees geometry to one C(15), one O(4), and one O(5) atom. The C(19)-O(4) bond length is 1.25 Å. The C(19)-O(5) bond length is 1.26 Å. In the twenty-eighth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.39 Å. In the twenty-ninth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. In the thirtieth C site, C(23) is bonded in a distorted single-bond geometry to one O(12) atom. The C(23)-O(12) bond length is 1.38 Å. In the thirty-first C site, C(27) is bonded in a bent 120 degrees geometry to one C(26), one O(10), and one O(11) atom. The C(27)-O(10) bond length is 1.25 Å. The C(27)-O(11) bond length is 1.24 Å. In the thirty-second C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one O(12) atom. The C(28)-O(12) bond length is 1.38 Å. In the thirty-third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the thirty-fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(3) atom. The C(2)-C(3) bond length is 1.37 Å. In the thirty-fifth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(3) atom. The C(3)-H(3) bond length is 0.93 Å. In the thirty-sixth 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 1.32 Å. The C(4)-H(4) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(38), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(45), and one C(46) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(15) atom. The H(1)-O(15) bond length is 0.88 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(15) atom. The H(2)-O(15) bond length is 0.78 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) 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(16) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(37) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(38) atom. In the seventeenth H site, H(25) is bonded in a single-bond geometry to one C(45) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(46) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(19) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(18) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(18) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Co(1) and one C(20) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(2) and one C(20) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(27) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(27) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one C(23) and one C(28) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(42) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one C(42) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Co(1), one Co(3), one H(1), and one H(2) atom. Linkers: 4 c1cc(-c2ccncc2)ccn1 ,8 [O]C(=O)c1cc2ccccc2cc1Oc1ccc(C([O])=O)c(C([O])=O)c1. Metal clusters: 2 O.O.[C]1O[Co]23O[C]O[Co]4(O1)O[C]O[Co]1(O[C]O2)O[C]O[Co]25O[C]O[Co](O[C]O2)(O[C]O1)O[C]O[Co](O[C]O3)(O[C]O4)O[C]O5. The MOF has largest included sphere 4.99 A, density 1.47 g/cm3, surface area 3960.67 m2/g, accessible volume 0.18 cm3/g
OHAKEO_clean	C16H10CdN4O4(CH)4 is Indium-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and four C16H10CdN4O4 clusters. In each C16H10CdN4O4 cluster, Cd(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.26 Å. The Cd(1)-N(3) bond length is 2.25 Å. The Cd(1)-O(1) bond length is 2.33 Å. The Cd(1)-O(2) bond length is 2.36 Å. The Cd(1)-O(3) bond length is 2.34 Å. The Cd(1)-O(4) bond length is 2.35 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.39 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(2), and one H(2) atom. The C(2)-N(2) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.31 Å. The C(3)-N(2) bond length is 1.36 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 N(2) atom. The C(4)-N(2) bond length is 1.42 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(5) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-C(8) bond length is 1.40 Å. In the seventh C site, C(8) is bonded in a single-bond geometry to one C(7) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.28 Å. The C(10)-O(2) bond length is 1.26 Å. In the ninth C site, C(11) is bonded in a 2-coordinate geometry to one C(12), one N(3), and one H(8) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(3) bond length is 1.40 Å. The C(11)-H(8) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one H(9) atom. The C(12)-N(4) bond length is 1.40 Å. The C(12)-H(9) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(10) atom. The C(13)-N(3) bond length is 1.31 Å. The C(13)-N(4) bond length is 1.36 Å. The C(13)-H(10) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one N(4) atom. The C(14)-N(4) bond length is 1.42 Å. In the thirteenth C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(12) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(20) bond length is 1.51 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(13) atom. The C(18)-H(13) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.27 Å. The C(20)-O(4) bond length is 1.27 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(3) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cd(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 C(12), one C(13), and one C(14) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) 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) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(10) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(20) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cd(1) and one C(20) 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]=[N].[CH]N([Cd])[C]/C=N/C(=[CH])/[C]=C\[C]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=[C]/[C]=O.[C]=N[Cd].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][CH].[C][C][C].[C][C][N][C].[C][N].[Cd].[Cd].[Cd].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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][C]/C=N/[Cd][N].[N][C][CH][N].[N][Cd].[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 ,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]=[N].[CH]N([CH][C][N])[Cd][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=N[Cd].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][C].[C][C].[C][C].[C][C].[C][C]/[C]=C(\[C])[N][C].[C][C][C].[C][N].[Cd].[Cd].[Cd].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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][C][N].[N][Cd].[N][Cd][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 ,1 [CH]/C=[C]/N1[CH]N([Cd]23(N4[CH]N(c5ccc(C([O])=O)cc5)C=C4)(O[C](c4ccc(-n5ccnc5)cc4)O2)OC(=[C]C=[CH])O3)C=C1 ,1 [CH][C]=C1O[Cd]2(N3[CH]N(/C([CH])=C/[CH])C=C3)(N3[CH]N(c4ccc(C([O])=O)cc4)C=C3)(O[C](c3ccc(-n4ccnc4)cc3)O2)O1. Metal clusters: 1 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 5.92 A, density 1.15 g/cm3, surface area 4497.41 m2/g, accessible volume 0.48 cm3/g
WIHTAK_clean	GdH4(CO2)4 crystallizes in the orthorhombic C222_1 space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Gd(1)-O(1) bond lengths are 2.32 Å. Both Gd(1)-O(2) bond lengths are 2.43 Å. Both Gd(1)-O(3) bond lengths are 2.44 Å. Both Gd(1)-O(4) bond lengths are 2.38 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(4) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(4) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(3) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(3) bond lengths are 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3) and two equivalent O(1) atoms. The C(3)-H(3) bond length is 0.92 Å. Both C(3)-O(1) bond lengths are 1.24 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. Linkers: 14 [O]C=O. Metal clusters: 4 [Gd]. The MOF has largest included sphere 3.99 A, density 2.12 g/cm3, surface area 2608.61 m2/g, accessible volume 0.17 cm3/g
WAVQER_clean	SmIn3C27H9O22 crystallizes in the cubic P2_13 space group. Sm(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(7) atoms. All Sm(1)-O(1) bond lengths are 2.51 Å. All Sm(1)-O(7) bond lengths are 2.47 Å. In(1) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(1) atoms to form edge-sharing InO6 octahedra. The In(1)-O(2) bond length is 2.11 Å. The In(1)-O(3) bond length is 2.12 Å. The In(1)-O(6) bond length is 2.12 Å. The In(1)-O(8) bond length is 2.25 Å. There is one shorter (2.16 Å) and one longer (2.21 Å) In(1)-O(1) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(6) atoms. The C(1)-C(4) bond length is 1.53 Å. There is one shorter (1.40 Å) and one longer (1.41 Å) C(1)-C(6) bond length. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(2)-C(5) bond length is 1.51 Å. There is one shorter (1.38 Å) and one longer (1.40 Å) C(2)-C(3) bond length. In the third C site, C(3) is bonded in a distorted single-bond geometry to two equivalent 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 bent 120 degrees geometry to one C(1), one O(6), and one O(7) atom. The C(4)-O(6) bond length is 1.27 Å. The C(4)-O(7) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(5) atom. The C(5)-O(2) bond length is 1.27 Å. The C(5)-O(5) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to two equivalent C(1) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(7)-C(9) bond length is 1.50 Å. The C(7)-O(3) bond length is 1.28 Å. The C(7)-O(4) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to two equivalent C(9) and one H(3) atom. There is one shorter (1.38 Å) and one longer (1.41 Å) C(8)-C(9) bond length. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(8) atoms. 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(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Sm(1) and two equivalent In(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one In(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one In(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one In(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to three equivalent In(1) atoms. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [O].[O][Sm]([O])([O])(O[C]O[In](O[C]=O)O[C]=O)(O[C]O[In](O[C]=O)O[C]=O)O[C]O[In](O[C]=O)O[C]=O. The MOF has largest included sphere 4.81 A, density 1.63 g/cm3, surface area 2769.22 m2/g, accessible volume 0.25 cm3/g
MECVUM_clean	Mn2Ga(PO4)4 crystallizes in the cubic I-43m space group. Mn(1) is bonded to four equivalent O(1) atoms to form MnO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Mn(1)-O(1) bond lengths are 1.88 Å. Ga(1) is bonded to four equivalent O(3) atoms to form GaO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Ga(1)-O(3) bond lengths are 1.85 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra and corners with two equivalent Mn(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(1) bond lengths are 1.53 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 12 [Mn] ,6 [Ga]. The MOF has largest included sphere 10.76 A, density 1.15 g/cm3, surface area 2906.37 m2/g, accessible volume 0.60 cm3/g
DEPJIR01_clean	ZnH3(CO2)3 crystallizes in the orthorhombic Pnna space group. Zn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 2.10 Å. Both Zn(1)-O(2) bond lengths are 2.07 Å. Both Zn(1)-O(3) bond lengths are 2.12 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(3) atoms. The C(2)-H(2) bond length is 1.03 Å. Both C(2)-O(3) bond lengths are 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(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 12 [O]C=O. Metal clusters: 4 [Zn]. The MOF has largest included sphere 3.87 A, density 1.59 g/cm3, surface area 3788.66 m2/g, accessible volume 0.23 cm3/g
AVESUR_clean	Cd2C23H9O10 crystallizes in the orthorhombic Pccn space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(7), and one O(9) atom. The Cd(1)-O(1) bond length is 2.32 Å. The Cd(1)-O(4) bond length is 2.33 Å. The Cd(1)-O(7) bond length is 2.27 Å. The Cd(1)-O(9) bond length is 2.32 Å. In the second Cd site, Cd(2) is bonded in a distorted square pyramidal geometry to one O(1), one O(10), one O(5), one O(6), and one O(8) atom. The Cd(2)-O(1) bond length is 2.39 Å. The Cd(2)-O(10) bond length is 2.19 Å. The Cd(2)-O(5) bond length is 2.30 Å. The Cd(2)-O(6) bond length is 2.36 Å. The Cd(2)-O(8) bond length is 2.15 Å. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(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 1.28 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(14), one C(3), and one C(5) atom. The C(4)-C(14) bond length is 1.50 Å. The C(4)-C(5) bond length is 1.38 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 1.38 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(22), one C(5), and one C(7) atom. The C(6)-C(22) bond length is 1.47 Å. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(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(10), one O(3), and one O(4) atom. The C(8)-C(10) bond length is 1.50 Å. The C(8)-O(3) bond length is 1.23 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(12), one O(5), and one O(6) atom. The C(9)-C(12) bond length is 1.47 Å. The C(9)-O(5) bond length is 1.23 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(8) atom. The C(10)-C(11) bond length is 1.36 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 1.42 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(9) atom. The C(12)-C(13) bond length is 1.35 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 0.93 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(4) atom. The C(14)-C(15) bond length is 1.40 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 bent 120 degrees geometry to one C(18), one O(7), and one O(8) atom. The C(16)-C(18) bond length is 1.51 Å. The C(16)-O(7) bond length is 1.23 Å. The C(16)-O(8) bond length is 1.30 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(20), one O(10), and one O(9) atom. The C(17)-C(20) bond length is 1.50 Å. The C(17)-O(10) bond length is 1.25 Å. The C(17)-O(9) bond length is 1.25 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(16), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.35 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 1.39 Å. The C(19)-H(7) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(20)-C(21) bond length is 1.38 Å. In the twenty-first C site, C(21) is bonded in a 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 0.93 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(6) atom. The C(22)-C(23) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(18), one C(22), and one H(9) atom. The C(23)-H(9) bond length is 0.93 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(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(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 ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(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(8) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Cd(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(17) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(-c3cc(C([O])=O)cc(C([O])=O)c3)c2)c1. Metal clusters: 8 [C]1O[Cd]2(O1)O[C]O[Cd]13(O[C]O2)(O[C]O1)O[C]O3. The MOF has largest included sphere 6.34 A, density 1.18 g/cm3, surface area 3294.65 m2/g, accessible volume 0.57 cm3/g
BOPHEV_clean	CdH8(C5O2)4(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a CdH8(C5O2)4 framework. In the CdH8(C5O2)4 framework, Cd(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom. The Cd(1)-O(1) bond length is 2.38 Å. The Cd(1)-O(2) bond length is 2.34 Å. The Cd(1)-O(4) bond length is 2.24 Å. The Cd(1)-O(5) bond length is 2.45 Å. The Cd(1)-O(6) bond length is 2.38 Å. The Cd(1)-O(7) bond length is 2.28 Å. There are twenty 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 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.40 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 1.49 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(8) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(9) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(8), and one C(9) atom. The C(10)-C(11) bond length is 1.50 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(11)-O(3) bond length is 1.25 Å. The C(11)-O(4) bond length is 1.28 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(17) bond length is 1.39 Å. The C(12)-C(19) bond length is 1.51 Å. In the twelfth C site, C(13) is bonded in a single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.49 Å. In the fourteenth 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 0.93 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(20), and one C(21) atom. The C(18)-C(20) bond length is 1.39 Å. The C(18)-C(21) bond length is 1.40 Å. In the seventeenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(19)-O(5) bond length is 1.23 Å. The C(19)-O(6) bond length is 1.27 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(22) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-C(22) bond length is 1.54 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(20), 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 1.25 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(19) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(22) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(22) atom. Linkers: 5 [O]C(=O)c1cccc(-c2cc(C([O])=O)c(-c3cccc(C([O])=O)c3)cc2C([O])=O)c1 ,4 [O]C(=O)c1cccc(-c2cc(C([O])=O)c(-c3c[c][c]cc3)cc2C([O])=O)c1. Metal clusters: 4 O=[C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 4.28 A, density 1.35 g/cm3, surface area 4173.61 m2/g, accessible volume 0.35 cm3/g
FAFQEJ01_clean	(Er2C3H2O8)2(CH2)6(CNH4)3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, twelve methylammonium molecules, and four Er2C3H2O8 clusters. In each Er2C3H2O8 cluster, there are four inequivalent Er sites. In the first Er site, Er(1) is bonded to one O(1), one O(16), one O(2), one O(4), one O(7), and one O(9) atom to form distorted edge-sharing ErO6 pentagonal pyramids. The Er(1)-O(1) bond length is 2.35 Å. The Er(1)-O(16) bond length is 2.33 Å. The Er(1)-O(2) bond length is 2.38 Å. The Er(1)-O(4) bond length is 2.30 Å. The Er(1)-O(7) bond length is 2.29 Å. The Er(1)-O(9) bond length is 2.35 Å. In the second Er site, Er(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(6) atom to form distorted edge-sharing ErO6 pentagonal pyramids. The Er(2)-O(10) bond length is 2.31 Å. The Er(2)-O(11) bond length is 2.30 Å. The Er(2)-O(2) bond length is 2.39 Å. The Er(2)-O(3) bond length is 2.38 Å. The Er(2)-O(4) bond length is 2.31 Å. The Er(2)-O(6) bond length is 2.32 Å. In the third Er site, Er(3) is bonded to one O(1), one O(13), one O(2), one O(3), one O(5), and one O(8) atom to form distorted edge-sharing ErO6 pentagonal pyramids. The Er(3)-O(1) bond length is 2.31 Å. The Er(3)-O(13) bond length is 2.31 Å. The Er(3)-O(2) bond length is 2.31 Å. The Er(3)-O(3) bond length is 2.32 Å. The Er(3)-O(5) bond length is 2.30 Å. The Er(3)-O(8) bond length is 2.32 Å. In the fourth Er site, Er(4) is bonded to one O(1), one O(12), one O(14), one O(15), one O(3), and one O(4) atom to form distorted edge-sharing ErO6 pentagonal pyramids. The Er(4)-O(1) bond length is 2.36 Å. The Er(4)-O(12) bond length is 2.31 Å. The Er(4)-O(14) bond length is 2.29 Å. The Er(4)-O(15) bond length is 2.33 Å. The Er(4)-O(3) bond length is 2.33 Å. The Er(4)-O(4) bond length is 2.33 Å. There are six inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(5)-O(7) bond length is 1.22 Å. The C(5)-O(8) bond length is 1.25 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(6)-O(10) bond length is 1.23 Å. The C(6)-O(9) bond length is 1.25 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(1)-O(5) bond length is 1.23 Å. The C(1)-O(6) bond length is 1.27 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(10)-O(11) bond length is 1.24 Å. The C(10)-O(12) bond length is 1.26 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(11)-O(13) bond length is 1.25 Å. The C(11)-O(14) bond length is 1.26 Å. In the sixth C site, C(15) is bonded in a distorted trigonal planar geometry to one O(15) and one O(16) atom. The C(15)-O(15) bond length is 1.25 Å. The C(15)-O(16) bond length is 1.28 Å. There are four 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 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 1.00 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. The H(3)-O(3) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. The H(4)-O(4) bond length is 1.00 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Er(1), one Er(3), one Er(4), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Er(1), one Er(2), one Er(3), and one H(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Er(2), one Er(3), one Er(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Er(1), one Er(2), one Er(4), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Er(3) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Er(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Er(3) and one C(5) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Er(1) and one C(6) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Er(2) and one C(6) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Er(2) and one C(10) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Er(4) and one C(10) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Er(3) and one C(11) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Er(4) and one C(11) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Er(4) and one C(15) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Er(1) and one C(15) atom. Linkers: 12 [O]C(=O)CC[C@@H](C(=O)[O])[NH3]. Metal clusters: 4 O[Er]12O[C]O[Er]3O[C]O[Er](O[C]O1)O[C]O[Er](O)(O)(O)(O[C]O3)O[C]O2. RCSR code: acs. The MOF has largest included sphere 6.37 A, density 1.46 g/cm3, surface area 2504.14 m2/g, accessible volume 0.41 cm3/g
HEBKEG_clean	CdC9N2H11O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. 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 Cl(1) atom. The Cd(1)-N(1) bond length is 2.28 Å. The Cd(1)-N(2) bond length is 2.36 Å. The Cd(1)-O(1) bond length is 2.45 Å. The Cd(1)-O(2) bond length is 2.51 Å. The Cd(1)-O(3) bond length is 2.29 Å. The Cd(1)-Cl(1) bond length is 2.47 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(2)-C(5) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.50 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(1), one N(1), and one H(2) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(2), one C(4), and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(2); one N(2); and two equivalent H(6,7) atoms. The C(6)-N(2) bond length is 1.48 Å. Both C(6)-H(6,7) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a 2-coordinate geometry to one N(2) and one H(8) atom. The C(7)-N(2) bond length is 1.48 Å. The C(7)-H(8) bond length is 0.98 Å. In the eighth C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(9,10) and one O(2) atom. Both C(8)-H(9,10) bond lengths are 0.97 Å. The C(8)-O(2) bond length is 1.43 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The C(9)-O(1) bond length is 1.26 Å. The C(9)-O(3) bond length is 1.25 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(3), and one C(4) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Cd(1), one C(6), one C(7), and one H(5) atom. The N(2)-H(5) bond length is 0.91 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(2) 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(7) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one O(2) atom. The H(11)-O(2) bond length is 0.80 Å. There are three 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(9) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1), one C(8), and one H(11) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(9) atom. Cl(1) is bonded in a single-bond geometry to one Cd(1) atom. Linkers: 4 [O]C(=O)[C@@H](CO)NCc1ccncc1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.18 A, density 1.57 g/cm3, surface area 3699.47 m2/g, accessible volume 0.25 cm3/g
SAKDAM_clean	EuC6NH2O4CH crystallizes in the cubic Pa-3 space group. The structure consists of twenty-four 02329_fluka molecules inside a EuC6NH2O4 framework. In the EuC6NH2O4 framework, Eu(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 Eu(1)-N(1) bond length is 2.53 Å. The Eu(1)-O(1) bond length is 2.39 Å. The Eu(1)-O(2) bond length is 2.39 Å. The Eu(1)-O(3) bond length is 2.49 Å. The Eu(1)-O(4) bond length is 2.50 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(3) atom. The C(1)-C(4) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(3) 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(3), one O(2), and one O(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(2) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one N(1) atom. The C(3)-C(5) bond length is 1.37 Å. The C(3)-N(1) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one N(1) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Eu(1), one C(3), and one C(4) atom. 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 four 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Eu(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 one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(2) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 24 [Eu]. The MOF has largest included sphere 5.76 A, density 1.63 g/cm3, surface area 2990.15 m2/g, accessible volume 0.33 cm3/g
MOLRIP_clean	Eu4Co3C48H12(NO6)6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to one N(3), one O(1), one O(13), one O(16), one O(18), one O(2), one O(4), and one O(9) atom. The Eu(1)-N(3) bond length is 2.57 Å. The Eu(1)-O(1) bond length is 2.56 Å. The Eu(1)-O(13) bond length is 2.43 Å. The Eu(1)-O(16) bond length is 2.44 Å. The Eu(1)-O(18) bond length is 2.39 Å. The Eu(1)-O(2) bond length is 2.65 Å. The Eu(1)-O(4) bond length is 2.38 Å. The Eu(1)-O(9) bond length is 2.33 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(15), two equivalent O(5), and two equivalent O(6) atoms. Both Eu(2)-O(10) bond lengths are 2.29 Å. Both Eu(2)-O(15) bond lengths are 2.44 Å. Both Eu(2)-O(5) bond lengths are 2.50 Å. Both Eu(2)-O(6) bond lengths are 2.54 Å. In the third Eu site, Eu(3) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms. Both Eu(3)-O(3) bond lengths are 2.31 Å. Both Eu(3)-O(7) bond lengths are 2.50 Å. Both Eu(3)-O(8) bond lengths are 2.57 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted octahedral geometry to one N(1), one N(2), one O(1), one O(12), one O(6), and one O(7) atom. The Co(1)-N(1) bond length is 2.00 Å. The Co(1)-N(2) bond length is 2.01 Å. The Co(1)-O(1) bond length is 2.11 Å. The Co(1)-O(12) bond length is 2.10 Å. The Co(1)-O(6) bond length is 2.19 Å. The Co(1)-O(7) bond length is 2.17 Å. In the second Co site, Co(2) is bonded in a linear geometry to two equivalent O(14) atoms. Both Co(2)-O(14) bond lengths are 2.11 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(7) 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(2) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one N(1) atom. The C(5)-C(8) bond length is 1.51 Å. The C(5)-N(1) bond length is 1.31 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.21 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.22 Å. The C(7)-O(4) 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(5), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.22 Å. The C(8)-O(6) bond length is 1.29 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(14), and one N(2) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-C(14) bond length is 1.50 Å. The C(9)-N(2) bond length is 1.34 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 1.41 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 1.39 Å. The C(11)-C(15) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(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(16), and one N(2) atom. The C(13)-C(16) bond length is 1.52 Å. The C(13)-N(2) bond length is 1.32 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.29 Å. The C(14)-O(8) 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(10), and one O(9) atom. The C(15)-O(10) bond length is 1.23 Å. The C(15)-O(9) bond length is 1.22 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(11), and one O(12) atom. The C(16)-O(11) bond length is 1.21 Å. The C(16)-O(12) bond length is 1.29 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18), one C(22), and one N(3) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-C(22) bond length is 1.51 Å. The C(17)-N(3) bond length is 1.35 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(5) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(5) bond length is 0.93 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(23) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(23) bond length is 1.52 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(6) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(6) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(24), and one N(3) atom. The C(21)-C(24) bond length is 1.51 Å. The C(21)-N(3) bond length is 1.35 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(13), and one O(14) atom. The C(22)-O(13) bond length is 1.30 Å. The C(22)-O(14) bond length is 1.23 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(15), and one O(16) atom. The C(23)-O(15) bond length is 1.25 Å. The C(23)-O(16) bond length is 1.25 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(17), and one O(18) atom. The C(24)-O(17) bond length is 1.22 Å. The C(24)-O(18) bond length is 1.29 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(2) is bonded in a trigonal planar geometry to one Co(1), one C(13), and one C(9) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Eu(1), one C(17), and one C(21) atom. 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(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(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(20) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Eu(1), one Co(1), and one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Eu(3) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Eu(2), one Co(1), and one C(8) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Eu(3), one Co(1), and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Eu(3) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(15) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(15) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(22) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(22) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(23) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Eu(1) and one C(23) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(24) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(24) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)nc(C([O])=O)c1. Metal clusters: 8 [Eu] ,6 [Co]. The MOF has largest included sphere 5.54 A, density 2.01 g/cm3, surface area 2703.66 m2/g, accessible volume 0.17 cm3/g
TEFWOR_clean	InC8H2(NO)4(CO2)2 crystallizes in the cubic Fd-3c space group. The structure consists of one hundred and ninety-two formic acid molecules inside a InC8H2(NO)4 framework. In the InC8H2(NO)4 framework, In(1) is bonded in a pentagonal pyramidal geometry to two equivalent N(1), two equivalent N(2), and two equivalent O(3) atoms. Both In(1)-N(1) bond lengths are 2.20 Å. Both In(1)-N(2) bond lengths are 2.17 Å. Both In(1)-O(3) bond lengths are 2.29 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.37 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one N(2) atom. The C(4)-N(2) bond length is 1.34 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(1) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-N(2) bond length is 1.32 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.22 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one In(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 In(1), one C(3), and one C(4) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one In(1) and one C(5) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 41 [O]C(=O)[C]1N=CN=C1C([O])=O ,3 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 24 [In]. The MOF has largest included sphere 8.09 A, density 1.43 g/cm3, surface area 3097.04 m2/g, accessible volume 0.36 cm3/g