Mo12Ni2C22PH32(N9O17)2NiH20(C7N6)2(CH2)4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules, one Mo12Ni2C22PH32(N9O17)2 cluster, and one NiH20(C7N6)2 cluster. In the Mo12Ni2C22PH32(N9O17)2 cluster, there are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(3), one O(4), one O(5), and one O(6) atom. The Mo(1)-O(15) bond length is 1.85 Å. The Mo(1)-O(17) bond length is 1.98 Å. The Mo(1)-O(3) bond length is 2.55 Å. The Mo(1)-O(4) bond length is 2.45 Å. The Mo(1)-O(5) bond length is 1.81 Å. The Mo(1)-O(6) bond length is 1.97 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(11), one O(17), one O(7), and one O(8) atom. The Mo(2)-O(11) bond length is 1.91 Å. The Mo(2)-O(17) bond length is 1.84 Å. The Mo(2)-O(7) bond length is 1.95 Å. The Mo(2)-O(8) bond length is 1.84 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one O(12), one O(5), one O(7), and one O(9) atom. The Mo(3)-O(12) bond length is 1.97 Å. The Mo(3)-O(5) bond length is 1.97 Å. The Mo(3)-O(7) bond length is 1.82 Å. The Mo(3)-O(9) bond length is 1.85 Å. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(16), one O(2), and one O(8) atom. The Mo(4)-O(1) bond length is 2.45 Å. The Mo(4)-O(12) bond length is 1.84 Å. The Mo(4)-O(13) bond length is 1.97 Å. The Mo(4)-O(16) bond length is 1.87 Å. The Mo(4)-O(2) bond length is 2.46 Å. The Mo(4)-O(8) bond length is 1.95 Å. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(14), one O(6), and one O(9) atom. The Mo(5)-O(10) bond length is 1.90 Å. The Mo(5)-O(13) bond length is 1.81 Å. The Mo(5)-O(14) bond length is 1.66 Å. The Mo(5)-O(6) bond length is 1.85 Å. The Mo(5)-O(9) bond length is 1.92 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(15), and one O(16) atom. The Mo(6)-O(10) bond length is 1.88 Å. The Mo(6)-O(11) bond length is 1.86 Å. The Mo(6)-O(15) bond length is 1.94 Å. The Mo(6)-O(16) bond length is 1.94 Å. Ni(1) is bonded in a rectangular see-saw-like geometry to one N(3), one N(6), one N(7), and one O(14) atom. The Ni(1)-N(3) bond length is 2.06 Å. The Ni(1)-N(6) bond length is 2.06 Å. The Ni(1)-N(7) bond length is 2.08 Å. The Ni(1)-O(14) bond length is 2.10 Å. There are eleven inequivalent C sites. In the first C site, C(4) is bonded in a distorted water-like geometry to one C(5), one H(6), and one H(7) atom. The C(4)-C(5) bond length is 1.34 Å. The C(4)-H(6) bond length is 0.97 Å. The C(4)-H(7) bond length is 0.97 Å. In the second C site, C(5) is bonded in a distorted tetrahedral geometry to one C(4), one N(1), one H(8), and one H(9) atom. The C(5)-N(1) bond length is 1.51 Å. The C(5)-H(8) bond length is 0.97 Å. The C(5)-H(9) bond length is 0.97 Å. In the third C site, C(6) is bonded in a water-like geometry to one C(9) and two equivalent H(10,11) atoms. The C(6)-C(9) bond length is 1.45 Å. Both C(6)-H(10,11) bond lengths are 0.97 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(14) atom. The C(8)-N(5) bond length is 1.31 Å. The C(8)-N(6) bond length is 1.35 Å. The C(8)-H(14) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a 4-coordinate geometry to one C(6); one N(4); and two equivalent H(15,16) atoms. The C(9)-N(4) bond length is 1.50 Å. Both C(9)-H(15,16) bond lengths are 0.97 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(18) atom. The C(11)-N(7) bond length is 1.29 Å. The C(11)-N(9) bond length is 1.30 Å. The C(11)-H(18) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(21) atom. The C(13)-N(4) bond length is 1.28 Å. The C(13)-N(6) bond length is 1.31 Å. The C(13)-H(21) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(22) atom. The C(14)-N(2) bond length is 1.30 Å. The C(14)-N(3) bond length is 1.36 Å. The C(14)-H(22) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(25) atom. The C(16)-N(1) bond length is 1.37 Å. The C(16)-N(3) bond length is 1.34 Å. The C(16)-H(25) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(26,27) atoms. The C(17)-N(9) bond length is 1.47 Å. Both C(17)-H(26,27) bond lengths are 0.97 Å. In the eleventh C site, C(19) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(29) atom. The C(19)-N(7) bond length is 1.33 Å. The C(19)-N(8) bond length is 1.36 Å. The C(19)-H(29) bond length is 0.93 Å. P(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both P(1)-O(1) bond lengths are 1.51 Å. Both P(1)-O(2) bond lengths are 1.49 Å. Both P(1)-O(3) bond lengths are 1.51 Å. Both P(1)-O(4) bond lengths are 1.58 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(16), one C(5), and one N(2) atom. The N(1)-N(2) bond length is 1.31 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(14) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(14), and one C(16) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(13), one C(9), and one N(5) atom. The N(4)-N(5) bond length is 1.39 Å. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(8) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(13), and one C(8) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(11), and one C(19) atom. In the eighth N site, N(8) is bonded in a water-like geometry to one C(19) and one N(9) atom. The N(8)-N(9) bond length is 1.28 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one C(11), one C(17), and one N(8) atom. There are thirteen inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(10,11) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(15,16) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(25) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(26,27) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(29) is bonded in a single-bond geometry to one C(19) atom. There are seventeen inequivalent O sites. In the first O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(6) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Mo(4) and one P(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Mo(4) and one P(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(5) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the ninth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(5) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(5) and one Mo(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one Mo(5) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Mo(5) and one Ni(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mo(4) and one Mo(6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the NiH20(C7N6)2 cluster, Ni(2) is bonded in a square co-planar geometry to two equivalent N(12) and two equivalent N(13) atoms. Both Ni(2)-N(12) bond lengths are 2.10 Å. Both Ni(2)-N(13) bond lengths are 2.09 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one C(3), one N(15), one H(1), and one H(2) atom. The C(1)-C(3) bond length is 1.37 Å. The C(1)-N(15) bond length is 1.55 Å. The C(1)-H(1) bond length is 0.98 Å. The C(1)-H(2) bond length is 0.97 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(3) atom. The C(2)-N(10) bond length is 1.32 Å. The C(2)-N(12) bond length is 1.33 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(1), one H(4), and one H(5) atom. The C(3)-H(4) bond length is 0.97 Å. The C(3)-H(5) bond length is 0.97 Å. In the fourth C site, C(10) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(17) atom. The C(10)-N(13) bond length is 1.34 Å. The C(10)-N(14) bond length is 1.31 Å. The C(10)-H(17) bond length is 0.93 Å. In the fifth C site, C(12) is bonded in a 3-coordinate geometry to one N(10) and two equivalent H(19,20) atoms. The C(12)-N(10) bond length is 1.48 Å. Both C(12)-H(19,20) bond lengths are 0.97 Å. In the sixth C site, C(18) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(28) atom. The C(18)-N(13) bond length is 1.31 Å. The C(18)-N(15) bond length is 1.32 Å. The C(18)-H(28) bond length is 0.93 Å. In the seventh C site, C(20) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(30) atom. The C(20)-N(11) bond length is 1.30 Å. The C(20)-N(12) bond length is 1.34 Å. The C(20)-H(30) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(13) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(10), and one C(18) atom. In the second N site, N(14) is bonded in a distorted water-like geometry to one C(10) and one N(15) atom. The N(14)-N(15) bond length is 1.34 Å. In the third N site, N(15) is bonded in a distorted bent 120 degrees geometry to one C(1), one C(18), and one N(14) atom. In the fourth N site, N(10) is bonded in a 3-coordinate geometry to one C(12), one C(2), and one N(11) atom. The N(10)-N(11) bond length is 1.38 Å. In the fifth N site, N(11) is bonded in a distorted water-like geometry to one C(20) and one N(10) atom. In the sixth N site, N(12) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(2), and one C(20) 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(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(19,20) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(28) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(30) is bonded in a single-bond geometry to one C(20) atom. Linkers: 1 [CH]1N=C[N]N1CCCCN1[CH]N([Ni](N2[CH]N(CCCCn3cncn3)N=C2)(N2[CH]N(CCCCn3cncn3)N=C2)N2[CH]N(CCCCn3cncn3)N=C2)C=N1 ,1 [C][N]N([CH])CCCCN1[CH]N([Ni](N2[CH]N(CCCCn3cncn3)N=C2)(N2[CH]N(CCCCn3cncn3)N=C2)N2[CH]N(CCCCn3cncn3)N=C2)C=N1 ,1 c1ncn(CCCCn2cncn2)n1 ,1 [C][N]N([CH])CCCCN1[CH]N([Ni](N2[CH]N(CCCCN3[CH]N=C[N]3)N=C2)(N2[CH]N(CCCCn3cncn3)N=C2)N2[CH]N(CCCCn3cncn3)N=C2)C=N1. Metal clusters: 1 [Ni]O[Mo]123O[Mo@]45O[Mo]67O[Mo@]8(O1)O[Mo@]1(O6)O[Mo]69(O[Ni])O[Mo@@](O7)(O4)O[Mo@]4(O[Mo]7(O[Mo@](O2)(O8)O[Mo@](O7)(O6)O1)O[Mo@](O3)(O5)O4)O9. The MOF has largest included sphere 8.54 A, density 1.52 g/cm3, surface area 2944.02 m2/g, accessible volume 0.32 cm3/g