Ni3C46H40(NO)12(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a Ni3C46H40(NO)12 framework. In the Ni3C46H40(NO)12 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted octahedral geometry to one N(3), one N(5), one O(3), one O(4), one O(5), and one O(6) atom. The Ni(1)-N(3) bond length is 2.03 Å. The Ni(1)-N(5) bond length is 2.01 Å. The Ni(1)-O(3) bond length is 2.23 Å. The Ni(1)-O(4) bond length is 2.09 Å. The Ni(1)-O(5) bond length is 2.02 Å. The Ni(1)-O(6) bond length is 2.25 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(6), and two equivalent O(1) atoms. Both Ni(2)-N(1) bond lengths are 2.09 Å. Both Ni(2)-N(6) bond lengths are 2.22 Å. Both Ni(2)-O(1) bond lengths are 2.05 Å. There are twenty-three inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one N(2) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-N(2) bond length is 1.36 Å. In the second C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(6) bond length is 1.09 Å. In the third C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(1), and one H(7) atom. The C(14)-N(1) bond length is 1.35 Å. The C(14)-H(7) bond length is 1.09 Å. In the fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(15)-N(3) bond length is 1.35 Å. The C(15)-H(8) bond length is 1.09 Å. In the fifth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-H(9) bond length is 1.09 Å. In the sixth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one N(4) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-N(4) bond length is 1.36 Å. In the seventh C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(10) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(10) bond length is 1.09 Å. In the eighth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(3), and one H(11) atom. The C(19)-N(3) bond length is 1.35 Å. The C(19)-H(11) bond length is 1.09 Å. In the ninth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(5), and one H(12) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-N(5) bond length is 1.35 Å. The C(20)-H(12) bond length is 1.09 Å. In the tenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 1.09 Å. In the eleventh C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one N(6) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-N(6) bond length is 1.39 Å. In the twelfth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one H(14) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(14) bond length is 1.09 Å. In the thirteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(5), and one H(15) atom. The C(24)-N(5) bond length is 1.35 Å. The C(24)-H(15) bond length is 1.09 Å. In the fourteenth 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 1.27 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(9) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(9) bond length is 1.40 Å. In the sixteenth 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 1.09 Å. In the seventeenth 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 1.49 Å. The C(4)-C(6) bond length is 1.40 Å. In the eighteenth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.27 Å. The C(5)-O(4) bond length is 1.29 Å. In the nineteenth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(2) bond length is 1.09 Å. In the twentieth C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-C(9) bond length is 1.40 Å. In the twenty-first C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.29 Å. The C(8)-O(6) bond length is 1.27 Å. In the twenty-second C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(9)-H(3) bond length is 1.09 Å. In the twenty-third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(10)-N(1) bond length is 1.35 Å. The C(10)-H(4) bond length is 1.09 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(2), one C(10), and one C(14) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(12), one H(16), and one H(17) atom. The N(2)-H(16) bond length is 1.03 Å. The N(2)-H(17) bond length is 1.01 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(15), and one C(19) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(17), one H(18), and one H(19) atom. The N(4)-H(18) bond length is 1.02 Å. The N(4)-H(19) bond length is 1.01 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(20), and one C(24) atom. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Ni(2), one C(22), one H(20), and one H(21) atom. The N(6)-H(20) bond length is 1.05 Å. The N(6)-H(21) bond length is 1.02 Å. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(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(14) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(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(20) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one N(2) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one N(2) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one N(4) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one N(4) atom. In the nineteenth H site, H(20) is bonded in a distorted single-bond geometry to one N(6) and one O(2) atom. The H(20)-O(2) bond length is 1.70 Å. In the twentieth H site, H(21) is bonded in a single-bond geometry to one N(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 Ni(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one C(1) and one H(20) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ni(1) and one C(5) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Ni(1) and one C(5) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Ni(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ni(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,4 Nc1ccncc1. Metal clusters: 6 [Ni]. The MOF has largest included sphere 6.57 A, density 0.96 g/cm3, surface area 4632.58 m2/g, accessible volume 0.54 cm3/g