Ni7C45H29(NO6)4(CH)3 crystallizes in the orthorhombic Pba2 space group. The structure consists of six 02329_fluka molecules inside a Ni7C45H29(NO6)4 framework. In the Ni7C45H29(NO6)4 framework, there are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(4), one O(6), one O(8), and two equivalent O(10) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)NO4 square pyramid,  an edgeedge with one Ni(4)NO5 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)NO4 square pyramid. The corner-sharing octahedral tilt angles are 52°. The Ni(1)-O(1) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.04 Å. The Ni(1)-O(6) bond length is 2.02 Å. The Ni(1)-O(8) bond length is 2.10 Å. There is one shorter (2.01 Å) and one longer (2.06 Å) Ni(1)-O(10) bond length. In the second Ni site, Ni(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(4)NO5 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. Both Ni(2)-O(11) bond lengths are 2.04 Å. Both Ni(2)-O(12) bond lengths are 2.09 Å. Both Ni(2)-O(6) bond lengths are 2.04 Å. In the third Ni site, Ni(3) is bonded to one N(1), one O(1), one O(10), one O(2), and one O(7) atom to form a mixture of edge and corner-sharing NiNO4 square pyramids. The corner-sharing octahedral tilt angles are 57°. The Ni(3)-N(1) bond length is 2.06 Å. The Ni(3)-O(1) bond length is 2.14 Å. The Ni(3)-O(10) bond length is 2.02 Å. The Ni(3)-O(2) bond length is 2.04 Å. The Ni(3)-O(7) bond length is 2.07 Å. In the fourth Ni site, Ni(4) is bonded to one N(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing NiNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Ni(4)-N(2) bond length is 2.11 Å. The Ni(4)-O(3) bond length is 2.09 Å. The Ni(4)-O(5) bond length is 2.02 Å. The Ni(4)-O(6) bond length is 2.02 Å. The Ni(4)-O(8) bond length is 2.18 Å. The Ni(4)-O(9) bond length is 2.11 Å. There are twenty-three inequivalent C sites. In the first C site, C(25) is bonded in a distorted single-bond geometry to two equivalent C(13) and one H(15) atom. Both C(25)-C(13) bond lengths are 1.40 Å. The C(25)-H(15) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(20) and one H(2) atom. The C(1)-C(20) bond length is 1.37 Å. The C(1)-H(2) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one H(8) atom. The C(2)-C(9) bond length is 1.37 Å. The C(2)-N(1) bond length is 1.33 Å. The C(2)-H(8) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(23) atom. The C(3)-C(14) bond length is 1.37 Å. The C(3)-C(16) bond length is 1.51 Å. The C(3)-C(23) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(7) atom. The C(5)-C(12) bond length is 1.49 Å. The C(5)-O(1) bond length is 1.27 Å. The C(5)-O(7) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(4), and one O(9) atom. The C(6)-C(13) bond length is 1.50 Å. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(9) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(12) and one H(17) atom. The C(7)-C(12) bond length is 1.41 Å. The C(7)-H(17) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(13) and one H(9) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-H(9) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(2), one C(20), and one H(12) atom. The C(9)-C(20) bond length is 1.38 Å. The C(9)-H(12) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(12), and one O(5) atom. The C(10)-C(15) bond length is 1.51 Å. The C(10)-O(12) bond length is 1.23 Å. The C(10)-O(5) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(15) and one H(1) atom. The C(11)-C(15) bond length is 1.39 Å. The C(11)-H(1) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(21), one C(5), and one C(7) atom. The C(12)-C(21) bond length is 1.35 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(25), one C(6), and one C(8) atom. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(21) atom. The C(15)-C(21) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(11), and one O(3) atom. The C(16)-O(11) bond length is 1.25 Å. The C(16)-O(3) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(17)-N(1) bond length is 1.33 Å. The C(17)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(2), and one O(8) atom. The C(18)-C(20) bond length is 1.51 Å. The C(18)-O(2) bond length is 1.23 Å. The C(18)-O(8) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(19)-N(2) bond length is 1.30 Å. The C(19)-H(3) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(18), and one C(9) atom. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(14) atom. The C(21)-H(14) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(22)-N(2) bond length is 1.31 Å. The C(22)-H(4) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(3) and one H(11) atom. The C(23)-H(11) 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 Ni(3), one C(17), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(4), one C(19), and one C(22) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one O(6) atom. The H(7)-O(6) bond length is 0.98 Å. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one O(10) atom. The H(13)-O(10) bond length is 0.98 Å. 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(25) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(18) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(4) and one C(16) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(4), and one H(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one C(18) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(6) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(3), two equivalent Ni(1), and one H(13) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(16) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(10) atom. Linkers: 6 [O]C(=O)c1cccc(C([O])=O)c1 ,8 [O]C(=O)c1ccncc1. Metal clusters: 1 O[Ni@]12O[C]O[Ni]O[C]O[Ni@](O)(O[C]O[Ni]O[C]O1)O[C]O[Ni@@]1(O)O[C]O[Ni]3(O[C]O1)O[C]O[Ni@@](O)(O[C]O3)O[C]O2 ,1 O[Ni@]12O[C]O[Ni]O[C]O[Ni@](O)(O[C]O[Ni]O[C]O1)O[C]O[Ni@@]1(O)O[C]O[Ni]3(O[C]O[Ni@@](O)(O[C]O3)O[C]O2)O[C]O1. The MOF has largest included sphere 6.38 A, density 1.38 g/cm3, surface area 3361.34 m2/g, accessible volume 0.30 cm3/g