Ni3C36H22(N3O7)2(CH)16 crystallizes in the tetragonal P4_122 space group. The structure consists of sixty-four 02329_fluka molecules inside a Ni3C36H22(N3O7)2 framework. In the Ni3C36H22(N3O7)2 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square pyramidal geometry to one N(2), one N(3), one O(4), one O(5), and one O(7) atom. The Ni(1)-N(2) bond length is 2.10 Å. The Ni(1)-N(3) bond length is 2.09 Å. The Ni(1)-O(4) bond length is 1.98 Å. The Ni(1)-O(5) bond length is 2.01 Å. The Ni(1)-O(7) bond length is 2.13 Å. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ni(2)-N(1) bond lengths are 2.10 Å. Both Ni(2)-O(1) bond lengths are 2.02 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.38 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.29 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-C(9) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(7) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a 3-coordinate geometry to one C(13), one N(1), and one H(8) atom. The C(14)-N(1) bond length is 1.35 Å. The C(14)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(15)-N(2) bond length is 1.31 Å. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(19)-N(2) bond length is 1.31 Å. The C(19)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(20)-N(3) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(24)-N(3) bond length is 1.35 Å. The C(24)-H(18) bond length is 0.93 Å. In the seventeenth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one O(7) atom. The C(25)-C(26) bond length is 1.52 Å. The C(25)-O(7) bond length is 1.41 Å. In the eighteenth C site, C(26) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. The C(26)-C(26) bond length is 1.51 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(2), one C(10), and one C(14) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(15), and one C(19) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(20), and one C(24) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one O(7) atom. The H(19)-O(7) bond length is 0.82 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ni(1), one C(25), and one H(19) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Ni]. The MOF has largest included sphere 6.60 A, density 0.95 g/cm3, surface area 4962.16 m2/g, accessible volume 0.62 cm3/g