Ni3C72N3H45O13 is Tungsten structured and crystallizes in the cubic I23 space group. The structure is zero-dimensional and consists of two Ni3C72N3H45O13 clusters. Ni(1) is bonded to one N(1), one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing NiNO5 octahedra. The corner-sharing octahedral tilt angles are 61°. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.02 Å. The Ni(1)-O(2) bond length is 2.08 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(5) bond length is 1.99 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a 1-coordinate geometry to one N(1) and one H(1,4) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1,4) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2,3) bond length is 0.95 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 1.39 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(5) is bonded in a 2-coordinate geometry to one N(1) and one H(1,4) atom. The C(5)-N(1) bond length is 1.39 Å. The C(5)-H(1,4) bond length is 0.95 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(4)-H(2,3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.39 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(5) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), 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 0.95 Å. In the ninth 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 1.48 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(7) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(6), and one H(8) atom. The C(11)-H(8) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(9) atom. The C(13)-C(12) bond length is 1.39 Å. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(9) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one H(10) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 Å. In the fourteenth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(9) atom. The C(12)-C(17) bond length is 1.39 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(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.48 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 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 seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(12), one C(16), and one H(12) atom. The C(17)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(1), and one O(2) atom. The C(18)-O(1) bond length is 1.23 Å. The C(18)-O(2) bond length is 1.25 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(3), and one O(4) atom. The C(19)-C(20) bond length is 1.48 Å. The C(19)-O(3) bond length is 1.20 Å. The C(19)-O(4) bond length is 1.27 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(13) atom. The C(21)-C(20) bond length is 1.41 Å. The C(21)-C(22) bond length is 1.43 Å. The C(21)-H(13) bond length is 0.95 Å. In the twenty-first 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 1.40 Å. The C(22)-C(23) bond length is 1.42 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(14) atom. The C(23)-H(14) bond length is 0.95 Å. In the twenty-third C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(24) bond length is 1.45 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(15) atom. The C(24)-H(15) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. There are thirteen inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(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(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(10) 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(9) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(11) 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(17) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(24) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(18) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(18) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(19) atom. Linkers: 12 [O]C(=O)c1ccc(-c2ccc(-c3ccncc3)cc2)cc1 ,6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 [C]1O[Ni]23O[C]O[Ni]45(O1)O[C]O[Ni](O[C]O2)(O[C]O3)(O[C]O4)O5. The MOF has largest included sphere 15.53 A, density 0.46 g/cm3, surface area 4554.06 m2/g, accessible volume 1.67 cm3/g