Ni3C30H36(NO12)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(8) atoms. Both Ni(1)-N(1) bond lengths are 2.06 Å. Both Ni(1)-O(1) bond lengths are 2.07 Å. Both Ni(1)-O(8) bond lengths are 2.11 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to one O(10), one O(11), one O(12), one O(4), one O(6), and one O(9) atom. The Ni(2)-O(10) bond length is 2.09 Å. The Ni(2)-O(11) bond length is 2.14 Å. The Ni(2)-O(12) bond length is 2.07 Å. The Ni(2)-O(4) bond length is 2.02 Å. The Ni(2)-O(6) bond length is 2.02 Å. The Ni(2)-O(9) bond length is 2.18 Å. There are fifteen inequivalent C sites. In the first C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(14)-N(1) bond length is 1.34 Å. The C(14)-H(8) bond length is 1.09 Å. In the second C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(6), and one O(7) atom. The C(15)-C(12) bond length is 1.50 Å. The C(15)-O(6) bond length is 1.27 Å. The C(15)-O(7) bond length is 1.28 Å. In the third 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 1.51 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 fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.40 Å. In the fifth C site, C(3) is bonded in a distorted trigonal planar 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 sixth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.49 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 1.09 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(9) bond length is 1.50 Å. In the ninth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 1.09 Å. In the tenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.28 Å. The C(8)-O(4) bond length is 1.28 Å. In the eleventh C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(6), one H(4), one H(5), and one O(5) atom. The C(9)-H(4) bond length is 1.10 Å. The C(9)-H(5) bond length is 1.10 Å. The C(9)-O(5) bond length is 1.45 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one O(5) atom. The C(10)-O(5) bond length is 1.36 Å. In the thirteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(6) bond length is 1.09 Å. In the fourteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.39 Å. In the fifteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(1), and one H(7) atom. The C(13)-N(1) bond length is 1.35 Å. The C(13)-H(7) bond length is 1.09 Å. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(13), and one C(14) atom. There are eighteen 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one O(2) and one O(8) atom. The H(9)-O(2) bond length is 1.61 Å. The H(9)-O(8) bond length is 1.02 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(8) atom. The H(10)-O(8) bond length is 0.98 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(9) atom. The H(11)-O(9) bond length is 0.97 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(9) atom. The H(12)-O(9) bond length is 0.98 Å. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(10) atom. The H(13)-O(10) bond length is 0.99 Å. In the fourteenth H site, H(14) is bonded in a distorted linear geometry to one O(10) and one O(7) atom. The H(14)-O(10) bond length is 1.01 Å. The H(14)-O(7) bond length is 1.59 Å. In the fifteenth H site, H(15) is bonded in a distorted single-bond geometry to one O(11) and one O(3) atom. The H(15)-O(11) bond length is 1.01 Å. The H(15)-O(3) bond length is 1.66 Å. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one O(11) atom. The H(16)-O(11) bond length is 0.97 Å. In the seventeenth H site, H(17) is bonded in a distorted linear geometry to one O(12) and one O(7) atom. The H(17)-O(12) bond length is 1.01 Å. The H(17)-O(7) bond length is 1.62 Å. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one O(12) atom. The H(18)-O(12) bond length is 0.97 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(1) and one H(9) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one C(8) and one H(15) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(10) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(15) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one C(15), one H(14), and one H(17) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one H(10), and one H(9) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Ni(2), one H(11), and one H(12) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2), one H(13), and one H(14) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ni(2), one H(15), and one H(16) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2), one H(17), and one H(18) atom. Linkers: 4 [O]C(=O)c1cncc(OCc2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 2 O.O.O=[C]O[Ni]O[C]=O ,4 O.O.O.O.O=[C]O[Ni]O[C]=O. The MOF has largest included sphere 4.56 A, density 1.35 g/cm3, surface area 4280.98 m2/g, accessible volume 0.28 cm3/g