Ni3C38H28(N5O7)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to two equivalent N(2), two equivalent O(1), and two equivalent O(3) atoms. Both Ni(1)-N(2) bond lengths are 2.05 Å. Both Ni(1)-O(1) bond lengths are 2.10 Å. Both Ni(1)-O(3) bond lengths are 2.07 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(4) atoms. Both Ni(2)-N(1) bond lengths are 2.05 Å. Both Ni(2)-O(2) bond lengths are 2.09 Å. Both Ni(2)-O(4) bond lengths are 2.07 Å. In the third Ni site, Ni(3) is bonded in an octahedral geometry to one N(4), one N(5), one O(11), one O(5), one O(7), and one O(9) atom. The Ni(3)-N(4) bond length is 2.17 Å. The Ni(3)-N(5) bond length is 2.02 Å. The Ni(3)-O(11) bond length is 2.16 Å. The Ni(3)-O(5) bond length is 2.08 Å. The Ni(3)-O(7) bond length is 2.11 Å. The Ni(3)-O(9) bond length is 2.00 Å. In the fourth Ni site, Ni(4) is bonded in an octahedral geometry to one N(3), one N(6), one O(10), one O(12), one O(6), and one O(8) atom. The Ni(4)-N(3) bond length is 2.17 Å. The Ni(4)-N(6) bond length is 2.02 Å. The Ni(4)-O(10) bond length is 2.00 Å. The Ni(4)-O(12) bond length is 2.16 Å. The Ni(4)-O(6) bond length is 2.09 Å. The Ni(4)-O(8) bond length is 2.11 Å. There are twenty-eight inequivalent C sites. In the first C site, C(35,36) is bonded in a distorted trigonal planar geometry to one N(1) and one H(25,26) atom. The C(35,36)-N(1) bond length is 1.35 Å. The C(35,36)-H(25,26) bond length is 1.09 Å. In the second C site, C(37,38) is bonded in a distorted single-bond geometry to one C(29,30) and one H(27,28) atom. The C(37,38)-C(29,30) bond length is 1.40 Å. The C(37,38)-H(27,28) bond length is 1.09 Å. In the third C site, C(1,2) is bonded in a distorted bent 120 degrees geometry to one C(3); one O(13,14); and one O(3) atom. The C(1,2)-C(3) bond length is 1.52 Å. The C(1,2)-O(13,14) bond length is 1.24 Å. The C(1,2)-O(3) bond length is 1.30 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(1,2); one C(15); and one C(5) atom. The C(3)-C(15) bond length is 1.41 Å. The C(3)-C(5) bond length is 1.41 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(1,2); one C(16); and one C(6) atom. The C(4)-C(1,2) bond length is 1.52 Å. The C(4)-C(16) bond length is 1.41 Å. The C(4)-C(6) bond length is 1.41 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(3); one C(7); and one C(9,10) atom. The C(5)-C(7) bond length is 1.48 Å. The C(5)-C(9,10) bond length is 1.40 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(4); one C(8); and one C(9,10) atom. The C(6)-C(8) bond length is 1.48 Å. The C(6)-C(9,10) bond length is 1.40 Å. In the eighth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(7) atom. The C(7)-O(5) bond length is 1.29 Å. The C(7)-O(7) bond length is 1.28 Å. In the ninth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(6), and one O(8) atom. The C(8)-O(6) bond length is 1.29 Å. The C(8)-O(8) bond length is 1.28 Å. In the tenth C site, C(9,10) is bonded in a distorted single-bond geometry to one C(11), one C(5), and one H(9) atom. The C(9,10)-C(11) bond length is 1.39 Å. The C(9,10)-H(9) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(13,14); one C(9,10); and one N(3) atom. The C(11)-C(13,14) bond length is 1.40 Å. The C(11)-N(3) bond length is 1.43 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(13,14); one C(9,10); and one N(4) atom. The C(12)-C(13,14) bond length is 1.40 Å. The C(12)-C(9,10) bond length is 1.39 Å. The C(12)-N(4) bond length is 1.43 Å. In the thirteenth C site, C(13,14) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(11) atom. The C(13,14)-C(15) bond length is 1.40 Å. The C(13,14)-H(11) bond length is 1.09 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13,14); one C(17); and one C(3) atom. The C(15)-C(17) bond length is 1.50 Å. In the fifteenth C site, C(16) is bonded in a trigonal planar geometry to one C(13,14); one C(18); and one C(4) atom. The C(16)-C(13,14) bond length is 1.40 Å. The C(16)-C(18) bond length is 1.50 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(1), and one O(9) atom. The C(17)-O(1) bond length is 1.28 Å. The C(17)-O(9) bond length is 1.27 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(10), and one O(2) atom. The C(18)-O(10) bond length is 1.27 Å. The C(18)-O(2) bond length is 1.28 Å. In the eighteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(13) atom. The C(19)-N(5) bond length is 1.36 Å. The C(19)-H(13) bond length is 1.09 Å. In the nineteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(14) atom. The C(20)-N(6) bond length is 1.36 Å. The C(20)-H(14) bond length is 1.09 Å. In the twentieth C site, C(21,22) is bonded in a distorted single-bond geometry to one C(23,24) and one H(15,16) atom. The C(21,22)-C(23,24) bond length is 1.40 Å. The C(21,22)-H(15,16) bond length is 1.09 Å. In the twenty-first C site, C(23,24) is bonded in a distorted single-bond geometry to one C(21,22); one C(25); and one N(7,8) atom. The C(23,24)-C(25) bond length is 1.40 Å. The C(23,24)-N(7,8) bond length is 1.41 Å. In the twenty-second C site, C(25) is bonded in a distorted trigonal planar geometry to one C(23,24); one C(27); and one H(17,18) atom. The C(25)-C(27) bond length is 1.39 Å. The C(25)-H(17,18) bond length is 1.09 Å. In the twenty-third C site, C(26) is bonded in a distorted trigonal planar geometry to one C(23,24); one C(28); and one H(17,18) atom. The C(26)-C(23,24) bond length is 1.40 Å. The C(26)-C(28) bond length is 1.39 Å. The C(26)-H(17,18) bond length is 1.09 Å. In the twenty-fourth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(25), one N(5), and one H(19) atom. The C(27)-N(5) bond length is 1.35 Å. The C(27)-H(19) bond length is 1.09 Å. In the twenty-fifth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(6), and one H(20) atom. The C(28)-N(6) bond length is 1.35 Å. The C(28)-H(20) bond length is 1.09 Å. In the twenty-sixth C site, C(29,30) is bonded in a distorted trigonal planar geometry to one C(31,32); one C(37,38); and one N(9,10) atom. The C(29,30)-C(31,32) bond length is 1.40 Å. The C(29,30)-N(9,10) bond length is 1.41 Å. In the twenty-seventh C site, C(31,32) is bonded in a distorted trigonal planar geometry to one C(29,30); one C(33,34); and one H(21,22) atom. The C(31,32)-C(33,34) bond length is 1.39 Å. The C(31,32)-H(21,22) bond length is 1.09 Å. In the twenty-eighth C site, C(33,34) is bonded in a distorted trigonal planar geometry to one C(31,32); one N(1); and one H(23,24) atom. The C(33,34)-N(1) bond length is 1.35 Å. The C(33,34)-H(23,24) bond length is 1.09 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(2); one C(33,34); and one C(35,36) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1); one C(33,34); and one C(35,36) atom. The N(2)-C(33,34) bond length is 1.35 Å. The N(2)-C(35,36) bond length is 1.35 Å. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ni(4), one C(11), one H(5), and one H(7) atom. The N(3)-H(5) bond length is 1.02 Å. The N(3)-H(7) bond length is 1.02 Å. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ni(3), one C(12), one H(6), and one H(8) atom. The N(4)-H(6) bond length is 1.02 Å. The N(4)-H(8) bond length is 1.02 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ni(3), one C(19), and one C(27) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ni(4), one C(20), and one C(28) atom. In the seventh N site, N(7,8) is bonded in a bent 120 degrees geometry to one C(23,24) and one N(9,10) atom. The N(7,8)-N(9,10) bond length is 1.27 Å. In the eighth N site, N(9,10) is bonded in a distorted bent 120 degrees geometry to one C(29,30) and one N(7,8) atom. There are twenty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(11) atom. The H(1)-O(11) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(12) atom. The H(2)-O(12) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) and one O(11) atom. The H(3)-O(1) bond length is 1.75 Å. The H(3)-O(11) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) and one O(2) atom. The H(4)-O(12) bond length is 1.00 Å. The H(4)-O(2) bond length is 1.75 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9,10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(9,10) atom. The H(10)-C(9,10) bond length is 1.09 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(13,14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(13,14) atom. The H(12)-C(13,14) bond length is 1.09 Å. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15,16) is bonded in a single-bond geometry to one C(21,22) atom. In the sixteenth H site, H(17,18) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(21,22) is bonded in a single-bond geometry to one C(31,32) atom. In the twentieth H site, H(23,24) is bonded in a single-bond geometry to one C(33,34) atom. In the twenty-first H site, H(25,26) is bonded in a single-bond geometry to one C(35,36) atom. In the twenty-second H site, H(27,28) is bonded in a single-bond geometry to one C(37,38) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one C(17), and one H(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(2), one C(18), and one H(4) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ni(1) and one C(1,2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ni(2) and one C(1,2) atom. The O(4)-C(1,2) bond length is 1.30 Å. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Ni(3) and one C(7) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Ni(4) and one C(8) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Ni(3) and one C(7) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Ni(4) and one C(8) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(17) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(18) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ni(3), one H(1), and one H(3) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ni(4), one H(2), and one H(4) atom. In the thirteenth O site, O(13,14) is bonded in a single-bond geometry to one C(1,2) atom. Linkers: 2 Nc1cc(C([O])=O)c([C][O])c(C([O])=O)c1 ,4 c1cc([N][N]c2ccncc2)ccn1 ,2 Nc1cc(C([O])=O)c(C([O])=O)c(C([O])=O)c1. Metal clusters: 2 N[Ni]1(O[C]O[Ni](O[C]O[Ni]2(N)O[C]O2)(O[C]=O)O[C]=O)O[C]O1.O.O. RCSR code: kgd. The MOF has largest included sphere 4.86 A, density 1.30 g/cm3, surface area 3848.69 m2/g, accessible volume 0.34 cm3/g