NiC24H18S2(N4O3)2 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(3), and two equivalent O(2) atoms. Both Ni(1)-N(2) bond lengths are 2.05 Å. Both Ni(1)-N(3) bond lengths are 2.07 Å. Both Ni(1)-O(2) bond lengths are 2.12 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.48 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-S(1) bond length is 1.79 Å. In the third C site, C(3) is bonded in a distorted single-bond 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 fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(5) atom. The C(4)-C(10) bond length is 1.47 Å. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(6)-H(3) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one H(4) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-H(4) bond length is 1.08 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(6) atom. The C(9)-N(2) bond length is 1.35 Å. The C(9)-H(6) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(4) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(12) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(7) atom. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(7) bond length is 1.08 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one N(4), and one H(9) atom. The C(12)-N(4) bond length is 1.35 Å. The C(12)-H(9) bond length is 1.08 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(8), one N(2), and one H(5) atom. The N(1)-N(2) bond length is 1.35 Å. The N(1)-H(5) bond length is 1.04 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(9), and one N(1) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ni(1), one C(11), and one N(4) atom. The N(3)-N(4) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(12), one N(3), and one H(8) atom. The N(4)-H(8) bond length is 1.02 Å. There are nine 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(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one N(1) and one O(1) atom. The H(5)-O(1) bond length is 1.72 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) 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(12) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.50 Å. The S(1)-O(3) bond length is 1.46 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one H(5) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. Linkers: 1 O=S.O=S.O=S.O=S.O=S.O=S=O.[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[CH][N].[CH][N][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]C=[CH].[C]C=[CH].[C][C].[C][C].[C][C]([C])[C][C][N]N[CH].[C][C]([C][C]N[N][Ni]([N])O[S@@]([O])=O)/[C]=C\[C][C][C]N[N].[C][C]C=[CH].[C][C][C]=[CH].[C][C][C][C][N]N([C])[Ni].[C][NH].[C][N].[C][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S] ,1 O=S.O=S.O=S.O=S.O=S.O=S.O=S(=O)=O.O=S=O.[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[CH][N][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=[C]\[C]([C])[C].[C]/[C]=C/N[N].[C]/[C]=[C]/[C].[C]C=[CH].[C]C=[CH].[C][C].[C][C].[C][C]/[C]=C/[N]N([C])[Ni].[C][C]/[C]=[C]\C(=[CH])/[C]=C/N[N][C].[C][C][C].[C][C][C].[C][N].[C][N][N].[C][N][N].[C][N][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni].[Ni].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S] ,1 O=S.O=S.O=S.O=S.O=S=O.[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=C\[C]([C])[C]=[CH].[C]/[C]=[C]/[C].[C]/[C]=[C]\[C]([C])[C].[C]N[N][Ni]N=[CH].[C][C]([C])/C=C\[C][C]=[CH].[C][C]([C])[C].[C][C]/C=C\[C].[C][N].[C][N][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][NH].[Ni].[Ni].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[S].[S] ,1 O=S.O=S.O=S.O=S.O=S.O=S(=O)=O.O=S=O.[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[CH][N][NH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=C/[N].[C]/[C]=C\[C]([C])[C].[C]/[C]=[C]/[C].[C]/[C]=[C]\[C]([C])[C].[C]/[C]=[C]\[C]=C/[C].[C]C=[CH].[C]N([NH])[Ni].[C][CH].[C][C][C].[C][C][C].[C][N].[C][N][NH].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][NH].[N][N].[Ni].[Ni].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S] ,1 O=S.O=S.O=S.O=S.O=S.O=S=O.[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=C/[C].[C]/[C]=C\[C]([C])[C][C][N][N].[C]/[C]=[C]\[C]([C])[C].[C]C(=[CH])[C][C][N][Ni]([N])N([CH])[NH].[C][CH].[C][C]([C])C=[CH].[C][N].[C][N].[C][N].[C][N].[C]c1[c][c][c][c][c]1.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni].[Ni].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[S]. Metal clusters: 1 [O][S@](=O)O[Ni]O[S@]([O])=O. The MOF has largest included sphere 6.35 A, density 1.07 g/cm3, surface area 4034.82 m2/g, accessible volume 0.41 cm3/g