NiC17N5H11SO4 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(5), one O(1), one O(3), and one O(4) atom. The Ni(1)-N(1) bond length is 2.05 Å. The Ni(1)-N(2) bond length is 2.08 Å. The Ni(1)-N(5) bond length is 2.07 Å. The Ni(1)-O(1) bond length is 2.11 Å. The Ni(1)-O(3) bond length is 2.09 Å. The Ni(1)-O(4) bond length is 2.12 Å. There are seventeen inequivalent C sites. In the first C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(3), and one H(5) atom. The C(9)-C(8) bond length is 1.37 Å. The C(9)-N(3) bond length is 1.39 Å. The C(9)-H(5) bond length is 1.08 Å. In the second C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(3), and one S(1) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-N(3) bond length is 1.40 Å. The C(10)-S(1) bond length is 1.73 Å. In the third C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 1.09 Å. In the fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(7) bond length is 1.09 Å. In the fifth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one N(4), and one S(1) atom. The C(13)-N(4) bond length is 1.41 Å. The C(13)-S(1) bond length is 1.74 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(8) atom. The C(14)-N(4) bond length is 1.37 Å. The C(14)-N(5) bond length is 1.33 Å. The C(14)-H(8) bond length is 1.09 Å. In the seventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(9) atom. The C(15)-N(5) bond length is 1.38 Å. The C(15)-H(9) bond length is 1.08 Å. In the eighth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(10) atom. The C(16)-N(4) bond length is 1.39 Å. The C(16)-H(10) bond length is 1.08 Å. In the ninth C site, C(17) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(11) atom. The C(17)-N(2) bond length is 1.32 Å. The C(17)-N(3) bond length is 1.37 Å. The C(17)-H(11) bond length is 1.08 Å. In the tenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(3) bond length is 1.27 Å. The C(1)-O(4) bond length is 1.27 Å. In the eleventh C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.41 Å. In the twelfth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(1) bond length is 1.09 Å. In the thirteenth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(4)-N(1) bond length is 1.35 Å. The C(4)-H(2) bond length is 1.09 Å. In the fourteenth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(3) bond length is 1.09 Å. In the fifteenth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.52 Å. In the sixteenth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.29 Å. The C(7)-O(2) bond length is 1.25 Å. In the seventeenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(4) atom. The C(8)-N(2) bond length is 1.38 Å. The C(8)-H(4) bond length is 1.08 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(14), and one C(15) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(17), and one C(9) atom. In the third N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(3), and one C(4) atom. In the fourth N site, N(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(17), and one C(8) atom. In the fifth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(16) 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(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) 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 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(12) 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 single-bond geometry to one C(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. S(1) is bonded in an L-shaped geometry to one C(10) and one C(13) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 4 c1cn(-c2ccc(-n3ccnc3)s2)cn1 ,4 [O]C(=O)c1ccncc1C([O])=O. Metal clusters: 2 O=[C]O[Ni]1O[C]O[Ni](O[C]=O)O[C]O1. The MOF has largest included sphere 6.32 A, density 1.44 g/cm3, surface area 3651.73 m2/g, accessible volume 0.23 cm3/g