NiC10H12(N9S)2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiC10H12(N9S)2 clusters. Ni(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(8), and two equivalent N(9) atoms. Both Ni(1)-N(1) bond lengths are 2.09 Å. Both Ni(1)-N(8) bond lengths are 2.11 Å. Both Ni(1)-N(9) bond lengths are 2.02 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.34 Å. The C(1)-H(1) bond length is 1.08 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(5), one N(8), and one H(2) atom. The C(2)-N(5) bond length is 1.34 Å. The C(2)-N(8) bond length is 1.33 Å. The C(2)-H(2) bond length is 1.08 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(4), one H(3), and one H(4) atom. The C(3)-N(4) bond length is 1.46 Å. The C(3)-H(3) bond length is 1.10 Å. The C(3)-H(4) bond length is 1.09 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one N(5), one H(5), and one H(6) atom. The C(4)-N(5) bond length is 1.46 Å. The C(4)-H(5) bond length is 1.10 Å. The C(4)-H(6) bond length is 1.10 Å. In the fifth C site, C(5) is bonded in a distorted linear geometry to one N(9) and one S(1) atom. The C(5)-N(9) bond length is 1.19 Å. The C(5)-S(1) bond length is 1.62 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) 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 distorted trigonal planar geometry to one C(1), one C(3), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the sixth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(2), and one N(7) atom. In the ninth N site, N(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(5) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. S(1) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 c1nnnn1CCn1cnnn1. Metal clusters: 2 [Ni]. The MOF has largest included sphere 2.99 A, density 1.69 g/cm3, surface area 4319.90 m2/g, accessible volume 0.12 cm3/g