NiC18H12(N3S)2 is Indium-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four NiC18H12(N3S)2 clusters. Ni(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent S(1) atoms. Both Ni(1)-N(1) bond lengths are 2.10 Å. Both Ni(1)-N(3) bond lengths are 2.07 Å. Both Ni(1)-S(1) bond lengths are 2.42 Å. There are nine 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 1.48 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(2) atom. The C(2)-C(5) bond length is 1.41 Å. The C(2)-N(2) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to 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 fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one S(1) atom. The C(4)-N(1) bond length is 1.38 Å. The C(4)-N(2) bond length is 1.35 Å. The C(4)-S(1) bond length is 1.71 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) 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 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 distorted single-bond geometry to one C(1) and one H(4) atom. The C(7)-H(4) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(5) atom. The C(8)-N(3) bond length is 1.34 Å. The C(8)-H(5) bond length is 1.09 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(6) atom. The C(9)-N(3) bond length is 1.35 Å. The C(9)-H(6) bond length is 1.09 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(8), and one C(9) atom. There are six 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(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. S(1) is bonded in an L-shaped geometry to one Ni(1) and one C(4) atom. Linkers: 8 S=C1N=C[CH]C(c2ccncc2)=N1. Metal clusters: 4 [Ni]. The MOF has largest included sphere 4.61 A, density 1.15 g/cm3, surface area 4202.21 m2/g, accessible volume 0.37 cm3/g