HgC20H16S2(N3I)2 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four HgC20H16S2(N3I)2 clusters. Hg(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent N(1) and two equivalent I(1) atoms. Both Hg(1)-N(1) bond lengths are 2.46 Å. Both Hg(1)-I(1) bond lengths are 2.69 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(1) atom. The C(1)-C(4) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(3) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(3) bond length is 1.09 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.47 Å. The C(4)-C(8) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(2) atom. The C(5)-C(7) bond length is 1.40 Å. The C(5)-N(2) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one N(2), one N(3), and one S(1) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-N(3) bond length is 1.35 Å. The C(6)-S(1) bond length is 1.75 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) 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 single-bond geometry to one C(4) and one H(5) atom. 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 1.34 Å. The C(9)-H(6) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted water-like geometry to one H(7), one H(8), and one S(1) atom. The C(10)-H(7) bond length is 1.10 Å. The C(10)-H(8) bond length is 1.10 Å. The C(10)-S(1) bond length is 1.81 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Hg(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(6) and one C(9) atom. There are eight 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(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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. S(1) is bonded in a water-like geometry to one C(10) and one C(6) atom. I(1) is bonded in a single-bond geometry to one Hg(1) atom. Linkers: 1 c1cncc(-c2ccnc(SCCSc3nccc(-c4cccnc4)n3)n2)c1 ,2 [c]1ccncc1-c1ccnc(SCCSc2nccc(-c3cccnc3)n2)n1. Metal clusters: . The MOF has largest included sphere 2.26 A, density 2.31 g/cm3, surface area 3283.64 m2/g, accessible volume 0.12 cm3/g