Cu3C7N8H3ICH crystallizes in the monoclinic C2/m space group. The structure consists of four 02329_fluka molecules inside a Cu3C7N8H3I framework. In the Cu3C7N8H3I framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 150 degrees geometry to two equivalent N(1) and two equivalent I(1) atoms. Both Cu(1)-N(1) bond lengths are 1.89 Å. Both Cu(1)-I(1) bond lengths are 3.05 Å. In the second Cu site, Cu(2) is bonded to two equivalent N(4) and two equivalent I(1) atoms to form distorted edge-sharing CuI2N2 tetrahedra. Both Cu(2)-N(4) bond lengths are 1.98 Å. Both Cu(2)-I(1) bond lengths are 2.70 Å. In the third Cu site, Cu(3) is bonded in a distorted bent 150 degrees geometry to two equivalent N(2) and two equivalent I(1) atoms. Both Cu(3)-N(2) bond lengths are 1.90 Å. There is one shorter (2.70 Å) and one longer (3.38 Å) Cu(3)-I(1) bond length. There are four inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(1) bond length is 1.46 Å. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.40 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. The C(3)-H(1) bond length is 1.09 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 1.09 Å. In the fourth C site, C(1) is bonded in a distorted water-like geometry to one C(2), one N(1), and one N(4) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(4) bond length is 1.36 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(3), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.31 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 Cu(2), one C(1), and one N(3) atom. There are two 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. I(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. Linkers: 2 c1cc(C2=NN=N[N]2)cc(C2=NN=N[N]2)c1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 1.47 A, density 3.16 g/cm3, surface area 2423.00 m2/g, accessible volume 0.05 cm3/g