Cu3C6N11H9ICH3 crystallizes in the monoclinic C2 space group. The structure consists of four 02329_fluka molecules inside a Cu3C6N11H9I framework. In the Cu3C6N11H9I framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one C(1), one N(1), one N(11), and one I(2) atom. The Cu(1)-C(1) bond length is 1.85 Å. The Cu(1)-N(1) bond length is 2.06 Å. The Cu(1)-N(11) bond length is 2.05 Å. The Cu(1)-I(2) bond length is 2.74 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one N(10), one N(2), one N(7), and one I(1) atom. The Cu(2)-N(10) bond length is 2.03 Å. The Cu(2)-N(2) bond length is 2.04 Å. The Cu(2)-N(7) bond length is 1.87 Å. The Cu(2)-I(1) bond length is 2.72 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one N(3), one N(6), one N(8), one N(9), and one I(1) atom. The Cu(3)-N(3) bond length is 1.96 Å. The Cu(3)-N(6) bond length is 1.95 Å. The Cu(3)-N(8) bond length is 2.07 Å. The Cu(3)-N(9) bond length is 2.08 Å. The Cu(3)-I(1) bond length is 3.07 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Cu(1) and one N(7) atom. The C(1)-N(7) bond length is 1.18 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(5), one N(10), and one N(3) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-N(10) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(6), one N(11), and one N(6) atom. The C(3)-C(6) bond length is 1.50 Å. The C(3)-N(11) bond length is 1.33 Å. The C(3)-N(6) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(6), one H(3), one H(4), and one H(5) atom. The C(4)-C(6) bond length is 1.52 Å. The C(4)-H(3) bond length is 1.10 Å. The C(4)-H(4) bond length is 1.10 Å. The C(4)-H(5) bond length is 1.10 Å. In the fifth C site, C(5) is bonded in a distorted water-like geometry to one C(2), one N(8), and one H(6) atom. The C(5)-N(8) bond length is 1.49 Å. The C(5)-H(6) bond length is 1.10 Å. In the sixth C site, C(6) is bonded in a 4-coordinate geometry to one C(3), one C(4), one N(9), and one H(7) atom. The C(6)-N(9) bond length is 1.50 Å. The C(6)-H(7) bond length is 1.10 Å. There are eleven inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one N(11), and one N(4) atom. The N(1)-N(11) bond length is 1.36 Å. The N(1)-N(4) bond length is 1.32 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one N(10), and one N(5) atom. The N(2)-N(10) bond length is 1.37 Å. The N(2)-N(5) bond length is 1.32 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(3), one C(2), and one N(5) atom. The N(3)-N(5) bond length is 1.34 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(1) and one N(6) atom. The N(4)-N(6) bond length is 1.34 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(2) and one N(3) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(3), one C(3), and one N(4) atom. In the seventh N site, N(7) is bonded in a linear geometry to one Cu(2) and one C(1) atom. In the eighth N site, N(8) is bonded to one Cu(3), one C(5), one H(1), and one H(2) atom to form distorted corner-sharing NCuH2C tetrahedra. The N(8)-H(1) bond length is 1.02 Å. The N(8)-H(2) bond length is 1.03 Å. In the ninth N site, N(9) is bonded to one Cu(3), one C(6), one H(11), and one H(12) atom to form distorted corner-sharing NCuH2C tetrahedra. The N(9)-H(11) bond length is 1.02 Å. The N(9)-H(12) bond length is 1.02 Å. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Cu(2), one C(2), and one N(2) atom. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cu(1), one C(3), and one N(1) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) 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(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one N(9) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one N(9) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cu(2) and two equivalent Cu(3) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Cu(1) atoms. Linkers: 4 C[C@H](N)C1=NN=N[N]1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 1.97 A, density 2.57 g/cm3, surface area 3064.10 m2/g, accessible volume 0.11 cm3/g