Cu6C21H16(N5I2)2(CH2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure consists of twenty-four 02329_fluka molecules inside a Cu6C21H16(N5I2)2 framework. In the Cu6C21H16(N5I2)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one N(1), one N(2), one I(1), and one I(2) atom. The Cu(1)-N(1) bond length is 2.06 Å. The Cu(1)-N(2) bond length is 2.07 Å. The Cu(1)-I(1) bond length is 2.65 Å. The Cu(1)-I(2) bond length is 2.62 Å. In the second Cu site, Cu(2) is bonded to one N(3), one I(1), and two equivalent I(2) atoms to form distorted corner-sharing CuI3N tetrahedra. The Cu(2)-N(3) bond length is 2.04 Å. The Cu(2)-I(1) bond length is 2.55 Å. Both Cu(2)-I(2) bond lengths are 2.59 Å. There are seven inequivalent C sites. In the first C site, C(9) is bonded in a bent 150 degrees geometry to two equivalent N(3) atoms. Both C(9)-N(3) bond lengths are 1.32 Å. In the second C site, C(7) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(3) atoms. The C(7)-C(7) bond length is 1.39 Å. Both C(7)-C(3) bond lengths are 1.41 Å. In the third C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one N(1) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-C(5) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.32 Å. In the fourth C site, C(2) is bonded in a water-like geometry to one C(1) and two equivalent H(1,2) atoms. Both C(2)-H(1,2) bond lengths are 0.96 Å. In the fifth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(2) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(2) bond length is 1.33 Å. In the sixth C site, C(4) is bonded in a water-like geometry to one C(3) and two equivalent H(3,4) atoms. Both C(4)-H(3,4) bond lengths are 0.96 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(1) atoms. The C(5)-C(5) bond length is 1.37 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.40 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), and one N(2) atom. The N(2)-N(2) bond length is 1.39 Å. In the third N site, N(3) is bonded in a linear geometry to one Cu(2) and one C(9) atom. There are two inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second I site, I(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. Linkers: 11 C1Cc2nnc3c4c(nnc(c24)C1)CCC3. Metal clusters: 36 [Cu]. The MOF has largest included sphere 7.15 A, density 2.07 g/cm3, surface area 2600.17 m2/g, accessible volume 0.23 cm3/g