CuH16(C7N3)4(CH)8 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixty-four 02329_fluka molecules inside a CuH16(C7N3)4 framework. In each CuH16(C7N3)4 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(6) atoms. Both Cu(1)-N(3) bond lengths are 2.01 Å. Both Cu(1)-N(6) bond lengths are 2.01 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(1)-N(2) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(16), one C(4), and one N(1) atom. The C(3)-C(16) bond length is 1.40 Å. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(1) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.43 Å. The C(4)-C(9) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.43 Å. The C(8)-H(6) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one N(4) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-N(4) bond length is 1.44 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(16) bond length is 1.43 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-H(10) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(3) atom. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(17)-N(5) bond length is 1.31 Å. The C(17)-N(6) bond length is 1.37 Å. The C(17)-H(11) bond length is 0.93 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(12) atom. The C(18)-N(4) bond length is 1.33 Å. The C(18)-N(6) bond length is 1.33 Å. The C(18)-H(12) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(1) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(10), one C(18), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one C(17) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(17), and one C(18) 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(5) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. Linkers: 15 c1ccc2c(-n3cncn3)c3ccccc3c(-n3cncn3)c2c1 ,1 [CH]1N=C[N]N1c1c2ccccc2c(-n2cncn2)c2ccccc12. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.56 A, density 1.04 g/cm3, surface area 4960.15 m2/g, accessible volume 0.51 cm3/g