CuC4N3H4(CH3)2 crystallizes in the triclinic P-1 space group. The structure consists of twelve 02329_fluka molecules inside a CuC4N3H4 framework. In the CuC4N3H4 framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Cu(1)-N(3) bond length is 1.94 Å. The Cu(1)-N(7) bond length is 1.94 Å. The Cu(1)-N(8) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(6) atom. The Cu(2)-N(1) bond length is 1.95 Å. The Cu(2)-N(2) bond length is 1.94 Å. The Cu(2)-N(6) bond length is 1.94 Å. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one N(4), one N(5), and one N(9) atom. The Cu(3)-N(4) bond length is 1.93 Å. The Cu(3)-N(5) bond length is 1.97 Å. The Cu(3)-N(9) bond length is 1.94 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(3) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one C(1), one H(1), and one H(2) atom. The C(2)-H(1) bond length is 1.10 Å. The C(2)-H(2) bond length is 1.10 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(2), and one N(3) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-N(2) bond length is 1.34 Å. The C(4)-N(3) bond length is 1.36 Å. In the fourth C site, C(5) is bonded in a distorted water-like geometry to one C(4), one H(6), and one H(7) atom. The C(5)-H(6) bond length is 1.10 Å. The C(5)-H(7) bond length is 1.10 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one N(6) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-N(4) bond length is 1.34 Å. The C(7)-N(6) bond length is 1.36 Å. In the sixth C site, C(8) is bonded in a distorted water-like geometry to one C(7), one H(11), and one H(12) atom. The C(8)-H(11) bond length is 1.10 Å. The C(8)-H(12) bond length is 1.10 Å. In the seventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(5), and one N(6) atom. The C(10)-C(11) bond length is 1.49 Å. The C(10)-N(5) bond length is 1.34 Å. The C(10)-N(6) bond length is 1.36 Å. In the eighth C site, C(11) is bonded in a distorted water-like geometry to one C(10) and two equivalent H(16,17) atoms. Both C(11)-H(16,17) bond lengths are 1.10 Å. In the ninth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(7), and one N(9) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-N(7) bond length is 1.34 Å. The C(13)-N(9) bond length is 1.36 Å. In the tenth C site, C(14) is bonded in a distorted water-like geometry to one C(13), one H(21), and one H(22) atom. The C(14)-H(21) bond length is 1.10 Å. The C(14)-H(22) bond length is 1.10 Å. In the eleventh C site, C(16) is bonded in a distorted trigonal planar geometry to one C(17), one N(8), and one N(9) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-N(8) bond length is 1.34 Å. The C(16)-N(9) bond length is 1.36 Å. In the twelfth C site, C(17) is bonded in a distorted water-like geometry to one C(16), one H(26), and one H(27) atom. The C(17)-H(26) bond length is 1.10 Å. The C(17)-H(27) bond length is 1.10 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(2), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(2), one C(4), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(4) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cu(3), one C(7), and one N(5) atom. The N(4)-N(5) bond length is 1.39 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(3), one C(10), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(7) atom. In the seventh N site, N(7) is bonded in a 2-coordinate geometry to one Cu(1) and one C(13) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one Cu(1) and one C(16) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(3), one C(13), and one C(16) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) 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(6) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(16,17) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(21) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(22) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(26) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(27) is bonded in a single-bond geometry to one C(17) atom. Linkers: 5 CCC1=NN=C(CC)[N]1 ,1 CCC1=NC(CC)=N[N]1. Metal clusters: 3 N1=N[Cu]=NN=[Cu]1. The MOF has largest included sphere 5.94 A, density 1.18 g/cm3, surface area 5033.81 m2/g, accessible volume 0.45 cm3/g