Cu2H20(C4N3)5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to one N(10), one N(12), one N(2), and one N(8) atom. The Cu(1)-N(10) bond length is 1.99 Å. The Cu(1)-N(12) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 2.04 Å. The Cu(1)-N(8) bond length is 2.08 Å. In the second Cu site, Cu(2) is bonded in a distorted tetrahedral geometry to one N(1), one N(11), one N(4), and one N(7) atom. The Cu(2)-N(1) bond length is 1.99 Å. The Cu(2)-N(11) bond length is 1.99 Å. The Cu(2)-N(4) bond length is 1.99 Å. The Cu(2)-N(7) bond length is 2.05 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one C(9), and one N(1) atom. The C(1)-C(3) bond length is 1.32 Å. The C(1)-C(9) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(2) atom. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(3), and one H(1) atom. The C(3)-N(3) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(2) atom. The C(4)-N(4) bond length is 1.35 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one N(5) atom. The C(5)-C(7) bond length is 1.48 Å. The C(5)-N(1) bond length is 1.34 Å. The C(5)-N(5) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one N(6) atom. The C(6)-C(8) bond length is 1.48 Å. The C(6)-N(2) bond length is 1.35 Å. The C(6)-N(6) bond length is 1.32 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(5) and three equivalent H(3,4,5) atoms. All C(7)-H(3,4,5) bond lengths are 0.96 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(6); one H(8); and two equivalent H(6,7) atoms. The C(8)-H(8) bond length is 0.96 Å. Both C(8)-H(6,7) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(1), one C(12), and one N(7) atom. The C(9)-C(12) bond length is 1.37 Å. The C(9)-N(7) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one N(8) atom. The C(10)-N(8) bond length is 1.32 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(11), one C(14), and one N(9) atom. The C(11)-C(11) bond length is 1.49 Å. The C(11)-C(14) bond length is 1.37 Å. The C(11)-N(9) bond length is 1.31 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(10), and one H(9) atom. The C(12)-N(10) bond length is 1.32 Å. The C(12)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(10) atom. The C(13)-N(11) bond length is 1.33 Å. The C(13)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(12), and one H(11) atom. The C(14)-N(12) bond length is 1.31 Å. The C(14)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(18), one N(13), and one N(7) atom. The C(15)-C(18) bond length is 1.48 Å. The C(15)-N(13) bond length is 1.34 Å. The C(15)-N(7) bond length is 1.35 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(19), one N(14), and one N(8) atom. The C(16)-C(19) bond length is 1.46 Å. The C(16)-N(14) bond length is 1.33 Å. The C(16)-N(8) bond length is 1.36 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(20), one N(15), and one N(9) atom. The C(17)-C(20) bond length is 1.49 Å. The C(17)-N(15) bond length is 1.30 Å. The C(17)-N(9) bond length is 1.34 Å. In the eighteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(15) and three equivalent H(12,13,14) atoms. All C(18)-H(12,13,14) bond lengths are 0.96 Å. In the nineteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(16) and three equivalent H(15,16,17) atoms. All C(19)-H(15,16,17) bond lengths are 0.96 Å. In the twentieth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(17) and three equivalent H(18,19,20) atoms. All C(20)-H(18,19,20) bond lengths are 0.96 Å. There are fifteen inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(6) atom. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one C(3) and one N(5) atom. The N(3)-N(5) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(4), and one N(6) atom. The N(4)-N(6) bond length is 1.32 Å. In the fifth N site, N(5) is bonded in a distorted bent 120 degrees geometry to one C(5) and one N(3) atom. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one C(6) and one N(4) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(2), one C(15), and one C(9) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(16) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(11) and one C(17) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(12), and one N(13) atom. The N(10)-N(13) bond length is 1.34 Å. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(13), and one N(14) atom. The N(11)-N(14) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(14), and one N(15) atom. The N(12)-N(15) bond length is 1.35 Å. In the thirteenth N site, N(13) is bonded in a distorted bent 120 degrees geometry to one C(15) and one N(10) atom. In the fourteenth N site, N(14) is bonded in a bent 120 degrees geometry to one C(16) and one N(11) atom. In the fifteenth N site, N(15) is bonded in a distorted bent 120 degrees geometry to one C(17) and one N(12) atom. There are eleven 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. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12,13,14) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(15,16,17) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(18,19,20) is bonded in a single-bond geometry to one C(20) atom. Linkers: 7 Cc1nncc(-c2cnnc(C)n2)n1 ,1 CC1=N[C](c2cnnc(C)n2)C=N[N]1 ,2 CC1=N/C(=C2/C=N[N]C(C)=N2)C=N[N]1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 6.31 A, density 1.08 g/cm3, surface area 4510.86 m2/g, accessible volume 0.55 cm3/g