CuH20(C5N3)4 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 rectangular see-saw-like geometry to one N(1), one N(10), one N(4), and one N(7) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-N(10) bond length is 2.03 Å. The Cu(1)-N(4) bond length is 2.01 Å. The Cu(1)-N(7) bond length is 2.02 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(13) and two equivalent N(16) atoms. Both Cu(2)-N(13) bond lengths are 2.03 Å. Both Cu(2)-N(16) bond lengths are 2.03 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.28 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 1.30 Å. The C(2)-N(3) bond length is 1.34 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(12), one N(3), one H(3), and one H(4) atom. The C(3)-C(12) bond length is 1.47 Å. The C(3)-N(3) bond length is 1.48 Å. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.97 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(5) atom. The C(4)-N(4) bond length is 1.33 Å. The C(4)-N(5) bond length is 1.33 Å. The C(4)-H(5) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(6) atom. The C(5)-N(4) bond length is 1.36 Å. The C(5)-N(6) bond length is 1.31 Å. The C(5)-H(6) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(14), one N(5), one H(7), and one H(8) atom. The C(6)-C(14) bond length is 1.48 Å. The C(6)-N(5) bond length is 1.44 Å. The C(6)-H(7) bond length is 0.97 Å. The C(6)-H(8) bond length is 0.97 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(9) atom. The C(7)-N(7) bond length is 1.33 Å. The C(7)-N(8) bond length is 1.30 Å. The C(7)-H(9) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(10) atom. The C(8)-N(7) bond length is 1.36 Å. The C(8)-N(9) bond length is 1.29 Å. The C(8)-H(10) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(10); one N(8); and two equivalent H(11,12) atoms. The C(9)-C(10) bond length is 1.51 Å. The C(9)-N(8) bond length is 1.43 Å. Both C(9)-H(11,12) bond lengths are 0.97 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-C(15) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(13) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(13) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(3) atom. The C(12)-C(13) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(14) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-H(14) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(6) atom. The C(14)-C(15) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(15) atom. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(16) atom. The C(16)-N(10) bond length is 1.36 Å. The C(16)-N(11) bond length is 1.34 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(17) atom. The C(17)-N(10) bond length is 1.31 Å. The C(17)-N(12) bond length is 1.33 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(19), one N(12), one H(18), and one H(19) atom. The C(18)-C(19) bond length is 1.50 Å. The C(18)-N(12) bond length is 1.44 Å. The C(18)-H(18) bond length is 0.97 Å. The C(18)-H(19) bond length is 0.97 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.36 Å. The C(19)-C(24) bond length is 1.42 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(20) atom. The C(20)-C(21) bond length is 1.43 Å. The C(20)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(25) atom. The C(21)-C(22) bond length is 1.36 Å. The C(21)-C(25) bond length is 1.52 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(21) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-C(28) bond length is 1.52 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(22) atom. The C(24)-H(22) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal non-coplanar geometry to one C(21), one N(18), one H(23), and one H(24) atom. The C(25)-N(18) bond length is 1.43 Å. The C(25)-H(23) bond length is 0.97 Å. The C(25)-H(24) bond length is 0.97 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one N(16), one N(18), and one H(25) atom. The C(26)-N(16) bond length is 1.28 Å. The C(26)-N(18) bond length is 1.31 Å. The C(26)-H(25) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one N(16), one N(17), and one H(26) atom. The C(27)-N(16) bond length is 1.33 Å. The C(27)-N(17) bond length is 1.29 Å. The C(27)-H(26) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal non-coplanar geometry to one C(23); one N(15); and two equivalent H(27,28) atoms. The C(28)-N(15) bond length is 1.44 Å. Both C(28)-H(27,28) bond lengths are 0.97 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(29) atom. The C(29)-N(13) bond length is 1.36 Å. The C(29)-N(14) bond length is 1.31 Å. The C(29)-H(29) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(30) atom. The C(30)-N(13) bond length is 1.34 Å. The C(30)-N(15) bond length is 1.31 Å. The C(30)-H(30) bond length is 0.93 Å. There are eighteen 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 C(2) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(1) and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(4), and one C(5) atom. In the fifth N site, N(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one C(6), and one N(6) atom. The N(5)-N(6) bond length is 1.37 Å. In the sixth N site, N(6) is bonded in a distorted water-like geometry to one C(5) and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(7), and one C(8) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(9) atom. The N(8)-N(9) bond length is 1.34 Å. In the ninth N site, N(9) is bonded in a distorted water-like geometry to one C(8) and one N(8) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(17) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one C(16) and one N(12) atom. The N(11)-N(12) bond length is 1.38 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one C(17), one C(18), and one N(11) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Cu(2), one C(29), and one C(30) atom. In the fourteenth N site, N(14) is bonded in a water-like geometry to one C(29) and one N(15) atom. The N(14)-N(15) bond length is 1.36 Å. In the fifteenth N site, N(15) is bonded in a 2-coordinate geometry to one C(28), one C(30), and one N(14) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Cu(2), one C(26), and one C(27) atom. In the seventeenth N site, N(17) is bonded in a distorted water-like geometry to one C(27) and one N(18) atom. The N(17)-N(18) bond length is 1.36 Å. In the eighteenth N site, N(18) is bonded in a 3-coordinate geometry to one C(25), one C(26), and one N(17) atom. There are twenty-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(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) 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(8) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(11,12) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(24) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(25) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(25) atom. In the twenty-fourth H site, H(25) is bonded in a single-bond geometry to one C(26) atom. In the twenty-fifth H site, H(26) is bonded in a single-bond geometry to one C(27) atom. In the twenty-sixth H site, H(27,28) is bonded in a single-bond geometry to one C(28) atom. In the twenty-seventh H site, H(29) is bonded in a single-bond geometry to one C(29) atom. In the twenty-eighth H site, H(30) is bonded in a single-bond geometry to one C(30) atom. Linkers: 2 [CH]1N=C[N]N1Cc1cc(CN2[CH]N=C[N]2)cc(Cn2cncn2)c1 ,6 [CH]1N=C[N]N1Cc1cc(CN2[CH]N=C[N]2)cc(CN2[CH]N=C[N]2)c1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 5.89 A, density 1.00 g/cm3, surface area 4804.01 m2/g, accessible volume 0.50 cm3/g