CuC12N3H5O4 crystallizes in the tetragonal I4/m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(10), one O(12), and one O(7) atom. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(10) bond length is 1.97 Å. The Cu(1)-O(12) bond length is 1.95 Å. The Cu(1)-O(7) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(11), one O(2), one O(8), and one O(9) atom. The Cu(2)-O(11) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 1.95 Å. The Cu(2)-O(8) bond length is 1.97 Å. The Cu(2)-O(9) bond length is 1.96 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Cu(3)-O(3) bond lengths are 1.96 Å. Both Cu(3)-O(6) bond lengths are 1.96 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cu(4)-O(4) bond lengths are 1.95 Å. Both Cu(4)-O(5) bond lengths are 1.96 Å. There are thirty-six inequivalent C sites. In the first C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(24), and one N(6) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.37 Å. The C(19)-N(6) bond length is 1.46 Å. In the second C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(9) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(9) bond length is 0.95 Å. In the third 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 1.38 Å. The C(21)-C(25) bond length is 1.47 Å. In the fourth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(10) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(10) bond length is 0.95 Å. In the fifth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.51 Å. In the sixth C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1,2) atom. The C(2)-H(1,2) bond length is 0.95 Å. In the seventh C site, C(3) is bonded in a single-bond geometry to one N(1) atom. The C(3)-N(1) bond length is 1.40 Å. In the eighth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(1,2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(1,2) bond length is 0.95 Å. In the ninth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.50 Å. In the tenth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the eleventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.26 Å. In the twelfth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(1), and one H(4) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-N(1) bond length is 1.34 Å. The C(9)-H(4) bond length is 0.95 Å. In the fourteenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one N(3) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-N(3) bond length is 1.38 Å. In the fifteenth 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 1.39 Å. The C(11)-C(16) bond length is 1.42 Å. In the sixteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.43 Å. The C(12)-H(5) bond length is 0.95 Å. In the seventeenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-C(17) bond length is 1.44 Å. In the eighteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one H(6) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(6) bond length is 0.95 Å. In the nineteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(27) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(27) bond length is 1.44 Å. In the twentieth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one H(7) atom. The C(16)-H(7) bond length is 0.95 Å. In the twenty-first C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(18), and one N(4) atom. The C(17)-C(18) bond length is 1.34 Å. The C(17)-N(4) bond length is 1.37 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-C(26) bond length is 1.50 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(11) atom. The C(24)-H(11) bond length is 0.95 Å. In the twenty-fourth C site, C(25) is bonded in a bent 120 degrees geometry to one C(21), one O(7), and one O(8) atom. The C(25)-O(7) bond length is 1.27 Å. The C(25)-O(8) bond length is 1.25 Å. In the twenty-fifth C site, C(26) is bonded in a bent 120 degrees geometry to one C(23), one O(5), and one O(6) atom. The C(26)-O(5) bond length is 1.26 Å. The C(26)-O(6) bond length is 1.26 Å. In the twenty-sixth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(15), one C(28), and one N(9) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-N(9) bond length is 1.38 Å. In the twenty-seventh C site, C(28) is bonded in a 2-coordinate geometry to one C(27), one N(8), and one H(12) atom. The C(28)-N(8) bond length is 1.34 Å. The C(28)-H(12) bond length is 0.95 Å. In the twenty-eighth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(30), one C(34), and one N(8) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-C(34) bond length is 1.40 Å. The C(29)-N(8) bond length is 1.41 Å. In the twenty-ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(13) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-H(13) bond length is 0.95 Å. In the thirtieth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(35) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(35) bond length is 1.51 Å. In the thirty-first C site, C(32) is bonded in a distorted single-bond geometry to one C(31), one C(33), and one H(14) atom. The C(32)-C(33) bond length is 1.36 Å. The C(32)-H(14) bond length is 0.95 Å. In the thirty-second C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(36) bond length is 1.49 Å. In the thirty-third C site, C(34) is bonded in a distorted single-bond geometry to one C(29), one C(33), and one H(15) atom. The C(34)-H(15) bond length is 0.95 Å. In the thirty-fourth C site, C(35) is bonded in a bent 120 degrees geometry to one C(31), one O(11), and one O(12) atom. The C(35)-O(11) bond length is 1.26 Å. The C(35)-O(12) bond length is 1.25 Å. In the thirty-fifth C site, C(36) is bonded in a bent 120 degrees geometry to one C(33), one O(10), and one O(9) atom. The C(36)-O(10) bond length is 1.24 Å. The C(36)-O(9) bond length is 1.27 Å. In the thirty-sixth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(6), and one H(8) atom. The C(18)-N(6) bond length is 1.31 Å. The C(18)-H(8) bond length is 0.95 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(3), one C(9), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a single-bond geometry to one N(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(10) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one C(17) and one N(5) atom. The N(4)-N(5) bond length is 1.35 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4) and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the sixth N site, N(6) is bonded in a distorted single-bond geometry to one C(18), one C(19), and one N(5) atom. In the seventh N site, N(7) is bonded in a single-bond geometry to one N(8) atom. The N(7)-N(8) bond length is 1.38 Å. In the eighth N site, N(8) is bonded in a distorted bent 120 degrees geometry to one C(28), one C(29), and one N(7) atom. In the ninth N site, N(9) is bonded in a single-bond geometry to one C(27) atom. There are fourteen 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) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(34) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(3) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(4) and one C(26) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(26) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1) and one C(25) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(25) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(36) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(36) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cu(2) and one C(35) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(35) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-n2cc(-c3cc(-c4cn(-c5cc(C([O])=O)cc(C([O])=O)c5)nn4)cc(-c4cn(-c5cc(C([O])=O)cc(C([O])=O)c5)nn4)c3)nn2)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 18.51 A, density 0.60 g/cm3, surface area 3849.76 m2/g, accessible volume 1.31 cm3/g