CuC3N4H4O3 crystallizes in the triclinic P-1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(12), one N(7), one O(1), and one O(7) atom. The Cu(1)-N(1) bond length is 1.99 Å. The Cu(1)-N(12) bond length is 1.98 Å. The Cu(1)-N(7) bond length is 1.96 Å. The Cu(1)-O(1) bond length is 2.07 Å. The Cu(1)-O(7) bond length is 2.39 Å. In the second Cu site, Cu(2) is bonded in a trigonal bipyramidal geometry to one N(10), one N(2), one N(8), one O(2), and one O(8) atom. The Cu(2)-N(10) bond length is 1.98 Å. The Cu(2)-N(2) bond length is 1.99 Å. The Cu(2)-N(8) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 2.07 Å. The Cu(2)-O(8) bond length is 2.39 Å. In the third Cu site, Cu(3) is bonded in a trigonal bipyramidal geometry to one N(11), one N(3), one N(9), one O(3), and one O(9) atom. The Cu(3)-N(11) bond length is 1.98 Å. The Cu(3)-N(3) bond length is 1.99 Å. The Cu(3)-N(9) bond length is 1.96 Å. The Cu(3)-O(3) bond length is 2.07 Å. The Cu(3)-O(9) bond length is 2.39 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(10), and one N(4) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(10) bond length is 1.36 Å. The C(1)-N(4) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(11), one N(2), and one N(5) atom. The C(2)-N(11) bond length is 1.36 Å. The C(2)-N(2) bond length is 1.35 Å. The C(2)-N(5) bond length is 1.36 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(12), one N(3), and one N(6) atom. The C(3)-N(12) bond length is 1.36 Å. The C(3)-N(3) bond length is 1.35 Å. The C(3)-N(6) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one N(10) and one N(7) atom. The C(4)-N(10) bond length is 1.36 Å. The C(4)-N(7) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted water-like geometry to one N(11) and one N(8) atom. The C(5)-N(11) bond length is 1.36 Å. The C(5)-N(8) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a distorted water-like geometry to one N(12) and one N(9) atom. The C(6)-N(12) bond length is 1.36 Å. The C(6)-N(9) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(7)-O(1) bond length is 1.31 Å. The C(7)-O(4) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. The C(8)-O(2) bond length is 1.31 Å. The C(8)-O(5) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. The C(9)-O(3) bond length is 1.31 Å. The C(9)-O(6) bond length is 1.24 Å. There are twelve 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 N(7) atom. The N(1)-N(7) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(2), and one N(8) atom. The N(2)-N(8) bond length is 1.35 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(3), and one N(9) atom. The N(3)-N(9) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to one C(1), one H(10), and one H(7) atom. The N(4)-H(10) bond length is 1.04 Å. The N(4)-H(7) bond length is 1.02 Å. In the fifth N site, N(5) is bonded in a trigonal non-coplanar geometry to one C(2), one H(11), and one H(8) atom. The N(5)-H(11) bond length is 1.04 Å. The N(5)-H(8) bond length is 1.02 Å. In the sixth N site, N(6) is bonded in a trigonal non-coplanar geometry to one C(3), one H(12), and one H(9) atom. The N(6)-H(12) bond length is 1.04 Å. The N(6)-H(9) bond length is 1.02 Å. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cu(1), one C(4), and one N(1) atom. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Cu(2), one C(5), and one N(2) atom. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Cu(3), one C(6), and one N(3) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(1), and one C(4) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(2), and one C(5) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), and one C(6) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(7) atom. The H(1)-O(1) bond length is 1.66 Å. The H(1)-O(7) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(8) atom. The H(2)-O(2) bond length is 1.66 Å. The H(2)-O(8) bond length is 1.00 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) and one O(9) atom. The H(3)-O(3) bond length is 1.66 Å. The H(3)-O(9) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(7) atom. The H(4)-O(7) bond length is 0.98 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. The H(5)-O(8) bond length is 0.98 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(9) atom. The H(6)-O(9) bond length is 0.98 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(5) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(6) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(5) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(6) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one C(7), and one H(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(2), one C(8), and one H(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cu(3), one C(9), and one H(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Cu(1), one H(1), and one H(4) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Cu(2), one H(2), and one H(5) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Cu(3), one H(3), and one H(6) atom. Linkers: 1 NC1=NN=C(C([O])=O)[N]1 ,1 NC1=[N]=C(N=N1)C(=O)[O] ,4 NC1=NC(C([O])=O)=N[N]1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 6.46 A, density 1.83 g/cm3, surface area 3002.97 m2/g, accessible volume 0.19 cm3/g