CuC21N4H16O5 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. There is one shorter (2.49 Å) and one longer (2.50 Å) Cu(1)-O(1) bond length. Both Cu(1)-O(3) bond lengths are 1.98 Å. There are eleven inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(6) atom. The C(9)-C(1) bond length is 1.50 Å. The C(9)-C(11) bond length is 1.40 Å. The C(9)-C(6) bond length is 1.40 Å. In the second C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(8), and one H(7) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(8) bond length is 1.41 Å. The C(10)-H(7) bond length is 1.09 Å. In the third C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one H(8) atom. The C(11)-H(8) bond length is 1.09 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(2), and one O(3) atom. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.29 Å. In the fifth C site, C(2) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(2)-C(5) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.41 Å. The C(2)-C(8) bond length is 1.46 Å. In the sixth C site, C(3) is bonded in a tetrahedral geometry to two equivalent N(2), one H(1), and one H(2) atom. Both C(3)-N(2) bond lengths are 1.45 Å. The C(3)-H(1) bond length is 1.09 Å. The C(3)-H(2) bond length is 1.10 Å. In the seventh C site, C(4) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(3) atom. The C(4)-C(6) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.41 Å. The C(4)-H(3) bond length is 1.09 Å. In the eighth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(4) atom. The C(5)-N(2) bond length is 1.36 Å. The C(5)-H(4) bond length is 1.08 Å. In the ninth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one H(5) atom. The C(6)-H(5) bond length is 1.09 Å. In the tenth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(6) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(6) bond length is 1.08 Å. In the eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(4) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. There are nine 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(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(1) and one O(2) atom. The H(9)-O(1) bond length is 1.00 Å. The H(9)-O(2) bond length is 1.68 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Cu(1) and two equivalent H(9) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one C(1) and one H(9) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cnn(Cn3cc(-c4ccc(C([O])=O)cc4)cn3)c2)cc1. Metal clusters: 4 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 6.37 A, density 1.15 g/cm3, surface area 4350.27 m2/g, accessible volume 0.44 cm3/g