CuC13N4H4S2O5 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a square pyramidal geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Cu(1)-O(3) bond length is 2.16 Å. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are eight inequivalent C sites. In the first C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. Both C(6)-C(2) bond lengths are 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the second C site, C(7) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(3) atoms. The C(7)-C(8) bond length is 1.49 Å. Both C(7)-C(3) bond lengths are 1.40 Å. In the third C site, C(8) is bonded in a 5-coordinate geometry to one C(7), two equivalent C(4), and two equivalent C(5) atoms. Both C(8)-C(4) bond lengths are 1.39 Å. Both C(8)-C(5) bond lengths are 1.39 Å. In the fourth C site, C(5) is bonded in a 1-coordinate geometry to one C(8) and one N(2) atom. The C(5)-N(2) bond length is 1.42 Å. In the fifth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the sixth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.39 Å. In the seventh C site, C(3) is bonded in a single-bond geometry to one C(2), one C(7), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the eighth C site, C(4) is bonded in a 1-coordinate geometry to one C(8) and one N(1) atom. The C(4)-N(1) bond length is 1.47 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(4) and one S(1) atom. The N(1)-S(1) bond length is 1.60 Å. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(5) and one S(1) atom. The N(2)-S(1) bond length is 1.63 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one O(3) atom. The H(3)-O(3) bond length is 0.85 Å. In the second H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(6) atom. S(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one H(3) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 7 [N]1S[N][C@]23C45[C@]67[N]S[N][C@]68C6([C@]12[C@@]61[N]S[N][C@]431)[C@@]81[N]S[N][C@@]571.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,2 [N]1S[N][C@]23C45[C@@]67[N]S[N][C@@]68C6([C@]12[C@@]61[N]S[N][C@@]413)[C@]81[N]S[N][C@@]517.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 9 O[Cu]1234O[C]O[Cu]1(O)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.22 A, density 1.07 g/cm3, surface area 3423.23 m2/g, accessible volume 0.65 cm3/g