Cu3C8N5H6S3 crystallizes in the monoclinic Pc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(2), one N(3), and two equivalent S(1) atoms to form CuS2N2 tetrahedra that share corners with two equivalent Cu(1)S2N2 tetrahedra and corners with two equivalent Cu(2)S3N tetrahedra. The Cu(1)-N(2) bond length is 1.89 Å. The Cu(1)-N(3) bond length is 1.88 Å. Both Cu(1)-S(1) bond lengths are 2.34 Å. In the second Cu site, Cu(2) is bonded to one N(4), one S(1), and two equivalent S(2) atoms to form CuS3N tetrahedra that share corners with two equivalent Cu(1)S2N2 tetrahedra and corners with two equivalent Cu(2)S3N tetrahedra. The Cu(2)-N(4) bond length is 2.01 Å. The Cu(2)-S(1) bond length is 2.28 Å. Both Cu(2)-S(2) bond lengths are 2.35 Å. In the third Cu site, Cu(3) is bonded to one N(1), one N(5), and two equivalent S(3) atoms to form distorted corner-sharing CuS2N2 tetrahedra. The Cu(3)-N(1) bond length is 1.89 Å. The Cu(3)-N(5) bond length is 2.01 Å. There is one shorter (2.36 Å) and one longer (2.37 Å) Cu(3)-S(3) bond length. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one S(1) atom. The C(1)-N(1) bond length is 1.18 Å. The C(1)-S(1) bond length is 1.65 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one N(2) and one S(2) atom. The C(2)-N(2) bond length is 1.18 Å. The C(2)-S(2) bond length is 1.65 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one N(3) and one S(3) atom. The C(3)-N(3) bond length is 1.18 Å. The C(3)-S(3) bond length is 1.64 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(1) atom. The C(4)-N(4) bond length is 1.34 Å. The C(4)-N(5) bond length is 1.34 Å. The C(4)-H(1) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one C(7), and one N(5) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-C(7) bond length is 1.40 Å. The C(5)-N(5) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one H(2), one H(3), and one H(4) atom. The C(6)-H(2) bond length is 1.10 Å. The C(6)-H(3) bond length is 1.10 Å. The C(6)-H(4) bond length is 1.10 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(5) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(4), and one H(6) atom. The C(8)-N(4) bond length is 1.36 Å. The C(8)-H(6) bond length is 1.09 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(3) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(1) and one C(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Cu(1) and one C(3) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(4), and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(4), and one C(5) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(2), two equivalent Cu(1), and one C(1) atom to form corner-sharing SCu3C tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(2) and one C(2) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(3) and one C(3) atom. Linkers: 2 Cc1ccncn1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 2.07 A, density 2.33 g/cm3, surface area 3393.35 m2/g, accessible volume 0.09 cm3/g