MoCu3C17N6H12S3O crystallizes in the triclinic P-1 space group. Mo(1) is bonded in a distorted single-bond geometry to one S(1), one S(2), one S(3), and one O(1) atom. The Mo(1)-S(1) bond length is 2.28 Å. The Mo(1)-S(2) bond length is 2.27 Å. The Mo(1)-S(3) bond length is 2.28 Å. The Mo(1)-O(1) bond length is 1.73 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one N(2), one S(1), and one S(2) atom to form distorted corner-sharing CuS2N2 tetrahedra. The Cu(1)-N(1) bond length is 2.11 Å. The Cu(1)-N(2) bond length is 1.94 Å. The Cu(1)-S(1) bond length is 2.26 Å. The Cu(1)-S(2) bond length is 2.28 Å. In the second Cu site, Cu(2) is bonded to one N(3), one N(4), one S(2), and one S(3) atom to form distorted corner-sharing CuS2N2 tetrahedra. The Cu(2)-N(3) bond length is 2.00 Å. The Cu(2)-N(4) bond length is 2.04 Å. The Cu(2)-S(2) bond length is 2.27 Å. The Cu(2)-S(3) bond length is 2.27 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one N(5), one S(1), one S(3), and one O(1) atom. The Cu(3)-N(5) bond length is 1.88 Å. The Cu(3)-S(1) bond length is 2.25 Å. The Cu(3)-S(3) bond length is 2.25 Å. The Cu(3)-O(1) bond length is 2.40 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(7) atom. The C(6)-C(10) bond length is 1.40 Å. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one C(6), and one H(5) atom. The C(7)-C(11) 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 linear geometry to one N(2) and one N(6) atom. The C(8)-N(2) bond length is 1.18 Å. The C(8)-N(6) bond length is 1.30 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one N(3), and one H(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(3) bond length is 1.35 Å. The C(9)-H(6) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one H(7) atom. The C(10)-H(7) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(7), one N(3), and one H(8) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(8) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(13), one N(4), and one H(9) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-N(4) bond length is 1.35 Å. The C(12)-H(9) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(10) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-H(10) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(15) atom. The C(14)-C(14) bond length is 1.48 Å. The C(14)-C(15) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(11) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(11) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(4), and one H(12) atom. The C(16)-N(4) bond length is 1.35 Å. The C(16)-H(12) bond length is 1.09 Å. In the seventeenth C site, C(17) is bonded in a linear geometry to one N(5) and one N(6) atom. The C(17)-N(5) bond length is 1.18 Å. The C(17)-N(6) bond length is 1.29 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(1) and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(12), and one C(16) atom. In the fifth N site, N(5) is bonded in a linear geometry to one Cu(3) and one C(17) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(17) and one C(8) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) 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(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) 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 C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Cu(1), and one Cu(3) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Cu(2), and one Cu(3) atom. O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(3) atom. Linkers: 3 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [Cu] ,2 [Mo]. The MOF has largest included sphere 4.59 A, density 1.63 g/cm3, surface area 3635.95 m2/g, accessible volume 0.20 cm3/g