MoCu3C17N4H14S3ClC3H2 is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen 2,3-dimethyl-1,3-butadiene molecules and sixteen MoCu3C17N4H14S3Cl clusters. In each MoCu3C17N4H14S3Cl cluster, Mo(1) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one S(1), one S(2), and one S(3) atom. The Mo(1)-Cu(1) bond length is 2.67 Å. The Mo(1)-Cu(2) bond length is 2.67 Å. The Mo(1)-Cu(3) bond length is 2.65 Å. The Mo(1)-S(1) bond length is 2.26 Å. The Mo(1)-S(2) bond length is 2.26 Å. The Mo(1)-S(3) bond length is 2.26 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Mo(1), one N(3), one N(4), one S(1), and one S(2) atom to form distorted edge-sharing CuMoS2N2 tetrahedra. The Cu(1)-N(3) bond length is 2.09 Å. The Cu(1)-N(4) bond length is 2.02 Å. The Cu(1)-S(1) bond length is 2.27 Å. The Cu(1)-S(2) bond length is 2.27 Å. In the second Cu site, Cu(2) is bonded to one Mo(1), one N(1), one N(2), one S(2), and one S(3) atom to form distorted edge-sharing CuMoS2N2 tetrahedra. The Cu(2)-N(1) bond length is 2.04 Å. The Cu(2)-N(2) bond length is 2.09 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 Mo(1), one S(1), one S(3), and one Cl(1) atom. The Cu(3)-S(1) bond length is 2.25 Å. The Cu(3)-S(3) bond length is 2.24 Å. The Cu(3)-Cl(1) bond length is 2.26 Å. There are seventeen inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(2)-C(1) bond length is 1.36 Å. The C(2)-C(2) bond length is 1.52 Å. The C(2)-C(4) bond length is 1.33 Å. In the second C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(8)-C(7) bond length is 1.37 Å. The C(8)-H(5) bond length is 0.93 Å. In the third C site, C(5) is bonded in a bent 120 degrees geometry to one C(4), one N(2), and one H(4) atom. The C(5)-C(4) bond length is 1.41 Å. The C(5)-N(2) bond length is 1.27 Å. The C(5)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(3), and one H(7) atom. The C(11)-C(13) bond length is 1.39 Å. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(12), one N(3), and one H(10) atom. The C(14)-C(12) bond length is 1.37 Å. The C(14)-N(3) bond length is 1.41 Å. The C(14)-H(10) bond length is 0.93 Å. In the seventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(12) atom. The C(16)-N(4) bond length is 1.26 Å. The C(16)-H(12) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(17)-N(4) bond length is 1.29 Å. The C(17)-H(13) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(6), and one H(9) atom. The C(13)-C(6) bond length is 1.36 Å. The C(13)-H(9) bond length is 0.93 Å. In the tenth C site, C(18) is bonded in a distorted single-bond geometry to one C(7) and one H(14) atom. The C(18)-C(7) bond length is 1.40 Å. The C(18)-H(14) bond length is 0.93 Å. In the eleventh C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. In the twelfth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(2) bond length is 0.93 Å. In the thirteenth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(7) atom. The C(6)-C(12) bond length is 1.35 Å. The C(6)-C(7) bond length is 1.48 Å. In the fourteenth C site, C(7) is bonded in a trigonal planar geometry to one C(18), one C(6), and one C(8) atom. In the fifteenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.31 Å. The C(10)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(14), one C(6), and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(11) atom. The C(15)-N(1) bond length is 1.33 Å. The C(15)-H(11) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(3), and one C(5) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(14) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(17) atom. In the fourth N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(15) atom. There are fourteen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the thirteenth H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the fourteenth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(3) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(2), and one Cu(3) atom. Cl(1) is bonded in a single-bond geometry to one Cu(3) atom. Linkers: 15 c1cc(-c2ccncc2)ccn1. Metal clusters: 12 [Cu] ,4 [Mo] ,4 Cl[Cu@]12[S]3[Cu]4[S@]5[Cu]6[S]1[Mo]35462. The MOF has largest included sphere 11.19 A, density 0.88 g/cm3, surface area 3920.82 m2/g, accessible volume 0.81 cm3/g