Mo4CuC40N8H28O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form MoO4 tetrahedra that share  a cornercorner with one Cu(1)N2O4 octahedra. The corner-sharing octahedral tilt angles are 27°. The Mo(1)-O(4) bond length is 1.79 Å. The Mo(1)-O(5) bond length is 1.73 Å. The Mo(1)-O(6) bond length is 1.83 Å. The Mo(1)-O(7) bond length is 1.77 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one N(1), one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Mo(2)-N(1) bond length is 2.46 Å. The Mo(2)-O(1) bond length is 1.73 Å. The Mo(2)-O(2) bond length is 1.90 Å. The Mo(2)-O(3) bond length is 1.72 Å. The Mo(2)-O(4) bond length is 2.21 Å. The Mo(2)-O(6) bond length is 1.99 Å. Cu(1) is bonded to two equivalent N(2), two equivalent O(1), and two equivalent O(7) atoms to form CuN2O4 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra. Both Cu(1)-N(2) bond lengths are 2.01 Å. Both Cu(1)-O(1) bond lengths are 2.41 Å. Both Cu(1)-O(7) bond lengths are 1.96 Å. There are twenty 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 1.34 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 1.40 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 1.40 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond 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 distorted trigonal planar geometry to one C(3), one C(7), and one N(4) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-N(4) bond length is 1.35 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(5) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.48 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(6) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(16), one C(9), and one N(4) atom. The C(10)-C(16) bond length is 1.48 Å. The C(10)-N(4) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(8) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(15) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(7) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(7) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(8) atom. The C(13)-N(2) bond length is 1.35 Å. The C(13)-H(8) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(14)-N(2) bond length is 1.34 Å. The C(14)-H(9) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(15)-H(10) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(10), one C(17), and one C(20) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(20) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(11) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(11) bond length is 1.09 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(3), and one H(12) atom. The C(18)-N(3) bond length is 1.34 Å. The C(18)-H(12) bond length is 1.09 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(19)-N(3) bond length is 1.35 Å. The C(19)-H(13) bond length is 1.09 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(16) and one H(14) atom. The C(20)-H(14) bond length is 1.09 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Mo(2), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(14) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(18) and one C(19) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(10) and one C(6) atom. There are fourteen 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(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Mo(2) and one Cu(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Mo(2) atoms. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Mo(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom. Linkers: 2 c1cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)ccn1. Metal clusters: 1 [Cu] ,4 [Mo]. The MOF has largest included sphere 2.17 A, density 2.14 g/cm3, surface area 3214.83 m2/g, accessible volume 0.07 cm3/g