Mo3Cu3C40N8H24O11 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(2), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Cu(2)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 17-53°. The Mo(1)-O(1) bond length is 1.74 Å. The Mo(1)-O(10) bond length is 1.88 Å. The Mo(1)-O(2) bond length is 1.81 Å. The Mo(1)-O(8) bond length is 1.74 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(7), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Cu(2)N2O4 octahedra and corners with two equivalent Cu(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 35-55°. The Mo(2)-O(11) bond length is 1.87 Å. The Mo(2)-O(3) bond length is 1.74 Å. The Mo(2)-O(7) bond length is 1.76 Å. The Mo(2)-O(9) bond length is 1.80 Å. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(6) atom. The Mo(3)-O(10) bond length is 2.13 Å. The Mo(3)-O(11) bond length is 2.20 Å. The Mo(3)-O(2) bond length is 2.34 Å. The Mo(3)-O(4) bond length is 1.75 Å. The Mo(3)-O(5) bond length is 1.79 Å. The Mo(3)-O(6) bond length is 1.74 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one N(2), one O(5), one O(6), one O(7), and one O(9) atom to form distorted CuN2O4 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-O(5) bond length is 1.94 Å. The Cu(1)-O(6) bond length is 2.33 Å. The Cu(1)-O(7) bond length is 2.57 Å. The Cu(1)-O(9) bond length is 1.99 Å. In the second Cu site, Cu(2) is bonded to one N(3), one N(4), one O(10), one O(11), one O(2), and one O(4) atom to form distorted CuN2O4 octahedra that share  a cornercorner with one Mo(2)O4 tetrahedra and corners with two equivalent Mo(1)O4 tetrahedra. The Cu(2)-N(3) bond length is 1.99 Å. The Cu(2)-N(4) bond length is 1.97 Å. The Cu(2)-O(10) bond length is 2.00 Å. The Cu(2)-O(11) bond length is 1.99 Å. The Cu(2)-O(2) bond length is 2.50 Å. The Cu(2)-O(4) bond length is 2.16 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one N(5), one N(6), one N(7), and one N(8) atom. The Cu(3)-N(5) bond length is 2.00 Å. The Cu(3)-N(6) bond length is 2.02 Å. The Cu(3)-N(7) bond length is 2.01 Å. The Cu(3)-N(8) bond length is 2.02 Å. There are forty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(1) atom. The C(1)-C(3) 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 bent 120 degrees geometry to one C(4), one N(1), and one H(2) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(3) bond length is 1.09 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(4) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(4) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(3), and one C(4) atom. The C(5)-C(21) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(6) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(2) bond length is 1.35 Å. The C(7)-H(6) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(7), and one H(7) atom. The C(8)-C(10) bond length is 1.40 Å. The C(8)-H(7) bond length is 1.09 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(8) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(26), one C(8), and one C(9) atom. The C(10)-C(26) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(13), and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.40 Å. The C(11)-H(9) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(3), and one H(10) atom. The C(12)-N(3) bond length is 1.35 Å. The C(12)-H(10) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(31) atom. The C(13)-C(15) bond length is 1.40 Å. The C(13)-C(31) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one N(3), and one H(11) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(3) bond length is 1.35 Å. The C(14)-H(11) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(13), one C(14), and one H(12) atom. The C(15)-H(12) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(19), one N(4), and one H(13) atom. The C(16)-C(19) bond length is 1.39 Å. The C(16)-N(4) bond length is 1.34 Å. The C(16)-H(13) bond length is 1.09 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(20), one N(4), and one H(14) atom. The C(17)-C(20) bond length is 1.39 Å. The C(17)-N(4) bond length is 1.35 Å. The C(17)-H(14) bond length is 1.09 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(36) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-C(20) bond length is 1.40 Å. The C(18)-C(36) bond length is 1.48 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(15) atom. The C(19)-H(15) bond length is 1.09 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(17), one C(18), and one H(16) atom. The C(20)-H(16) bond length is 1.09 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(40), and one C(5) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(40) bond length is 1.39 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one N(8) atom. The C(22)-C(23) bond length is 1.44 Å. The C(22)-N(8) bond length is 1.38 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(17) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-H(17) bond length is 1.09 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(18) atom. The C(24)-C(25) bond length is 1.44 Å. The C(24)-H(18) bond length is 1.08 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one N(8) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-N(8) bond length is 1.38 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(10), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.40 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one N(5) atom. The C(27)-C(28) bond length is 1.45 Å. The C(27)-N(5) bond length is 1.38 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one H(19) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-H(19) bond length is 1.09 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(20) atom. The C(29)-C(30) bond length is 1.44 Å. The C(29)-H(20) bond length is 1.09 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one N(5) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-N(5) bond length is 1.38 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(13), one C(30), and one C(32) atom. The C(31)-C(32) bond length is 1.40 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one N(6) atom. The C(32)-C(33) bond length is 1.45 Å. The C(32)-N(6) bond length is 1.38 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(34), and one H(21) atom. The C(33)-C(34) bond length is 1.36 Å. The C(33)-H(21) bond length is 1.09 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one H(22) atom. The C(34)-C(35) bond length is 1.44 Å. The C(34)-H(22) bond length is 1.08 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one C(36), and one N(6) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-N(6) bond length is 1.38 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(18), one C(35), and one C(37) atom. The C(36)-C(37) bond length is 1.40 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one N(7) atom. The C(37)-C(38) bond length is 1.45 Å. The C(37)-N(7) bond length is 1.38 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(39), and one H(23) atom. The C(38)-C(39) bond length is 1.36 Å. The C(38)-H(23) bond length is 1.09 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(24) atom. The C(39)-C(40) bond length is 1.44 Å. The C(39)-H(24) bond length is 1.09 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(21), one C(39), and one N(7) atom. The C(40)-N(7) bond length is 1.38 Å. There are eight 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(6), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(12), and one C(14) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(16), and one C(17) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(27), and one C(30) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(3), one C(32), and one C(35) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(3), one C(37), and one C(40) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(3), one C(22), and one C(25) atom. There are twenty-four 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(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(29) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(38) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(39) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Cu(2) atom. 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 120 degrees geometry to one Mo(3) and one Cu(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mo(2) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Mo(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(2) and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mo(2), one Mo(3), and one Cu(2) atom. Linkers: 4 n1ccc(cc1)C1=C2C=CC3=[N]2[Cu@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccncc2)cc1)c1ccncc1)c1ccncc1 ,1 n1ccc(cc1)C1=C2C=CC3=[N]2[Cu@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3C2=C[C]=NC=C2)cc1)c1ccncc1)c1ccncc1 ,1 [N]/C=C\C(=[CH])C1=c2ccc3=C(C4=[N]5[Cu@]6([N]7=C1C=CC7=C(c1ccncc1)c1n6c(C(=C5C=C4)c4ccncc4)cc1)n23)c1ccncc1 ,1 N1=CC=C(C=[C]1)C1=C2C=CC3=[N]2[Cu@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccncc2)cc1)c1ccncc1)c1ccncc1 ,1 [N]/C=C\C(=[CH])C1=c2ccc3=C(C4=[N]5[Cu@@]6([N]7=C1C=CC7=C(c1ccncc1)c1n6c(C(=C5C=C4)c4ccncc4)cc1)n23)c1ccncc1. Metal clusters: 8 [Cu] ,12 [Mo]. The MOF has largest included sphere 4.86 A, density 1.86 g/cm3, surface area 3084.84 m2/g, accessible volume 0.13 cm3/g