Mo6MnCu2C18H20I2(NO6)2 crystallizes in the tetragonal P4_32_12 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(6), and one O(7) atom. The Mo(1)-O(1) bond length is 2.35 Å. The Mo(1)-O(3) bond length is 2.35 Å. The Mo(1)-O(6) bond length is 1.96 Å. The Mo(1)-O(7) bond length is 1.90 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(6), and one O(8) atom. The Mo(2)-O(1) bond length is 2.40 Å. The Mo(2)-O(4) bond length is 2.33 Å. The Mo(2)-O(6) bond length is 1.92 Å. The Mo(2)-O(8) bond length is 1.91 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(4), and one O(8) atom. The Mo(3)-O(10) bond length is 1.91 Å. The Mo(3)-O(2) bond length is 2.35 Å. The Mo(3)-O(4) bond length is 2.33 Å. The Mo(3)-O(8) bond length is 1.92 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(7) atom. The Mo(4)-O(11) bond length is 2.31 Å. The Mo(4)-O(12) bond length is 1.94 Å. The Mo(4)-O(3) bond length is 2.39 Å. The Mo(4)-O(7) bond length is 1.95 Å. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(5), and one O(9) atom. The Mo(5)-O(11) bond length is 2.32 Å. The Mo(5)-O(12) bond length is 1.92 Å. The Mo(5)-O(5) bond length is 2.38 Å. The Mo(5)-O(9) bond length is 1.90 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(5), and one O(9) atom. The Mo(6)-O(10) bond length is 1.91 Å. The Mo(6)-O(2) bond length is 2.37 Å. The Mo(6)-O(5) bond length is 2.35 Å. The Mo(6)-O(9) bond length is 1.95 Å. Mn(1) is bonded in an octahedral geometry to one O(1), one O(11), one O(2), one O(3), one O(4), and one O(5) atom. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(11) bond length is 2.06 Å. The Mn(1)-O(2) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 2.04 Å. The Mn(1)-O(5) bond length is 1.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(2), one I(2), and two equivalent I(1) atoms. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-I(2) bond length is 2.67 Å. There is one shorter (2.63 Å) and one longer (2.82 Å) Cu(1)-I(1) bond length. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(1), one I(1), and two equivalent I(2) atoms. The Cu(2)-N(1) bond length is 2.00 Å. The Cu(2)-I(1) bond length is 2.69 Å. There is one shorter (2.65 Å) and one longer (2.77 Å) Cu(2)-I(2) bond length. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one H(1), one H(2), and one O(3) atom. The C(1)-C(2) bond length is 1.56 Å. The C(1)-H(1) bond length is 0.99 Å. The C(1)-H(2) bond length is 0.99 Å. The C(1)-O(3) bond length is 1.43 Å. In the second C site, C(2) is bonded in a tetrahedral geometry to one C(1), one C(5), one C(6), and one C(9) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-C(6) bond length is 1.52 Å. The C(2)-C(9) bond length is 1.52 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one C(7); two equivalent H(3,4); and one O(1) atom. The C(3)-C(7) bond length is 1.57 Å. Both C(3)-H(3,4) bond lengths are 0.99 Å. The C(3)-O(1) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one C(7); two equivalent H(5,6); and one O(11) atom. The C(4)-C(7) bond length is 1.52 Å. Both C(4)-H(5,6) bond lengths are 0.99 Å. The C(4)-O(11) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one C(2); two equivalent H(7,8); and one O(5) atom. Both C(5)-H(7,8) bond lengths are 0.99 Å. The C(5)-O(5) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one C(2); two equivalent H(9,10); and one O(4) atom. Both C(6)-H(9,10) bond lengths are 0.99 Å. The C(6)-O(4) bond length is 1.46 Å. In the seventh C site, C(7) is bonded in a tetrahedral geometry to one C(11), one C(3), one C(4), and one C(8) atom. The C(7)-C(11) bond length is 1.53 Å. The C(7)-C(8) bond length is 1.53 Å. In the eighth C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(7); two equivalent H(11,12); and one O(2) atom. Both C(8)-H(11,12) bond lengths are 0.99 Å. The C(8)-O(2) bond length is 1.47 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(2) atom. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(15) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(12), one N(1), and one H(13) atom. The C(10)-C(12) bond length is 1.34 Å. The C(10)-N(1) bond length is 1.39 Å. The C(10)-H(13) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(18), and one C(7) atom. The C(11)-C(12) bond length is 1.43 Å. The C(11)-C(18) bond length is 1.36 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10), one C(11), and one H(14) atom. The C(12)-H(14) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(15), one N(2), and one H(15) atom. The C(13)-C(15) bond length is 1.40 Å. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(15) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(16) atom. The C(14)-H(16) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(17) atom. The C(15)-H(17) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(18) atom. The C(16)-N(2) bond length is 1.34 Å. The C(16)-H(18) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(19) atom. The C(17)-N(1) bond length is 1.27 Å. The C(17)-H(19) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(11) and one H(20) atom. The C(18)-H(20) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(17) 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(16) atom. There are fifteen 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(1) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(9,10) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(11,12) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(17) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(18) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1), one Mo(2), one Mn(1), and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(3), one Mo(6), one Mn(1), and one C(8) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1), one Mo(4), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mn(1), and one C(6) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mo(5), one Mo(6), one Mn(1), and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(5) and one Mo(6) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mo(4), one Mo(5), one Mn(1), and one C(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(5) atom. There are two inequivalent I sites. In the first I site, I(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second I site, I(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 16 [O]CC(C[O])(C[O])c1ccncc1. Metal clusters: 8 O1[Mo]O[Mo]O[Mo]O[Mo]O[Mo]O[Mo]1.[CH2]O[Mn](O[CH2])(O[CH2])(O[CH2])(O[CH2])O[CH2] ,4 I[Cu@]12[Cu@]3(I)[Cu@@]1(I)[Cu@]23I. The MOF has largest included sphere 11.20 A, density 0.96 g/cm3, surface area 2265.90 m2/g, accessible volume 0.82 cm3/g