Mo12Cu10C48PN24H48(O18Cl)2 crystallizes in the triclinic P-1 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(13), one O(3), one O(7), and one O(8) atom. The Mo(1)-O(13) bond length is 1.88 Å. The Mo(1)-O(3) bond length is 1.88 Å. The Mo(1)-O(7) bond length is 1.97 Å. The Mo(1)-O(8) bond length is 1.96 Å. In the second Mo site, Mo(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(3), one O(5), and one O(6) atom. The Mo(2)-O(11) bond length is 1.88 Å. The Mo(2)-O(3) bond length is 1.94 Å. The Mo(2)-O(5) bond length is 1.76 Å. The Mo(2)-O(6) bond length is 1.93 Å. In the third Mo site, Mo(3) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(15), one O(16), one O(18), one O(4), one O(5), and one O(8) atom. The Mo(3)-O(1) bond length is 2.38 Å. The Mo(3)-O(12) bond length is 2.53 Å. The Mo(3)-O(15) bond length is 1.95 Å. The Mo(3)-O(16) bond length is 1.69 Å. The Mo(3)-O(18) bond length is 2.01 Å. The Mo(3)-O(4) bond length is 1.87 Å. The Mo(3)-O(5) bond length is 1.91 Å. The Mo(3)-O(8) bond length is 1.89 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(15), and one O(9) atom. The Mo(4)-O(13) bond length is 1.92 Å. The Mo(4)-O(14) bond length is 1.88 Å. The Mo(4)-O(15) bond length is 1.89 Å. The Mo(4)-O(9) bond length is 1.92 Å. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(6), and one O(9) atom. The Mo(5)-O(10) bond length is 1.92 Å. The Mo(5)-O(4) bond length is 1.91 Å. The Mo(5)-O(6) bond length is 1.87 Å. The Mo(5)-O(9) bond length is 1.89 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), and one O(7) atom. The Mo(6)-O(10) bond length is 1.90 Å. The Mo(6)-O(11) bond length is 1.98 Å. The Mo(6)-O(14) bond length is 1.92 Å. The Mo(6)-O(7) bond length is 1.84 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted T-shaped geometry to one N(1), one O(15), and one Cl(1) atom. The Cu(1)-N(1) bond length is 1.91 Å. The Cu(1)-O(15) bond length is 2.53 Å. The Cu(1)-Cl(1) bond length is 2.15 Å. In the second Cu site, Cu(2) is bonded to one N(10), one N(3), one N(8), and one Cl(1) atom to form corner-sharing CuN3Cl tetrahedra. The Cu(2)-N(10) bond length is 2.04 Å. The Cu(2)-N(3) bond length is 2.02 Å. The Cu(2)-N(8) bond length is 2.02 Å. The Cu(2)-Cl(1) bond length is 2.51 Å. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one N(5), one N(7), and one N(9) atom. The Cu(3)-N(5) bond length is 1.94 Å. The Cu(3)-N(7) bond length is 2.00 Å. The Cu(3)-N(9) bond length is 2.01 Å. In the fourth Cu site, Cu(4) is bonded to one N(12), one N(4), one O(16), and one Cl(1) atom to form distorted corner-sharing CuN2ClO trigonal pyramids. The Cu(4)-N(12) bond length is 1.95 Å. The Cu(4)-N(4) bond length is 1.98 Å. The Cu(4)-O(16) bond length is 2.14 Å. The Cu(4)-Cl(1) bond length is 2.52 Å. In the fifth Cu site, Cu(5) is bonded in a trigonal planar geometry to one N(11), one N(2), and one N(6) atom. The Cu(5)-N(11) bond length is 1.93 Å. The Cu(5)-N(2) bond length is 2.04 Å. The Cu(5)-N(6) bond length is 1.99 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(1) atom. The C(1)-N(10) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(3) atom. The C(3)-N(6) bond length is 1.36 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(5), one N(1), and one H(4) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-N(1) bond length is 1.39 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(6), and one H(5) atom. The C(5)-N(6) bond length is 1.33 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(11), one N(4), and one H(6) atom. The C(6)-C(11) bond length is 1.41 Å. The C(6)-N(4) bond length is 1.30 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(7) atom. The C(7)-N(5) bond length is 1.39 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(8) atom. The C(8)-N(4) bond length is 1.34 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(22), one N(3), and one H(9) atom. The C(9)-C(22) bond length is 1.35 Å. The C(9)-N(3) bond length is 1.37 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(8), and one H(10) atom. The C(10)-C(21) bond length is 1.36 Å. The C(10)-N(8) bond length is 1.33 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(6), one N(7), and one H(11) atom. The C(11)-N(7) bond length is 1.27 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a 2-coordinate geometry to one N(10) and one H(12) atom. The C(12)-N(10) bond length is 1.32 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(13)-N(7) bond length is 1.35 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(12), and one H(14) atom. The C(14)-C(20) bond length is 1.37 Å. The C(14)-N(12) bond length is 1.34 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(15) atom. The C(15)-N(2) bond length is 1.32 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(16) atom. The C(16)-N(11) bond length is 1.39 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(17) atom. The C(17)-N(12) bond length is 1.32 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(18)-N(3) bond length is 1.32 Å. The C(18)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(19) atom. The C(19)-N(8) bond length is 1.30 Å. The C(19)-H(19) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(14), one N(9), and one H(20) atom. The C(20)-N(9) bond length is 1.33 Å. The C(20)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one C(10), one N(5), and one H(21) atom. The C(21)-N(5) bond length is 1.35 Å. The C(21)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(11), and one H(22) atom. The C(22)-N(11) bond length is 1.36 Å. The C(22)-H(22) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(23) atom. The C(23)-N(9) bond length is 1.29 Å. The C(23)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(24) atom. The C(24)-N(1) bond length is 1.36 Å. The C(24)-H(24) bond length is 0.93 Å. P(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(12), two equivalent O(17), and two equivalent O(2) atoms. Both P(1)-O(1) bond lengths are 1.62 Å. Both P(1)-O(12) bond lengths are 1.51 Å. Both P(1)-O(17) bond lengths are 1.52 Å. Both P(1)-O(2) bond lengths are 1.53 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(24), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(5), one C(15), and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(18), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(4), one C(6), and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(21), and one C(7) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(5), one C(3), and one C(5) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(3), one C(11), and one C(13) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(19) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(3), one C(20), and one C(23) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(12) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Cu(5), one C(16), and one C(22) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Cu(4), one C(14), and one C(17) 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(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(3) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mo(2), one Mo(3), and one O(18) atom. The O(5)-O(18) bond length is 0.73 Å. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(5) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(4) and one Mo(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(5) and one Mo(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(6) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Mo(3) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(4) and one Mo(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(1) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Cu(4) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Mo(3) and one O(5) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(4) atom. Linkers: 4 [CH]1C=NC=CN1[Cu](N1[CH]C=NC=C1)N1[CH]C=NC=C1. Metal clusters: 1 Cl[Cu].Cl[Cu].[Cu].[Cu].[O]O[Mo@]12O[Mo@]34O[Mo@]5(O[Cu])O[Mo@]67O[Mo@@]8(O[O])O[Mo@]9%10O[Mo@@](O[Cu])(O[Mo@]%11(O1)O[Mo@@](O8)(O9)O[Mo@@](O5)(O3)O%11)O[Mo@](O6)(O%10)O[Mo@](O2)(O7)O4. The MOF has largest included sphere 8.72 A, density 1.96 g/cm3, surface area 2719.39 m2/g, accessible volume 0.20 cm3/g