Cu3C56H50(NO)18 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-N(2) bond length is 1.97 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent O(2) atoms. Both Cu(2)-N(3) bond lengths are 2.00 Å. Both Cu(2)-O(2) bond lengths are 1.98 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(3), one N(5), and one H(2) atom. The C(1)-N(3) bond length is 1.31 Å. The C(1)-N(5) bond length is 1.32 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(7) atom. The C(2)-C(5) bond length is 1.52 Å. The C(2)-O(4) bond length is 1.23 Å. The C(2)-O(7) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(7), one C(8), and one C(9) atom. The C(3)-C(7) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.40 Å. The C(3)-C(9) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(15), one C(5), and one C(6) atom. The C(4)-C(15) bond length is 1.50 Å. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(14), one C(3), and one C(7) atom. The C(8)-C(14) bond length is 1.51 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(5), and one O(8) atom. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(8) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(2), one N(4), and one H(6) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-N(4) bond length is 1.32 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(2), one N(8), and one H(7) atom. The C(11)-N(2) bond length is 1.36 Å. The C(11)-N(8) bond length is 1.30 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(1), one N(7), and one H(8) atom. The C(12)-N(1) bond length is 1.35 Å. The C(12)-N(7) bond length is 1.31 Å. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(9) atom. The C(13)-N(1) bond length is 1.32 Å. The C(13)-N(6) bond length is 1.32 Å. The C(13)-H(9) 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(8), one O(1), and one O(9) atom. The C(14)-O(1) bond length is 1.26 Å. The C(14)-O(9) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(6) atom. The C(15)-O(3) bond length is 1.28 Å. The C(15)-O(6) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(20); one N(4); and two equivalent H(10,11) atoms. The C(16)-C(20) bond length is 1.53 Å. The C(16)-N(4) bond length is 1.47 Å. Both C(16)-H(10,11) bond lengths are 0.97 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(17)-C(19) bond length is 1.39 Å. The C(17)-C(21) bond length is 1.40 Å. The C(17)-C(22) bond length is 1.51 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(24) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(23) bond length is 1.40 Å. The C(18)-C(24) bond length is 1.51 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(25) atom. The C(19)-C(25) bond length is 1.52 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(23) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(23) bond length is 1.41 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(28) atom. The C(21)-C(28) bond length is 1.52 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one C(17); one N(5); and two equivalent H(12,13) atoms. The C(22)-N(5) bond length is 1.47 Å. Both C(22)-H(12,13) bond lengths are 0.97 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(27) atom. The C(23)-C(27) bond length is 1.49 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one C(18); one N(6); and two equivalent H(14,15) atoms. The C(24)-N(6) bond length is 1.46 Å. Both C(24)-H(14,15) bond lengths are 0.97 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(19); one H(17); and two equivalent H(16,18) atoms. The C(25)-H(17) bond length is 0.96 Å. Both C(25)-H(16,18) bond lengths are 0.96 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one N(3), one N(9), and one H(19) atom. The C(26)-N(3) bond length is 1.36 Å. The C(26)-N(9) bond length is 1.31 Å. The C(26)-H(19) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(23) and three equivalent H(20,21,22) atoms. All C(27)-H(20,21,22) bond lengths are 0.96 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal non-coplanar geometry to one C(21) and three equivalent H(23,24,25) atoms. All C(28)-H(23,24,25) bond lengths are 0.96 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(13) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(11) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(26) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(10), one C(16), and one N(8) atom. The N(4)-N(8) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(1), one C(22), and one N(9) atom. The N(5)-N(9) bond length is 1.36 Å. In the sixth N site, N(6) is bonded in a 2-coordinate geometry to one C(13), one C(24), and one N(7) atom. The N(6)-N(7) bond length is 1.36 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one C(12) and one N(6) atom. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(11) and one N(4) atom. In the ninth N site, N(9) is bonded in a water-like geometry to one C(26) and one N(5) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. 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) is bonded in a single-bond geometry to one O(5) atom. The H(3)-O(5) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) 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(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10,11) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(12,13) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(14,15) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(16,18) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(20,21,22) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(23,24,25) is bonded in a single-bond geometry to one C(28) atom. There are nine inequivalent O sites. In the first O site, O(2) is bonded in a water-like geometry to one Cu(2) and one H(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(15) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(5) is bonded in a water-like geometry to one C(9) and one H(3) atom. In the fifth O site, O(6) is bonded in a single-bond geometry to one C(15) atom. In the sixth O site, O(7) is bonded in a single-bond geometry to one C(2) atom. In the seventh O site, O(8) is bonded in a single-bond geometry to one C(9) atom. In the eighth O site, O(9) is bonded in a single-bond geometry to one C(14) atom. In the ninth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(14) atom. Linkers: 1 Cc1c(CN2[CH]N=C[N]2)c(C)c(CN2[CH]N=C[N]2)c(C)c1CN1[CH]N=C[N]1 ,1 Cc1c(CN2[CH]N=C[N]2)c(C)c(Cn2cncn2)c(C)c1CN1[CH]N=C[N]1 ,1 [O]C(=O)c1cc(C(=O)O)c(C([O])=O)cc1C(=O)O ,1 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 2 O=[C]O[Cu]O[C]=O ,1 O[Cu]O. The MOF has largest included sphere 5.11 A, density 1.18 g/cm3, surface area 4687.80 m2/g, accessible volume 0.37 cm3/g