Cu6C54H22(N3O8)3 crystallizes in the tetragonal P4/mnc space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(5), and one O(7) atom. The Cu(1)-O(11) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(5) bond length is 1.91 Å. The Cu(1)-O(7) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(4), one O(6), and one O(8) atom. The Cu(2)-O(12) bond length is 1.89 Å. The Cu(2)-O(4) bond length is 1.95 Å. The Cu(2)-O(6) bond length is 1.94 Å. The Cu(2)-O(8) bond length is 1.92 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(9) atoms. Both Cu(3)-O(1) bond lengths are 1.93 Å. Both Cu(3)-O(9) bond lengths are 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(10) and two equivalent O(2) atoms. Both Cu(4)-O(10) bond lengths are 1.95 Å. Both Cu(4)-O(2) bond lengths are 1.92 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(3), one N(1), and one N(3) atom. The C(1)-C(3) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(11), one N(2), and one N(3) atom. The C(2)-C(11) bond length is 1.46 Å. The C(2)-N(2) bond length is 1.34 Å. The C(2)-N(3) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.45 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.45 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-C(9) bond length is 1.57 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-C(8) bond length is 1.47 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.28 Å. The C(9)-O(2) bond length is 1.20 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(10)-O(3) bond length is 1.29 Å. The C(10)-O(4) bond length is 1.19 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(2) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(16) bond length is 1.33 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(5) atom. The C(12)-C(13) bond length is 1.35 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.44 Å. The C(13)-C(17) bond length is 1.60 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(6) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(18) bond length is 1.53 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.25 Å. The C(17)-O(6) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(18)-O(7) bond length is 1.25 Å. The C(18)-O(8) bond length is 1.21 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(4), and one N(5) atom. The C(19)-C(20) bond length is 1.42 Å. The C(19)-N(4) bond length is 1.31 Å. The C(19)-N(5) bond length is 1.33 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(25) atom. The C(20)-C(21) bond length is 1.30 Å. The C(20)-C(25) bond length is 1.38 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(8) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(8) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(26) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(26) bond length is 1.52 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(9) atom. The C(23)-C(24) bond length is 1.43 Å. The C(23)-H(9) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.48 Å. The C(24)-C(27) bond length is 1.51 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(20), one C(24), and one H(10) atom. The C(25)-H(10) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(10), and one O(9) atom. The C(26)-O(10) bond length is 1.25 Å. The C(26)-O(9) bond length is 1.30 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(27)-O(11) bond length is 1.27 Å. The C(27)-O(12) bond length is 1.21 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one C(1) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(2) and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a water-like geometry to one C(1) and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one C(19) and one H(11) atom. The N(4)-H(11) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a water-like geometry to two equivalent C(19) atoms. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(4) atom. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(27) atom. In the second O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(27) atom. In the third O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(26) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(9) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Cu(4) and one C(9) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(10) atom. In the seventh O site, O(4) is bonded in a distorted single-bond geometry to one Cu(2) and one C(10) atom. In the eighth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(17) atom. In the ninth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(17) atom. In the tenth O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(18) atom. In the eleventh O site, O(8) is bonded in a distorted single-bond geometry to one Cu(2) and one C(18) atom. In the twelfth O site, O(10) is bonded in a distorted single-bond geometry to one Cu(4) and one C(26) atom. Linkers: 8 [O]C(=O)c1cc([C]2N=C(c3cc(C([O])=O)cc(C([O])=O)c3)NN2)cc(C([O])=O)c1 ,14 [O]C(=O)c1cc(C([O])=O)cc(-c2n[nH]c(-c3cc(C([O])=O)cc(C([O])=O)c3)n2)c1 ,2 [O]C(=O)c1cc([C]2N=C(c3cc(C([O])=O)cc(C([O])=O)c3)[N]N2)cc(C([O])=O)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 15.44 A, density 0.73 g/cm3, surface area 3555.69 m2/g, accessible volume 0.93 cm3/g