Cu3C45N7H21O12(CH)8 crystallizes in the tetragonal I4_1/a space group. The structure consists of one hundred and twenty-eight 02329_fluka molecules inside a Cu3C45N7H21O12 framework. In each Cu3C45N7H21O12 framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(5), and one O(8) atom. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(12) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 1.96 Å. The Cu(1)-O(8) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(6), and one O(7) atom. The Cu(2)-O(11) bond length is 1.97 Å. The Cu(2)-O(2) bond length is 1.98 Å. The Cu(2)-O(6) bond length is 1.96 Å. The Cu(2)-O(7) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a distorted square pyramidal geometry to one N(7), one O(10), one O(3), one O(4), and one O(9) atom. The Cu(3)-N(7) bond length is 2.16 Å. The Cu(3)-O(10) bond length is 1.99 Å. The Cu(3)-O(3) bond length is 1.97 Å. The Cu(3)-O(4) bond length is 1.94 Å. The Cu(3)-O(9) bond length is 1.96 Å. There are forty-five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4), one N(1), and one N(2) atom. The C(1)-C(4) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.34 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 1.50 Å. The C(2)-N(2) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.32 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(1), and one N(3) atom. The C(3)-C(18) bond length is 1.50 Å. The C(3)-N(1) bond length is 1.32 Å. The C(3)-N(3) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(1) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(7) atom. The C(6)-C(10) bond length is 1.50 Å. The C(6)-C(7) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.26 Å. The C(10)-O(2) bond length is 1.23 Å. In the tenth 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 1.36 Å. The C(11)-C(16) bond length is 1.40 Å. In the eleventh 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 1.36 Å. The C(12)-H(5) bond length is 0.93 Å. In the twelfth 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 1.42 Å. The C(13)-C(17) bond length is 1.51 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(17)-O(3) bond length is 1.25 Å. The C(17)-O(4) bond length is 1.25 Å. In the seventeenth C site, C(18) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(3) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-C(23) bond length is 1.39 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(9) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(24) bond length is 1.50 Å. In the twentieth C site, C(21) is bonded in a single-bond geometry to one C(20) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(5), and one O(6) atom. The C(24)-O(5) bond length is 1.27 Å. The C(24)-O(6) bond length is 1.26 Å. In the twenty-third C site, C(25) is bonded in a distorted trigonal planar geometry to one C(28), one N(4), and one N(5) atom. The C(25)-C(28) bond length is 1.48 Å. The C(25)-N(4) bond length is 1.31 Å. The C(25)-N(5) bond length is 1.36 Å. In the twenty-fourth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(35), one N(5), and one N(6) atom. The C(26)-C(35) bond length is 1.44 Å. The C(26)-N(5) bond length is 1.35 Å. The C(26)-N(6) bond length is 1.33 Å. In the twenty-fifth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(42), one N(4), and one N(6) atom. The C(27)-C(42) bond length is 1.48 Å. The C(27)-N(4) bond length is 1.33 Å. The C(27)-N(6) bond length is 1.34 Å. In the twenty-sixth C site, C(28) is bonded in a trigonal planar geometry to one C(25), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(33) bond length is 1.37 Å. In the twenty-seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(13) atom. The C(29)-C(30) bond length is 1.43 Å. The C(29)-H(13) bond length is 0.93 Å. In the twenty-eighth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(34) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(34) bond length is 1.46 Å. In the twenty-ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(31)-H(14) bond length is 0.93 Å. In the thirtieth C site, C(33) is bonded in a distorted single-bond geometry to one C(28) and one H(16) atom. The C(33)-H(16) bond length is 0.93 Å. In the thirty-first C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(7), and one O(8) atom. The C(34)-O(7) bond length is 1.28 Å. The C(34)-O(8) bond length is 1.27 Å. In the thirty-second C site, C(35) is bonded in a trigonal planar geometry to one C(26), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.42 Å. The C(35)-C(40) bond length is 1.45 Å. In the thirty-third C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(17) atom. The C(36)-C(37) bond length is 1.36 Å. The C(36)-H(17) bond length is 0.93 Å. In the thirty-fourth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(41) atom. The C(37)-C(38) bond length is 1.48 Å. The C(37)-C(41) bond length is 1.47 Å. In the thirty-fifth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(18) atom. The C(38)-H(18) bond length is 0.93 Å. In the thirty-sixth C site, C(40) is bonded in a single-bond geometry to one C(35) and one H(20) atom. The C(40)-H(20) bond length is 0.93 Å. In the thirty-seventh C site, C(41) is bonded in a bent 120 degrees geometry to one C(37), one O(10), and one O(9) atom. The C(41)-O(10) bond length is 1.25 Å. The C(41)-O(9) bond length is 1.27 Å. In the thirty-eighth C site, C(42) is bonded in a trigonal planar geometry to one C(27), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.40 Å. The C(42)-C(47) bond length is 1.42 Å. In the thirty-ninth C site, C(43) is bonded in a distorted single-bond geometry to one C(42), one C(44), and one H(21) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-H(21) bond length is 0.93 Å. In the fortieth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(48) atom. The C(44)-C(45) bond length is 1.42 Å. The C(44)-C(48) bond length is 1.48 Å. In the forty-first C site, C(45) is bonded in a single-bond geometry to one C(44) and one H(22) atom. The C(45)-H(22) bond length is 0.93 Å. In the forty-second C site, C(47) is bonded in a distorted single-bond geometry to one C(42) and one H(24) atom. The C(47)-H(24) bond length is 0.93 Å. In the forty-third C site, C(48) is bonded in a bent 120 degrees geometry to one C(44), one O(11), and one O(12) atom. The C(48)-O(11) bond length is 1.29 Å. The C(48)-O(12) bond length is 1.24 Å. In the forty-fourth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(25) atom. The C(49)-N(7) bond length is 1.29 Å. The C(49)-H(25) bond length is 0.93 Å. In the forty-fifth C site, C(53) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(29) atom. The C(53)-N(7) bond length is 1.31 Å. The C(53)-H(29) bond length is 0.93 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(25) and one C(27) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(26) and one C(27) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(3), one C(49), and one C(53) atom. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one C(43) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(45) atom. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one C(47) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(49) atom. In the twenty-first H site, H(29) is bonded in a single-bond geometry to one C(53) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(10) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(17) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(17) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(24) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(24) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(34) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(34) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(41) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(41) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(48) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(48) atom. Linkers: 16 [O]C(=O)c1cccc(c1)C1=NC(=[N]=C([N]1)c1cccc(c1)C(=O)[O])c1cccc(c1)C(=O)[O]. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4 ,8 [Cu]. The MOF has largest included sphere 10.46 A, density 0.95 g/cm3, surface area 4369.00 m2/g, accessible volume 0.68 cm3/g