CuC6N5H4O2CH3 crystallizes in the triclinic P1 space group. The structure consists of eight 02329_fluka molecules inside a CuC6N5H4O2 framework. In the CuC6N5H4O2 framework, there are six inequivalent Cu sites. In the first Cu site, Cu(1,5) is bonded in a square pyramidal geometry to one N(27,31); one N(37); one N(9); one O(1,5); and one O(9,13) atom. The Cu(1,5)-N(27,31) bond length is 2.12 Å. The Cu(1,5)-N(37) bond length is 1.96 Å. The Cu(1,5)-N(9) bond length is 1.98 Å. The Cu(1,5)-O(1,5) bond length is 2.11 Å. The Cu(1,5)-O(9,13) bond length is 2.13 Å. In the second Cu site, Cu(2) is bonded in a square pyramidal geometry to one N(10), one N(28), one N(38), one O(14), and one O(2) atom. The Cu(2)-N(10) bond length is 1.99 Å. The Cu(2)-N(28) bond length is 2.14 Å. The Cu(2)-N(38) bond length is 1.97 Å. The Cu(2)-O(14) bond length is 2.08 Å. The Cu(2)-O(2) bond length is 2.07 Å. In the third Cu site, Cu(3,7) is bonded in a square pyramidal geometry to one N(11), one N(26), one N(39), one O(15), and one O(3) atom. The Cu(3,7)-N(11) bond length is 1.98 Å. The Cu(3,7)-N(26) bond length is 2.12 Å. The Cu(3,7)-N(39) bond length is 1.96 Å. The Cu(3,7)-O(15) bond length is 2.13 Å. The Cu(3,7)-O(3) bond length is 2.10 Å. In the fourth Cu site, Cu(4) is bonded in a square pyramidal geometry to one N(12); one N(25); one N(40); one O(12,16); and one O(4,8) atom. The Cu(4)-N(12) bond length is 1.99 Å. The Cu(4)-N(25) bond length is 2.13 Å. The Cu(4)-N(40) bond length is 1.96 Å. The Cu(4)-O(12,16) bond length is 2.11 Å. The Cu(4)-O(4,8) bond length is 2.09 Å. In the fifth Cu site, Cu(6) is bonded in a square pyramidal geometry to one N(14), one N(32), one N(34), one O(10), and one O(6) atom. The Cu(6)-N(14) bond length is 1.99 Å. The Cu(6)-N(32) bond length is 2.13 Å. The Cu(6)-N(34) bond length is 1.96 Å. The Cu(6)-O(10) bond length is 2.09 Å. The Cu(6)-O(6) bond length is 2.07 Å. In the sixth Cu site, Cu(8) is bonded in a square pyramidal geometry to one N(16); one N(29); one N(36); one O(12,16); and one O(4,8) atom. The Cu(8)-N(16) bond length is 1.99 Å. The Cu(8)-N(29) bond length is 2.13 Å. The Cu(8)-N(36) bond length is 1.96 Å. The Cu(8)-O(12,16) bond length is 2.11 Å. The Cu(8)-O(4,8) bond length is 2.09 Å. There are thirty-nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1); one N(9); and one H(1,5) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(9) bond length is 1.34 Å. The C(1)-H(1,5) bond length is 1.09 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(10), one N(2), and one H(2) atom. The C(2)-N(10) bond length is 1.34 Å. The C(2)-N(2) bond length is 1.33 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3,7) is bonded in a trigonal planar geometry to one N(11); one N(3,7); and one H(3,7) atom. The C(3,7)-N(11) bond length is 1.34 Å. The C(3,7)-N(3,7) bond length is 1.33 Å. The C(3,7)-H(3,7) bond length is 1.09 Å. In the fourth C site, C(4,8) is bonded in a trigonal planar geometry to one N(12); one N(4,6); and one H(4,6,8) atom. The C(4,8)-N(12) bond length is 1.34 Å. The C(4,8)-N(4,6) bond length is 1.33 Å. The C(4,8)-H(4,6,8) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(13); one N(5); and one H(1,5) atom. The C(5)-N(13) bond length is 1.34 Å. The C(5)-N(5) bond length is 1.33 Å. The C(5)-H(1,5) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(14); one N(4,6); and one H(4,6,8) atom. The C(6)-N(14) bond length is 1.34 Å. The C(6)-N(4,6) bond length is 1.33 Å. The C(6)-H(4,6,8) bond length is 1.09 Å. In the seventh C site, C(9) is bonded in a distorted trigonal planar geometry to one C(17), one N(33), and one N(9) atom. The C(9)-C(17) bond length is 1.41 Å. The C(9)-N(33) bond length is 1.36 Å. The C(9)-N(9) bond length is 1.35 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(18), one N(10), and one N(34) atom. The C(10)-C(18) bond length is 1.41 Å. The C(10)-N(10) bond length is 1.35 Å. The C(10)-N(34) bond length is 1.36 Å. In the ninth C site, C(11,15) is bonded in a distorted trigonal planar geometry to one C(19,23); one N(11); and one N(35) atom. The C(11,15)-C(19,23) bond length is 1.41 Å. The C(11,15)-N(11) bond length is 1.35 Å. The C(11,15)-N(35) bond length is 1.36 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(20), one N(12), and one N(36) atom. The C(12)-C(20) bond length is 1.41 Å. The C(12)-N(12) bond length is 1.35 Å. The C(12)-N(36) bond length is 1.36 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(21), one N(13), and one N(37) atom. The C(13)-C(21) bond length is 1.41 Å. The C(13)-N(13) bond length is 1.35 Å. The C(13)-N(37) bond length is 1.36 Å. In the twelfth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(22), one N(14), and one N(38) atom. The C(14)-C(22) bond length is 1.41 Å. The C(14)-N(14) bond length is 1.35 Å. The C(14)-N(38) bond length is 1.36 Å. In the thirteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(24), one N(16), and one N(40) atom. The C(16)-C(24) bond length is 1.41 Å. The C(16)-N(16) bond length is 1.35 Å. The C(16)-N(40) bond length is 1.36 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(25), one C(9), and one N(25) atom. The C(17)-C(25) bond length is 1.41 Å. The C(17)-N(25) bond length is 1.38 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(10), one C(26), and one N(26) atom. The C(18)-C(26) bond length is 1.41 Å. The C(18)-N(26) bond length is 1.38 Å. In the sixteenth C site, C(19,23) is bonded in a distorted single-bond geometry to one C(11,15); one C(27,31); and one N(27,31) atom. The C(19,23)-C(27,31) bond length is 1.41 Å. The C(19,23)-N(27,31) bond length is 1.38 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(28), and one N(28) atom. The C(20)-C(28) bond length is 1.41 Å. The C(20)-N(28) bond length is 1.38 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(13), one C(29), and one N(29) atom. The C(21)-C(29) bond length is 1.41 Å. The C(21)-N(29) bond length is 1.38 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(14), one C(30), and one N(30) atom. The C(22)-C(30) bond length is 1.41 Å. The C(22)-N(30) bond length is 1.38 Å. In the twentieth C site, C(24) is bonded in a distorted single-bond geometry to one C(16), one C(32), and one N(32) atom. The C(24)-C(32) bond length is 1.41 Å. The C(24)-N(32) bond length is 1.38 Å. In the twenty-first C site, C(25) is bonded in a distorted trigonal planar geometry to one C(17), one N(1), and one N(17) atom. The C(25)-N(1) bond length is 1.36 Å. The C(25)-N(17) bond length is 1.35 Å. In the twenty-second C site, C(26) is bonded in a distorted trigonal planar geometry to one C(18); one N(18,20,22); and one N(2) atom. The C(26)-N(18,20,22) bond length is 1.35 Å. The C(26)-N(2) bond length is 1.36 Å. In the twenty-third C site, C(27,31) is bonded in a distorted trigonal planar geometry to one C(19,23); one N(19,23); and one N(3,7) atom. The C(27,31)-N(19,23) bond length is 1.35 Å. The C(27,31)-N(3,7) bond length is 1.36 Å. In the twenty-fourth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(20); one N(18,20,22); and one N(4,6) atom. The C(28)-N(18,20,22) bond length is 1.35 Å. The C(28)-N(4,6) bond length is 1.36 Å. In the twenty-fifth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(21), one N(21), and one N(5) atom. The C(29)-N(21) bond length is 1.35 Å. The C(29)-N(5) bond length is 1.36 Å. In the twenty-sixth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(22); one N(18,20,22); and one N(4,6) atom. The C(30)-N(18,20,22) bond length is 1.35 Å. The C(30)-N(4,6) bond length is 1.36 Å. In the twenty-seventh C site, C(32) is bonded in a distorted trigonal planar geometry to one C(24), one N(24), and one N(8) atom. The C(32)-N(24) bond length is 1.35 Å. The C(32)-N(8) bond length is 1.36 Å. In the twenty-eighth C site, C(33) is bonded in a trigonal planar geometry to one N(25); one N(33); and one H(25,29) atom. The C(33)-N(25) bond length is 1.34 Å. The C(33)-N(33) bond length is 1.36 Å. The C(33)-H(25,29) bond length is 1.08 Å. In the twenty-ninth C site, C(34) is bonded in a trigonal planar geometry to one N(26), one N(34), and one H(26) atom. The C(34)-N(26) bond length is 1.34 Å. The C(34)-N(34) bond length is 1.36 Å. The C(34)-H(26) bond length is 1.08 Å. In the thirtieth C site, C(35,39) is bonded in a trigonal planar geometry to one N(27,31); one N(35); and one H(27,31) atom. The C(35,39)-N(27,31) bond length is 1.34 Å. The C(35,39)-N(35) bond length is 1.36 Å. The C(35,39)-H(27,31) bond length is 1.08 Å. In the thirty-first C site, C(36) is bonded in a trigonal planar geometry to one N(28), one N(36), and one H(28) atom. The C(36)-N(28) bond length is 1.34 Å. The C(36)-N(36) bond length is 1.36 Å. The C(36)-H(28) bond length is 1.08 Å. In the thirty-second C site, C(37) is bonded in a trigonal planar geometry to one N(29); one N(37); and one H(25,29) atom. The C(37)-N(29) bond length is 1.34 Å. The C(37)-N(37) bond length is 1.36 Å. The C(37)-H(25,29) bond length is 1.08 Å. In the thirty-third C site, C(38) is bonded in a trigonal planar geometry to one N(30); one N(38); and one H(30,32) atom. The C(38)-N(30) bond length is 1.34 Å. The C(38)-N(38) bond length is 1.36 Å. The C(38)-H(30,32) bond length is 1.08 Å. In the thirty-fourth C site, C(40) is bonded in a trigonal planar geometry to one N(32); one N(40); and one H(30,32) atom. The C(40)-N(32) bond length is 1.34 Å. The C(40)-N(40) bond length is 1.36 Å. The C(40)-H(30,32) bond length is 1.08 Å. In the thirty-fifth C site, C(41,45) is bonded in a distorted bent 120 degrees geometry to one O(1,5) and one O(9,13) atom. The C(41,45)-O(1,5) bond length is 1.28 Å. The C(41,45)-O(9,13) bond length is 1.27 Å. In the thirty-sixth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(2) atom. The C(42)-O(10) bond length is 1.27 Å. The C(42)-O(2) bond length is 1.28 Å. In the thirty-seventh C site, C(43,47) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(3) atom. The C(43,47)-O(11) bond length is 1.27 Å. The C(43,47)-O(3) bond length is 1.28 Å. In the thirty-eighth C site, C(44,48) is bonded in a distorted bent 120 degrees geometry to one O(12,16) and one O(4,8) atom. The C(44,48)-O(12,16) bond length is 1.27 Å. The C(44,48)-O(4,8) bond length is 1.28 Å. In the thirty-ninth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(6) atom. The C(46)-O(14) bond length is 1.27 Å. The C(46)-O(6) bond length is 1.28 Å. There are thirty-four 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(25) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(26) atom. In the third N site, N(3,7) is bonded in a bent 120 degrees geometry to one C(27,31) and one C(3,7) atom. In the fourth N site, N(4,6) is bonded in a bent 120 degrees geometry to one C(28) and one C(4,8) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(29) and one C(5) atom. In the sixth N site, N(8) is bonded in a bent 120 degrees geometry to one C(32) and one C(4,8) atom. The N(8)-C(4,8) bond length is 1.33 Å. In the seventh N site, N(9) is bonded in a trigonal planar geometry to one Cu(1,5); one C(1); and one C(9) atom. In the eighth N site, N(10) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(2) atom. In the ninth N site, N(11) is bonded in a trigonal planar geometry to one Cu(3,7); one C(11,15); and one C(3,7) atom. In the tenth N site, N(12) is bonded in a trigonal planar geometry to one Cu(4); one C(12); and one C(4,8) atom. In the eleventh N site, N(13) is bonded in a trigonal planar geometry to one Cu(1,5); one C(13); and one C(5) atom. The N(13)-Cu(1,5) bond length is 1.98 Å. In the twelfth N site, N(14) is bonded in a trigonal planar geometry to one Cu(6), one C(14), and one C(6) atom. In the thirteenth N site, N(15) is bonded in a trigonal planar geometry to one Cu(3,7); one C(11,15); and one C(3,7) atom. The N(15)-Cu(3,7) bond length is 1.98 Å. The N(15)-C(11,15) bond length is 1.35 Å. The N(15)-C(3,7) bond length is 1.34 Å. In the fourteenth N site, N(16) is bonded in a trigonal planar geometry to one Cu(8); one C(16); and one C(4,8) atom. The N(16)-C(4,8) bond length is 1.34 Å. In the fifteenth N site, N(17) is bonded in a trigonal planar geometry to one C(25), one H(17), and one H(9) atom. The N(17)-H(17) bond length is 1.01 Å. The N(17)-H(9) bond length is 1.03 Å. In the sixteenth N site, N(18,20,22) is bonded in a trigonal planar geometry to one C(26), one H(10), and one H(18) atom. The N(18,20,22)-H(10) bond length is 1.03 Å. The N(18,20,22)-H(18) bond length is 1.01 Å. In the seventeenth N site, N(19,23) is bonded in a trigonal planar geometry to one C(27,31); one H(11,15); and one H(19,23) atom. The N(19,23)-H(11,15) bond length is 1.03 Å. The N(19,23)-H(19,23) bond length is 1.01 Å. In the eighteenth N site, N(21) is bonded in a trigonal planar geometry to one C(29), one H(13), and one H(21) atom. The N(21)-H(13) bond length is 1.03 Å. The N(21)-H(21) bond length is 1.01 Å. In the nineteenth N site, N(24) is bonded in a trigonal planar geometry to one C(32), one H(16), and one H(24) atom. The N(24)-H(16) bond length is 1.03 Å. The N(24)-H(24) bond length is 1.01 Å. In the twentieth N site, N(25) is bonded in a distorted trigonal planar geometry to one Cu(4), one C(17), and one C(33) atom. In the twenty-first N site, N(26) is bonded in a distorted trigonal planar geometry to one Cu(3,7); one C(18); and one C(34) atom. In the twenty-second N site, N(27,31) is bonded in a distorted trigonal planar geometry to one Cu(1,5); one C(19,23); and one C(35,39) atom. In the twenty-third N site, N(28) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(20), and one C(36) atom. In the twenty-fourth N site, N(29) is bonded in a distorted trigonal planar geometry to one Cu(8), one C(21), and one C(37) atom. In the twenty-fifth N site, N(30) is bonded in a distorted trigonal planar geometry to one Cu(3,7); one C(22); and one C(38) atom. The N(30)-Cu(3,7) bond length is 2.12 Å. In the twenty-sixth N site, N(32) is bonded in a distorted trigonal planar geometry to one Cu(6), one C(24), and one C(40) atom. In the twenty-seventh N site, N(33) is bonded in a trigonal planar geometry to one Cu(1,5); one C(33); and one C(9) atom. The N(33)-Cu(1,5) bond length is 1.96 Å. In the twenty-eighth N site, N(34) is bonded in a trigonal planar geometry to one Cu(6), one C(10), and one C(34) atom. In the twenty-ninth N site, N(35) is bonded in a trigonal planar geometry to one Cu(3,7); one C(11,15); and one C(35,39) atom. The N(35)-Cu(3,7) bond length is 1.96 Å. In the thirtieth N site, N(36) is bonded in a trigonal planar geometry to one Cu(8), one C(12), and one C(36) atom. In the thirty-first N site, N(37) is bonded in a trigonal planar geometry to one Cu(1,5); one C(13); and one C(37) atom. In the thirty-second N site, N(38) is bonded in a trigonal planar geometry to one Cu(2), one C(14), and one C(38) atom. In the thirty-third N site, N(39) is bonded in a trigonal planar geometry to one Cu(3,7); one C(11,15); and one C(35,39) atom. The N(39)-C(11,15) bond length is 1.36 Å. The N(39)-C(35,39) bond length is 1.36 Å. In the thirty-fourth N site, N(40) is bonded in a trigonal planar geometry to one Cu(4), one C(16), and one C(40) atom. There are twenty-three inequivalent H sites. In the first H site, H(1,5) 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(3,7) is bonded in a single-bond geometry to one C(3,7) atom. In the fourth H site, H(4,6,8) is bonded in a single-bond geometry to one C(4,8) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one N(17) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one N(18,20,22) atom. In the seventh H site, H(11,15) is bonded in a single-bond geometry to one N(19,23) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one N(18,20,22) atom. The H(12)-N(18,20,22) bond length is 1.03 Å. In the ninth H site, H(13) is bonded in a single-bond geometry to one N(21) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one N(18,20,22) atom. The H(14)-N(18,20,22) bond length is 1.03 Å. In the eleventh H site, H(16) is bonded in a single-bond geometry to one N(24) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one N(17) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one N(18,20,22) atom. In the fourteenth H site, H(19,23) is bonded in a single-bond geometry to one N(19,23) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one N(18,20,22) atom. The H(20)-N(18,20,22) bond length is 1.01 Å. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one N(21) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one N(18,20,22) atom. The H(22)-N(18,20,22) bond length is 1.01 Å. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one N(24) atom. In the nineteenth H site, H(25,29) is bonded in a single-bond geometry to one C(33) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the twenty-first H site, H(27,31) is bonded in a single-bond geometry to one C(35,39) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(36) atom. In the twenty-third H site, H(30,32) is bonded in a single-bond geometry to one C(38) atom. There are twelve inequivalent O sites. In the first O site, O(1,5) is bonded in a distorted bent 120 degrees geometry to one Cu(1,5) and one C(41,45) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(42) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(3,7) and one C(43,47) atom. In the fourth O site, O(4,8) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(44,48) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(46) atom. In the sixth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(3,7) and one C(43,47) atom. The O(7)-Cu(3,7) bond length is 2.10 Å. The O(7)-C(43,47) bond length is 1.28 Å. In the seventh O site, O(9,13) is bonded in a distorted bent 120 degrees geometry to one Cu(1,5) and one C(41,45) atom. In the eighth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(42) atom. In the ninth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(3,7) and one C(43,47) atom. The O(11)-Cu(3,7) bond length is 2.13 Å. In the tenth O site, O(12,16) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(44,48) atom. In the eleventh O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(46) atom. In the twelfth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Cu(3,7) and one C(43,47) atom. The O(15)-C(43,47) bond length is 1.27 Å. Linkers: 1 NC1=C2[N]C=[N]=C2[N]C=N1 ,1 Nc1ncnc2c1N=C[N]2 ,3 NC1=NC=[N]=C2[C]1N=C[N]2 ,1 NC1=C2N=CN=C2[N]C=N1 ,1 NC1=NC=[N]=C2C1=NC=N2. Metal clusters: 2 C[C]1O[Cu]2O[C](C)O[Cu]2O1 ,4 [Cu]. The MOF has largest included sphere 5.01 A, density 1.31 g/cm3, surface area 3909.07 m2/g, accessible volume 0.40 cm3/g