Er2Cu3C40H36(N3O17)2(CH)2 crystallizes in the monoclinic Pc space group. The structure consists of four 02329_fluka molecules inside a Er2Cu3C40H36(N3O17)2 framework. In the Er2Cu3C40H36(N3O17)2 framework, there are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(15), one O(19), one O(25), one O(3), one O(30), and one O(7) atom. The Er(1)-O(11) bond length is 2.32 Å. The Er(1)-O(13) bond length is 2.22 Å. The Er(1)-O(15) bond length is 2.41 Å. The Er(1)-O(19) bond length is 2.35 Å. The Er(1)-O(25) bond length is 2.33 Å. The Er(1)-O(3) bond length is 2.48 Å. The Er(1)-O(30) bond length is 2.33 Å. The Er(1)-O(7) bond length is 2.34 Å. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(16), one O(20), one O(26), one O(29), one O(4), and one O(8) atom. The Er(2)-O(12) bond length is 2.32 Å. The Er(2)-O(14) bond length is 2.22 Å. The Er(2)-O(16) bond length is 2.41 Å. The Er(2)-O(20) bond length is 2.35 Å. The Er(2)-O(26) bond length is 2.33 Å. The Er(2)-O(29) bond length is 2.33 Å. The Er(2)-O(4) bond length is 2.48 Å. The Er(2)-O(8) bond length is 2.34 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1,2) is bonded in a distorted square pyramidal geometry to one N(1), one N(5), one O(1), one O(27), and one O(34) atom. The Cu(1,2)-N(1) bond length is 1.96 Å. The Cu(1,2)-N(5) bond length is 1.97 Å. The Cu(1,2)-O(1) bond length is 1.97 Å. The Cu(1,2)-O(27) bond length is 1.99 Å. The Cu(1,2)-O(34) bond length is 2.40 Å. In the second Cu site, Cu(3) is bonded in a distorted octahedral geometry to two equivalent N(3,4); two equivalent O(17,18); and two equivalent O(9,10) atoms. Both Cu(3)-N(3,4) bond lengths are 1.96 Å. Both Cu(3)-O(17,18) bond lengths are 1.97 Å. Both Cu(3)-O(9,10) bond lengths are 2.61 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(11); one C(3,4); and one N(1) atom. The C(1)-C(11) bond length is 1.51 Å. The C(1)-C(3,4) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(12); one C(3,4); and one N(2) atom. The C(2)-C(12) bond length is 1.51 Å. The C(2)-C(3,4) bond length is 1.40 Å. The C(2)-N(2) bond length is 1.36 Å. In the third C site, C(3,4) is bonded in a trigonal planar geometry to one C(1); one C(13,14); and one C(5,6) atom. The C(3,4)-C(13,14) bond length is 1.52 Å. The C(3,4)-C(5,6) bond length is 1.41 Å. In the fourth C site, C(5,6) is bonded in a distorted single-bond geometry to one C(3,4) and one H(9,10) atom. The C(5,6)-H(9,10) bond length is 1.09 Å. In the fifth C site, C(7,8) is bonded in a distorted single-bond geometry to one C(9,10) and one H(15,16) atom. The C(7,8)-C(9,10) bond length is 1.39 Å. The C(7,8)-H(15,16) bond length is 1.09 Å. In the sixth C site, C(9,10) is bonded in a distorted trigonal planar geometry to one C(7,8); one N(1); and one H(21,22) atom. The C(9,10)-N(1) bond length is 1.33 Å. The C(9,10)-H(21,22) bond length is 1.09 Å. In the seventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(5) atom. The C(11)-O(1) bond length is 1.29 Å. The C(11)-O(5) bond length is 1.26 Å. In the eighth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(6) atom. The C(12)-O(2) bond length is 1.29 Å. The C(12)-O(6) bond length is 1.26 Å. In the ninth C site, C(13,14) is bonded in a distorted bent 120 degrees geometry to one C(3,4); one O(13); and one O(9,10) atom. The C(13,14)-O(13) bond length is 1.28 Å. The C(13,14)-O(9,10) bond length is 1.25 Å. In the tenth C site, C(15,16) is bonded in a distorted trigonal planar geometry to one C(17); one C(25); and one N(3,4) atom. The C(15,16)-C(17) bond length is 1.40 Å. The C(15,16)-C(25) bond length is 1.51 Å. The C(15,16)-N(3,4) bond length is 1.35 Å. In the eleventh C site, C(17) is bonded in a trigonal planar geometry to one C(15,16); one C(19,20); and one C(27) atom. The C(17)-C(19,20) bond length is 1.40 Å. The C(17)-C(27) bond length is 1.51 Å. In the twelfth C site, C(18) is bonded in a trigonal planar geometry to one C(15,16); one C(19,20); and one C(28) atom. The C(18)-C(15,16) bond length is 1.40 Å. The C(18)-C(19,20) bond length is 1.40 Å. The C(18)-C(28) bond length is 1.51 Å. In the thirteenth C site, C(19,20) is bonded in a distorted single-bond geometry to one C(17) and one H(27,28) atom. The C(19,20)-H(27,28) bond length is 1.09 Å. In the fourteenth C site, C(21,22) is bonded in a distorted single-bond geometry to one C(23,24) and one H(29,30) atom. The C(21,22)-C(23,24) bond length is 1.39 Å. The C(21,22)-H(29,30) bond length is 1.09 Å. In the fifteenth C site, C(23,24) is bonded in a distorted trigonal planar geometry to one C(21,22); one N(3,4); and one H(31,32) atom. The C(23,24)-N(3,4) bond length is 1.34 Å. The C(23,24)-H(31,32) bond length is 1.09 Å. In the sixteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(15,16); one O(17,18); and one O(21,22) atom. The C(25)-O(17,18) bond length is 1.28 Å. The C(25)-O(21,22) bond length is 1.25 Å. In the seventeenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(15,16); one O(17,18); and one O(21,22) atom. The C(26)-C(15,16) bond length is 1.51 Å. The C(26)-O(17,18) bond length is 1.28 Å. The C(26)-O(21,22) bond length is 1.25 Å. In the eighteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(23), and one O(25) atom. The C(27)-O(23) bond length is 1.27 Å. The C(27)-O(25) bond length is 1.27 Å. In the nineteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(24), and one O(26) atom. The C(28)-O(24) bond length is 1.27 Å. The C(28)-O(26) bond length is 1.27 Å. In the twentieth C site, C(29,30) is bonded in a distorted trigonal planar geometry to one C(31); one C(39,40); and one N(5) atom. The C(29,30)-C(31) bond length is 1.40 Å. The C(29,30)-C(39,40) bond length is 1.50 Å. The C(29,30)-N(5) bond length is 1.36 Å. In the twenty-first C site, C(31) is bonded in a trigonal planar geometry to one C(29,30); one C(33,34); and one C(41,42) atom. The C(31)-C(33,34) bond length is 1.41 Å. The C(31)-C(41,42) bond length is 1.53 Å. In the twenty-second C site, C(32) is bonded in a trigonal planar geometry to one C(29,30); one C(33,34); and one C(41,42) atom. The C(32)-C(29,30) bond length is 1.40 Å. The C(32)-C(33,34) bond length is 1.41 Å. The C(32)-C(41,42) bond length is 1.53 Å. In the twenty-third C site, C(33,34) is bonded in a distorted single-bond geometry to one C(31) and one H(33,34) atom. The C(33,34)-H(33,34) bond length is 1.09 Å. In the twenty-fourth C site, C(37,38) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(37,38) atom. The C(37,38)-N(5) bond length is 1.34 Å. The C(37,38)-H(37,38) bond length is 1.09 Å. In the twenty-fifth C site, C(39,40) is bonded in a distorted bent 120 degrees geometry to one C(29,30); one O(27); and one O(29) atom. The C(39,40)-O(27) bond length is 1.30 Å. The C(39,40)-O(29) bond length is 1.25 Å. In the twenty-sixth C site, C(41,42) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(31), and one O(33) atom. The C(41,42)-O(31) bond length is 1.26 Å. The C(41,42)-O(33) bond length is 1.26 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1,2); one C(1); and one C(9,10) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1,2); one C(2); and one C(9,10) atom. The N(2)-Cu(1,2) bond length is 1.96 Å. The N(2)-C(9,10) bond length is 1.33 Å. In the third N site, N(3,4) is bonded in a trigonal planar geometry to one Cu(3); one C(15,16); and one C(23,24) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Cu(1,2); one C(29,30); and one C(37,38) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1,2); one C(29,30); and one C(37,38) atom. The N(6)-Cu(1,2) bond length is 1.97 Å. The N(6)-C(29,30) bond length is 1.36 Å. The N(6)-C(37,38) bond length is 1.34 Å. There are twenty-four inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(3) atom. The H(1,2)-O(3) bond length is 0.97 Å. In the second H site, H(3,4) is bonded in a distorted single-bond geometry to one O(28) and one O(3) atom. The H(3,4)-O(28) bond length is 1.65 Å. The H(3,4)-O(3) bond length is 1.01 Å. In the third H site, H(5) is bonded in a distorted linear geometry to one O(23) and one O(7) atom. The H(5)-O(23) bond length is 1.59 Å. The H(5)-O(7) bond length is 1.02 Å. In the fourth H site, H(6) is bonded in a distorted linear geometry to one O(24) and one O(8) atom. The H(6)-O(24) bond length is 1.59 Å. The H(6)-O(8) bond length is 1.02 Å. In the fifth H site, H(7) is bonded in a single-bond geometry to one O(7) atom. The H(7)-O(7) bond length is 0.97 Å. In the sixth H site, H(8) is bonded in a single-bond geometry to one O(8) atom. The H(8)-O(8) bond length is 0.97 Å. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(5,6) atom. In the eighth H site, H(11) is bonded in a distorted single-bond geometry to one O(11) atom. The H(11)-O(11) bond length is 1.01 Å. In the ninth H site, H(12) is bonded in a distorted single-bond geometry to one O(12) atom. The H(12)-O(12) bond length is 1.01 Å. In the tenth H site, H(13) is bonded in a distorted single-bond geometry to one O(11) and one O(21,22) atom. The H(13)-O(11) bond length is 1.00 Å. The H(13)-O(21,22) bond length is 1.61 Å. In the eleventh H site, H(14) is bonded in a distorted single-bond geometry to one O(12) and one O(21,22) atom. The H(14)-O(12) bond length is 1.00 Å. The H(14)-O(21,22) bond length is 1.61 Å. In the twelfth H site, H(15,16) is bonded in a single-bond geometry to one C(7,8) atom. In the thirteenth H site, H(17) is bonded in a distorted single-bond geometry to one O(15) and one O(5) atom. The H(17)-O(15) bond length is 1.00 Å. The H(17)-O(5) bond length is 1.66 Å. In the fourteenth H site, H(18) is bonded in a distorted single-bond geometry to one O(16) and one O(6) atom. The H(18)-O(16) bond length is 1.00 Å. The H(18)-O(6) bond length is 1.66 Å. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one O(15) atom. The H(19)-O(15) bond length is 0.98 Å. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one O(16) atom. The H(20)-O(16) bond length is 0.98 Å. In the seventeenth H site, H(21,22) is bonded in a single-bond geometry to one C(9,10) atom. In the eighteenth H site, H(23,24) is bonded in a single-bond geometry to one O(19) atom. The H(23,24)-O(19) bond length is 0.99 Å. In the nineteenth H site, H(25,26) is bonded in a single-bond geometry to one O(19) atom. The H(25,26)-O(19) bond length is 0.99 Å. In the twentieth H site, H(27,28) is bonded in a single-bond geometry to one C(19,20) atom. In the twenty-first H site, H(29,30) is bonded in a single-bond geometry to one C(21,22) atom. In the twenty-second H site, H(31,32) is bonded in a single-bond geometry to one C(23,24) atom. In the twenty-third H site, H(33,34) is bonded in a single-bond geometry to one C(33,34) atom. In the twenty-fourth H site, H(37,38) is bonded in a single-bond geometry to one C(37,38) atom. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1,2) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1,2) and one C(12) atom. The O(2)-Cu(1,2) bond length is 1.97 Å. In the third O site, O(3) is bonded in a water-like geometry to one Er(1); one H(1,2); and one H(3,4) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Er(2); one H(1,2); and one H(3,4) atom. The O(4)-H(1,2) bond length is 0.97 Å. The O(4)-H(3,4) bond length is 1.01 Å. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one C(11) and one H(17) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one C(12) and one H(18) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Er(1), one H(5), and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Er(2), one H(6), and one H(8) atom. In the ninth O site, O(9,10) is bonded in a single-bond geometry to one Cu(3) and one C(13,14) atom. In the tenth O site, O(11) is bonded in a distorted water-like geometry to one Er(1), one H(11), and one H(13) atom. In the eleventh O site, O(12) is bonded in a distorted water-like geometry to one Er(2), one H(12), and one H(14) atom. In the twelfth O site, O(13) is bonded in a distorted linear geometry to one Er(1) and one C(13,14) atom. In the thirteenth O site, O(14) is bonded in a distorted linear geometry to one Er(2) and one C(13,14) atom. The O(14)-C(13,14) bond length is 1.28 Å. In the fourteenth O site, O(15) is bonded in a distorted water-like geometry to one Er(1), one H(17), and one H(19) atom. In the fifteenth O site, O(16) is bonded in a distorted water-like geometry to one Er(2), one H(18), and one H(20) atom. In the sixteenth O site, O(17,18) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(25) atom. In the seventeenth O site, O(19) is bonded in a distorted water-like geometry to one Er(1); one H(23,24); and one H(25,26) atom. In the eighteenth O site, O(20) is bonded in a distorted water-like geometry to one Er(2); one H(23,24); and one H(25,26) atom. The O(20)-H(23,24) bond length is 0.99 Å. The O(20)-H(25,26) bond length is 0.99 Å. In the nineteenth O site, O(21,22) is bonded in a 2-coordinate geometry to one C(25) and one H(13) atom. In the twentieth O site, O(23) is bonded in a water-like geometry to one C(27) and one H(5) atom. In the twenty-first O site, O(24) is bonded in a water-like geometry to one C(28) and one H(6) atom. In the twenty-second O site, O(25) is bonded in a distorted single-bond geometry to one Er(1) and one C(27) atom. In the twenty-third O site, O(26) is bonded in a distorted single-bond geometry to one Er(2) and one C(28) atom. In the twenty-fourth O site, O(27) is bonded in a distorted trigonal planar geometry to one Cu(1,2); one C(39,40); and one H(3,4) atom. The O(27)-H(3,4) bond length is 1.65 Å. In the twenty-fifth O site, O(28) is bonded in a distorted trigonal planar geometry to one Cu(1,2); one C(39,40); and one H(3,4) atom. The O(28)-Cu(1,2) bond length is 1.99 Å. The O(28)-C(39,40) bond length is 1.30 Å. In the twenty-sixth O site, O(29) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(39,40) atom. In the twenty-seventh O site, O(30) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(39,40) atom. The O(30)-C(39,40) bond length is 1.25 Å. In the twenty-eighth O site, O(31) is bonded in a distorted single-bond geometry to one C(41,42) atom. In the twenty-ninth O site, O(32) is bonded in a distorted single-bond geometry to one C(41,42) atom. The O(32)-C(41,42) bond length is 1.26 Å. In the thirtieth O site, O(33) is bonded in a distorted bent 150 degrees geometry to one Cu(1,2) and one C(41,42) atom. The O(33)-Cu(1,2) bond length is 2.40 Å. In the thirty-first O site, O(34) is bonded in a distorted bent 150 degrees geometry to one Cu(1,2) and one C(41,42) atom. The O(34)-C(41,42) bond length is 1.26 Å. Linkers: 11 [O]C(=O)c1cccnc1C([O])=O. Metal clusters: 4 [Er] ,6 [Cu]. The MOF has largest included sphere 4.02 A, density 1.98 g/cm3, surface area 3134.01 m2/g, accessible volume 0.13 cm3/g