CuC17N3H11O5(CH)3 crystallizes in the orthorhombic Pna2_1 space group. The structure consists of twelve 02329_fluka molecules inside a CuC17N3H11O5 framework. In the CuC17N3H11O5 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(4), and one O(5) atom. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-N(2) bond length is 2.04 Å. The Cu(1)-O(4) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 1.93 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(1), and one H(7) atom. The C(1)-C(5) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(7) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(2)-N(2) bond length is 1.30 Å. The C(2)-H(13) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(5) atom. The C(3)-C(10) bond length is 1.54 Å. The C(3)-O(1) bond length is 1.21 Å. The C(3)-O(5) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(2), and one H(12) atom. The C(4)-C(18) bond length is 1.44 Å. The C(4)-N(2) bond length is 1.30 Å. The C(4)-H(12) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(6) atom. The C(5)-C(17) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(3), and one H(5) atom. The C(6)-N(3) bond length is 1.50 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(8)-C(18) bond length is 1.39 Å. The C(8)-H(9) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(19) atom. The C(9)-C(11) bond length is 1.42 Å. The C(9)-C(15) bond length is 1.36 Å. The C(9)-C(19) bond length is 1.58 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(15), one C(20), and one C(3) atom. The C(10)-C(15) bond length is 1.38 Å. The C(10)-C(20) bond length is 1.38 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(11)-H(2) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(13)-N(1) bond length is 1.37 Å. The C(13)-H(14) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(3), and one O(2) atom. The C(14)-C(18) bond length is 1.54 Å. The C(14)-N(3) bond length is 1.30 Å. The C(14)-O(2) bond length is 1.24 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(11) atom. The C(15)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(17)-H(1) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(8) atom. In the sixteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(19)-O(3) bond length is 1.27 Å. The C(19)-O(4) bond length is 1.23 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(10) and one H(10) atom. The C(20)-H(10) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), 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(2), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(14), one C(6), and one H(4) atom. The N(3)-H(4) bond length is 0.88 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(17) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(4) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(2) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(13) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(14) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(19) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(1) and one C(19) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[C]C(=O)/[NH]=C\C1=CC=CN([CH]1)[Cu](N([CH])[CH])(OC(=O)c1cccc(c1)C(=O)[O])OC(=O)c1cccc(c1)C(=O)[O].[C][C]=[C].[C]N=[C].[C][CH][C].[O][C]=O.[C][C].[C][C].[C][C].[C][N].[C][N].[C]=O.[C]=O.[C]=O.[C]=O.[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[NH] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].O=C(c1cccc(c1)C(=O)[O])O[Cu](N1[CH][C]=CC=C1)(N1[CH][C]=[C]C=C1)OC(=O)c1cccc(c1)C(=O)[O].[C][CH]C(=[C])/C=[NH]\C(=O)[C].[CH]=[C][C]N[C]=O.[C]N=[C].[C]N=[CH].[O][C]=O.[C][C].[C]=O.[C]=O.[C]=O.[C]=[CH].[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].O=C(c1cccc(c1)C(=O)[O])O[Cu](N1[CH][C]=[C]C=C1)(N([CH])[CH])OC(=O)c1cccc(c1)C(=O)[O].[C][CH]C(=[C])/C=[NH]\C(=O)[C].[NH][C][C]=[CH].[C]N=[C].[C]N=[C].[O][C]=O.[C][C].[C]=O.[C]=O.[C]=O.[C]=O.[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[C]C(=O)/[NH]=C\C1=CC=CN([CH]1)[Cu](N([CH])[CH])(OC(=O)c1cccc(c1)C(=O)[O])OC(=O)c1cccc(c1)C(=O)[O].[C]C(=[C])[CH].[C][C]=[C].[C]N=[C].[C]N=[C].[O][C]=O.[C][C].[C][C].[C][C].[C]=O.[C]=O.[C]=O.[C]=O.[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[NH] ,2 O=C(c1cccnc1)/[NH]=C\c1cccnc1. Metal clusters: 2 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.85 A, density 1.22 g/cm3, surface area 4904.67 m2/g, accessible volume 0.31 cm3/g