Fe3C56H34(N3O5)2 crystallizes in the triclinic P1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. The Fe(1)-N(1) bond length is 2.00 Å. The Fe(1)-N(2) bond length is 1.99 Å. The Fe(1)-N(3) bond length is 1.97 Å. The Fe(1)-N(4) bond length is 2.02 Å. The Fe(1)-N(5) bond length is 2.18 Å. The Fe(1)-N(6) bond length is 2.18 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(10) bond length is 1.87 Å. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.06 Å. The Fe(2)-O(7) bond length is 2.05 Å. The Fe(2)-O(9) bond length is 1.87 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(3)-O(10) bond length is 2.02 Å. The Fe(3)-O(2) bond length is 2.03 Å. The Fe(3)-O(4) bond length is 2.03 Å. The Fe(3)-O(6) bond length is 2.03 Å. The Fe(3)-O(8) bond length is 2.03 Å. The Fe(3)-O(9) bond length is 2.02 Å. There are fifty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(45), one C(5), and one N(1) atom. The C(1)-C(45) bond length is 1.44 Å. The C(1)-C(5) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(46), one C(6), and one N(1) atom. The C(2)-C(46) bond length is 1.44 Å. The C(2)-C(6) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(47), one C(7), and one N(2) atom. The C(3)-C(47) bond length is 1.44 Å. The C(3)-C(7) bond length is 1.40 Å. The C(3)-N(2) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(48), one C(8), and one N(2) atom. The C(4)-C(48) bond length is 1.44 Å. The C(4)-C(8) bond length is 1.40 Å. The C(4)-N(2) bond length is 1.39 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(9) atom. The C(5)-C(17) bond length is 1.49 Å. The C(5)-C(9) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(18), and one C(2) atom. The C(6)-C(10) bond length is 1.40 Å. The C(6)-C(18) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(19), and one C(3) atom. The C(7)-C(11) bond length is 1.40 Å. The C(7)-C(19) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(20), and one C(4) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(20) bond length is 1.49 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one C(5), and one N(3) atom. The C(9)-C(13) bond length is 1.44 Å. The C(9)-N(3) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(14), one C(6), and one N(4) atom. The C(10)-C(14) bond length is 1.44 Å. The C(10)-N(4) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(15), one C(7), and one N(3) atom. The C(11)-C(15) bond length is 1.44 Å. The C(11)-N(3) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(16), one C(8), and one N(4) atom. The C(12)-C(16) bond length is 1.44 Å. The C(12)-N(4) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(15), one C(9), and one H(1) atom. The C(13)-C(15) bond length is 1.36 Å. The C(13)-H(1) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(10), one C(16), and one H(2) atom. The C(14)-C(16) bond length is 1.36 Å. The C(14)-H(2) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(3) atom. The C(15)-H(3) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(4) atom. The C(16)-H(4) bond length is 1.09 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(21), one C(28), and one C(5) atom. The C(17)-C(21) bond length is 1.40 Å. The C(17)-C(28) bond length is 1.40 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(22), one C(27), and one C(6) atom. The C(18)-C(22) bond length is 1.40 Å. The C(18)-C(27) bond length is 1.40 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(23), one C(26), and one C(7) atom. The C(19)-C(23) bond length is 1.40 Å. The C(19)-C(26) bond length is 1.40 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(8) atom. The C(20)-C(24) bond length is 1.40 Å. The C(20)-C(25) bond length is 1.40 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(17), one C(29), and one H(13) atom. The C(21)-C(29) bond length is 1.39 Å. The C(21)-H(13) bond length is 1.09 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(18); one C(30); and one H(14,19) atom. The C(22)-C(30) bond length is 1.39 Å. The C(22)-H(14,19) bond length is 1.09 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(19); one C(31,34); and one H(15,18,20) atom. The C(23)-C(31,34) bond length is 1.39 Å. The C(23)-H(15,18,20) bond length is 1.09 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(20), one C(32), and one H(16) atom. The C(24)-C(32) bond length is 1.39 Å. The C(24)-H(16) bond length is 1.09 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(20), one C(33), and one H(17) atom. The C(25)-C(33) bond length is 1.39 Å. The C(25)-H(17) bond length is 1.09 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(19); one C(31,34); and one H(15,18,20) atom. The C(26)-C(31,34) bond length is 1.39 Å. The C(26)-H(15,18,20) bond length is 1.09 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(18); one C(35); and one H(14,19) atom. The C(27)-C(35) bond length is 1.39 Å. The C(27)-H(14,19) bond length is 1.09 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(17); one C(36); and one H(15,18,20) atom. The C(28)-C(36) bond length is 1.39 Å. The C(28)-H(15,18,20) bond length is 1.09 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(21); one C(37); and one H(5,7,10,12) atom. The C(29)-C(37) bond length is 1.40 Å. The C(29)-H(5,7,10,12) bond length is 1.09 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(22), one C(38), and one H(6) atom. The C(30)-C(38) bond length is 1.40 Å. The C(30)-H(6) bond length is 1.09 Å. In the thirty-first C site, C(31,34) is bonded in a distorted trigonal planar geometry to one C(23); one C(39); and one H(5,7,10,12) atom. The C(31,34)-C(39) bond length is 1.40 Å. The C(31,34)-H(5,7,10,12) bond length is 1.09 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(24), one C(40), and one H(8) atom. The C(32)-C(40) bond length is 1.40 Å. The C(32)-H(8) bond length is 1.09 Å. In the thirty-third C site, C(33) is bonded in a distorted trigonal planar geometry to one C(25), one C(40), and one H(9) atom. The C(33)-C(40) bond length is 1.40 Å. The C(33)-H(9) bond length is 1.09 Å. In the thirty-fourth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(27), one C(38), and one H(11) atom. The C(35)-C(38) bond length is 1.40 Å. The C(35)-H(11) bond length is 1.09 Å. In the thirty-fifth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(28); one C(37); and one H(5,7,10,12) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-H(5,7,10,12) bond length is 1.09 Å. In the thirty-sixth C site, C(37) is bonded in a trigonal planar geometry to one C(29), one C(36), and one C(41) atom. The C(37)-C(41) bond length is 1.50 Å. In the thirty-seventh C site, C(38) is bonded in a trigonal planar geometry to one C(30), one C(35), and one C(42) atom. The C(38)-C(42) bond length is 1.50 Å. In the thirty-eighth C site, C(39) is bonded in a trigonal planar geometry to one C(43) and two equivalent C(31,34) atoms. The C(39)-C(43) bond length is 1.50 Å. In the thirty-ninth C site, C(40) is bonded in a trigonal planar geometry to one C(32), one C(33), and one C(44) atom. The C(40)-C(44) bond length is 1.50 Å. In the fortieth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(1), and one O(8) atom. The C(41)-O(1) bond length is 1.27 Å. The C(41)-O(8) bond length is 1.28 Å. In the forty-first C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(2), and one O(7) atom. The C(42)-O(2) bond length is 1.27 Å. The C(42)-O(7) bond length is 1.27 Å. In the forty-second C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(3), and one O(6) atom. The C(43)-O(3) bond length is 1.27 Å. The C(43)-O(6) bond length is 1.27 Å. In the forty-third C site, C(44) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(4), and one O(5) atom. The C(44)-O(4) bond length is 1.28 Å. The C(44)-O(5) bond length is 1.27 Å. In the forty-fourth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(1), one C(46), and one H(29) atom. The C(45)-C(46) bond length is 1.36 Å. The C(45)-H(29) bond length is 1.09 Å. In the forty-fifth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(2), one C(45), and one H(30) atom. The C(46)-H(30) bond length is 1.09 Å. In the forty-sixth C site, C(47) is bonded in a distorted trigonal planar geometry to one C(3), one C(48), and one H(31) atom. The C(47)-C(48) bond length is 1.36 Å. The C(47)-H(31) bond length is 1.09 Å. In the forty-seventh C site, C(48) is bonded in a distorted trigonal planar geometry to one C(4), one C(47), and one H(32) atom. The C(48)-H(32) bond length is 1.09 Å. In the forty-eighth C site, C(49) is bonded in a 2-coordinate geometry to one C(54), one N(5), and one H(21) atom. The C(49)-C(54) bond length is 1.51 Å. The C(49)-N(5) bond length is 1.53 Å. The C(49)-H(21) bond length is 1.09 Å. In the forty-ninth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(22,25) atom. The C(50)-N(6) bond length is 1.48 Å. The C(50)-H(22,25) bond length is 1.08 Å. In the fiftieth C site, C(51) is bonded in a 3-coordinate geometry to one C(54); one C(56); and one H(23,26) atom. The C(51)-C(54) bond length is 1.34 Å. The C(51)-C(56) bond length is 1.51 Å. The C(51)-H(23,26) bond length is 1.08 Å. In the fifty-first C site, C(52) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(24,27) atom. The C(52)-N(5) bond length is 1.47 Å. The C(52)-H(24,27) bond length is 1.08 Å. In the fifty-second C site, C(53) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(22,25) atom. The C(53)-N(6) bond length is 1.47 Å. The C(53)-H(22,25) bond length is 1.08 Å. In the fifty-third C site, C(54) is bonded in a 3-coordinate geometry to one C(49); one C(51); and one H(23,26) atom. The C(54)-H(23,26) bond length is 1.08 Å. In the fifty-fourth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(24,27) atom. The C(55)-N(5) bond length is 1.48 Å. The C(55)-H(24,27) bond length is 1.08 Å. In the fifty-fifth C site, C(56) is bonded in a 2-coordinate geometry to one C(51), one N(6), and one H(28) atom. The C(56)-N(6) bond length is 1.53 Å. The C(56)-H(28) bond length is 1.09 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Fe(1), one C(11), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(12) atom. In the fifth N site, N(5) is bonded to one Fe(1), one C(49), one C(52), and one C(55) atom to form corner-sharing NFeC3 tetrahedra. In the sixth N site, N(6) is bonded to one Fe(1), one C(50), one C(53), and one C(56) atom to form corner-sharing NFeC3 tetrahedra. There are twenty-five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(5,7,10,12) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(30) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(32) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(33) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(14,19) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(15,18,20) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(49) atom. In the sixteenth H site, H(22,25) is bonded in a single-bond geometry to one C(50) atom. In the seventeenth H site, H(23,26) is bonded in a single-bond geometry to one C(51) atom. In the eighteenth H site, H(24,27) is bonded in a single-bond geometry to one C(52) atom. In the nineteenth H site, H(28) is bonded in a single-bond geometry to one C(56) atom. In the twentieth H site, H(29) is bonded in a single-bond geometry to one C(45) atom. In the twenty-first H site, H(30) is bonded in a single-bond geometry to one C(46) atom. In the twenty-second H site, H(31) is bonded in a single-bond geometry to one C(47) atom. In the twenty-third H site, H(32) is bonded in a single-bond geometry to one C(48) atom. In the twenty-fourth H site, H(33) is bonded in a single-bond geometry to one O(9) atom. The H(33)-O(9) bond length is 0.97 Å. In the twenty-fifth H site, H(34) is bonded in a single-bond geometry to one O(10) atom. The H(34)-O(10) bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(41) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(42) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(43) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(44) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(44) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(43) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(42) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(41) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one H(33) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one H(34) atom. Linkers: 1 [O]C(=O)c1ccc(/C2=C3\C=C/C(=C(\c4ccc(C([O])=O)cc4)C4=N/C(=C(/c5ccc(C([O])=O)cc5)C5=CC=C([N]5)/C(c5ccc(C([O])=O)cc5)=C5/C=CC2=N5)C=C4)[N]3)cc1. Metal clusters: 3 [Fe]. RCSR code: scu. The MOF has largest included sphere 7.82 A, density 0.96 g/cm3, surface area 4028.31 m2/g, accessible volume 0.58 cm3/g