Fe6Zn3C80H32(N3O19)2 crystallizes in the monoclinic P2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(20), one O(4), one O(6), one O(7), and one O(8) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(20) bond length is 1.88 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.18 Å. The Fe(1)-O(8) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(19), one O(2), one O(3), one O(5), and one O(9) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(2)-O(10) bond length is 2.03 Å. The Fe(2)-O(19) bond length is 1.88 Å. The Fe(2)-O(2) bond length is 2.05 Å. The Fe(2)-O(3) bond length is 2.04 Å. The Fe(2)-O(5) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.18 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one O(20), two equivalent O(11), two equivalent O(12), two equivalent O(15), and two equivalent O(18) atoms. The Fe(3)-O(20) bond length is 1.94 Å. Both Fe(3)-O(11) bond lengths are 2.00 Å. Both Fe(3)-O(12) bond lengths are 1.98 Å. Both Fe(3)-O(15) bond lengths are 1.98 Å. Both Fe(3)-O(18) bond lengths are 2.01 Å. In the fourth Fe site, Fe(4) is bonded in a 9-coordinate geometry to one O(19), two equivalent O(13), two equivalent O(14), two equivalent O(16), and two equivalent O(17) atoms. The Fe(4)-O(19) bond length is 1.94 Å. Both Fe(4)-O(13) bond lengths are 1.99 Å. Both Fe(4)-O(14) bond lengths are 1.98 Å. Both Fe(4)-O(16) bond lengths are 2.00 Å. Both Fe(4)-O(17) bond lengths are 2.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(1), two equivalent N(2), and two equivalent N(5) atoms. The Zn(1)-Zn(1) bond length is 0.69 Å. Both Zn(1)-N(2) bond lengths are 2.08 Å. Both Zn(1)-N(5) bond lengths are 2.07 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zn(3), one N(3), one N(4), and two equivalent N(1) atoms. The Zn(2)-Zn(3) bond length is 0.70 Å. The Zn(2)-N(3) bond length is 2.06 Å. The Zn(2)-N(4) bond length is 2.08 Å. Both Zn(2)-N(1) bond lengths are 2.06 Å. In the third Zn site, Zn(3) is bonded in a single-bond geometry to one Zn(2), one N(3), one N(4), and two equivalent N(1) atoms. The Zn(3)-N(3) bond length is 2.07 Å. The Zn(3)-N(4) bond length is 2.08 Å. Both Zn(3)-N(1) bond lengths are 2.06 Å. There are forty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(18), one C(3), and one N(2) atom. The C(1)-C(18) bond length is 1.45 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-N(2) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(30), and one N(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(30) bond length is 1.42 Å. The C(2)-N(5) bond length is 1.36 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(1) atom. The C(5)-C(10) bond length is 1.41 Å. The C(5)-H(1) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(2) atom. The C(6)-C(12) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.95 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(20) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-C(19) bond length is 1.54 Å. The C(7)-C(20) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(19), one C(32), and one N(4) atom. The C(8)-C(19) bond length is 1.38 Å. The C(8)-C(32) bond length is 1.45 Å. The C(8)-N(4) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one C(31), and one N(3) atom. The C(9)-C(13) bond length is 1.40 Å. The C(9)-C(31) bond length is 1.47 Å. The C(9)-N(3) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(14), one C(36), and one C(5) atom. The C(10)-C(14) bond length is 1.37 Å. The C(10)-C(36) bond length is 1.52 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(21), one C(7), and one H(3) atom. The C(11)-C(21) bond length is 1.40 Å. The C(11)-H(3) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(14), one C(38), and one C(6) atom. The C(12)-C(14) bond length is 1.39 Å. The C(12)-C(38) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(9) atom. The C(13)-C(16) bond length is 1.38 Å. The C(13)-C(17) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(4) atom. The C(14)-H(4) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(19), one C(26), and one N(1) atom. The C(15)-C(19) bond length is 1.38 Å. The C(15)-C(26) bond length is 1.45 Å. The C(15)-N(1) bond length is 1.36 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(24), and one N(1) atom. The C(16)-C(24) bond length is 1.43 Å. The C(16)-N(1) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(23), and one C(25) atom. The C(17)-C(23) bond length is 1.36 Å. The C(17)-C(25) bond length is 1.37 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(1) and one H(5) atom. The C(18)-H(5) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(15), one C(7), and one C(8) atom. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(22), one C(7), and one H(6) atom. The C(20)-C(22) bond length is 1.41 Å. The C(20)-H(6) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(11), one C(28), and one C(37) atom. The C(21)-C(28) bond length is 1.37 Å. The C(21)-C(37) bond length is 1.51 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(20), one C(28), and one C(34) atom. The C(22)-C(28) bond length is 1.37 Å. The C(22)-C(34) bond length is 1.49 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(17), one C(33), and one H(7) atom. The C(23)-C(33) bond length is 1.39 Å. The C(23)-H(7) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(24)-H(8) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(17), one C(29), and one H(9) atom. The C(25)-C(29) bond length is 1.38 Å. The C(25)-H(9) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(26)-H(10) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(33), one O(6), and one O(7) atom. The C(27)-C(33) bond length is 1.50 Å. The C(27)-O(6) bond length is 1.26 Å. The C(27)-O(7) bond length is 1.23 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(21), one C(22), and one H(11) atom. The C(28)-H(11) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(25), one C(35), and one C(39) atom. The C(29)-C(35) bond length is 1.49 Å. The C(29)-C(39) bond length is 1.38 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(2) and one H(12,14) atom. The C(30)-H(12,14) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(9) and one H(13) atom. The C(31)-H(13) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(8) and one H(12,14) atom. The C(32)-H(12,14) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(39) atom. The C(33)-C(39) bond length is 1.39 Å. In the thirty-fourth C site, C(34) is bonded in a 4-coordinate geometry to one C(22), one O(13), one O(16), and one O(3) atom. The C(34)-O(13) bond length is 1.38 Å. The C(34)-O(16) bond length is 1.27 Å. The C(34)-O(3) bond length is 1.22 Å. In the thirty-fifth C site, C(35) is bonded in a bent 120 degrees geometry to one C(29), one O(5), and one O(9) atom. The C(35)-O(5) bond length is 1.27 Å. The C(35)-O(9) bond length is 1.24 Å. In the thirty-sixth C site, C(36) is bonded in a 4-coordinate geometry to one C(10), one O(1), one O(12), and one O(18) atom. The C(36)-O(1) bond length is 1.23 Å. The C(36)-O(12) bond length is 1.27 Å. The C(36)-O(18) bond length is 1.34 Å. In the thirty-seventh C site, C(37) is bonded in a 4-coordinate geometry to one C(21), one O(11), one O(15), and one O(4) atom. The C(37)-O(11) bond length is 1.35 Å. The C(37)-O(15) bond length is 1.27 Å. The C(37)-O(4) bond length is 1.22 Å. In the thirty-eighth C site, C(38) is bonded in a 4-coordinate geometry to one C(12), one O(14), one O(17), and one O(2) atom. The C(38)-O(14) bond length is 1.26 Å. The C(38)-O(17) bond length is 1.35 Å. The C(38)-O(2) bond length is 1.23 Å. In the thirty-ninth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(29), one C(33), and one H(15) atom. The C(39)-H(15) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one H(16) and two equivalent O(8) atoms. The C(40)-H(16) bond length is 0.95 Å. Both C(40)-O(8) bond lengths are 1.26 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one H(17) and two equivalent O(10) atoms. The C(41)-H(17) bond length is 0.95 Å. Both C(41)-O(10) bond lengths are 1.26 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Zn(2), one Zn(3), one C(15), and one C(16) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent C(1) atoms. In the third N site, N(3) is bonded in a distorted water-like geometry to one Zn(2), one Zn(3), and two equivalent C(9) atoms. In the fourth N site, N(4) is bonded in a distorted water-like geometry to one Zn(2), one Zn(3), and two equivalent C(8) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent C(2) atoms. There are sixteen 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(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(12,14) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(39) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(41) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(36) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(38) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(34) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(37) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Fe(2) and one C(35) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Fe(1) and one C(27) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(1) and one C(27) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(40) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Fe(2) and one C(35) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(41) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(3), one C(37), and one O(15) atom. The O(11)-O(15) bond length is 0.80 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(3), one C(36), and one O(18) atom. The O(12)-O(18) bond length is 0.76 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(4), one C(34), and one O(16) atom. The O(13)-O(16) bond length is 0.82 Å. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(4), one C(38), and one O(17) atom. The O(14)-O(17) bond length is 0.74 Å. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Fe(3), one C(37), and one O(11) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Fe(4), one C(34), and one O(13) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(4), one C(38), and one O(14) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(3), one C(36), and one O(12) atom. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. Linkers: 1 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=CC(=N3)/C(c3c[c]c[c]c3)=C3/C=C/C(=C(\c4c[c]c[c]c4)C4=N/C(=C(/c5cc(C([O])=O)cc(C([O])=O)c5)C5=CC=C2[N]5)C=C4)[N]3)c1.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O ,1 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4c[c]c[c]c4)C4=N/C(=C(/c5c[c]c[c]c5)C5=CC=C([N]5)/C(c5cc(C([O])=O)cc(C([O])=O)c5)=C5/C=CC2=N5)C=C4)[N]3)c1.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O ,3 [O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[c]1c[c]cc(/C2=C3\C=C/C(=C(\c4c[c]c[c]c4)C4=N/C(=C(/c5c[c]c[c]c5)C5=CC=C([N]5)/C(c5c[c]c[c]c5)=C5/C=CC2=N5)C=C4)[N]3)c1 ,1 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4cc(C([O])=O)cc(C([O])=O)c4)C4=N/C(=C(/c5c[c]c[c]c5)C5=CC=C([N]5)/C(c5c[c]c[c]c5)=C5/C=CC2=N5)C=C4)[N]3)c1.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O. Metal clusters: 6 [Zn] ,12 [Fe]. The MOF has largest included sphere 8.20 A, density 1.03 g/cm3, surface area 3170.50 m2/g, accessible volume 0.61 cm3/g