FeC63H65(N3S5)2(CH)3 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules inside a FeC63H65(N3S5)2 framework. In the FeC63H65(N3S5)2 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a pentagonal pyramidal geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(5) atoms. Both Fe(1)-N(1) bond lengths are 2.21 Å. Both Fe(1)-N(2) bond lengths are 2.28 Å. Both Fe(1)-N(5) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to two equivalent N(3), two equivalent N(4), and two equivalent N(6) atoms. Both Fe(2)-N(3) bond lengths are 2.27 Å. Both Fe(2)-N(4) bond lengths are 2.27 Å. Both Fe(2)-N(6) bond lengths are 2.11 Å. There are sixty-three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one S(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-S(1) bond length is 1.78 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(2) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-S(2) bond length is 1.76 Å. In the third C site, C(12) is bonded in a single-bond geometry to one C(8) and one H(8) atom. The C(12)-C(8) bond length is 1.37 Å. The C(12)-H(8) bond length is 0.95 Å. In the fourth C site, C(13) is bonded in a tetrahedral geometry to one C(14), one C(15), one C(16), and one C(5) atom. The C(13)-C(14) bond length is 1.45 Å. The C(13)-C(15) bond length is 1.52 Å. The C(13)-C(16) bond length is 1.46 Å. The C(13)-C(5) bond length is 1.55 Å. In the fifth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(13); one H(12,17); one H(13); and one H(14) atom. The C(15)-H(12,17) bond length is 0.98 Å. The C(15)-H(13) bond length is 0.98 Å. The C(15)-H(14) bond length is 0.98 Å. In the sixth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one S(5) atom. The C(19)-C(18) bond length is 1.41 Å. The C(19)-C(20) bond length is 1.40 Å. The C(19)-S(5) bond length is 1.77 Å. In the seventh C site, C(20) is bonded in a single-bond geometry to one C(19), one C(21), and one H(18) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-H(18) bond length is 0.95 Å. In the eighth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(29) atom. The C(21)-C(22) bond length is 1.35 Å. The C(21)-C(29) bond length is 1.53 Å. In the ninth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(23) atom. The C(26)-N(2) bond length is 1.39 Å. The C(26)-H(23) bond length is 0.95 Å. In the tenth C site, C(28) is bonded in a distorted single-bond geometry to one C(24) and one H(25) atom. The C(28)-C(24) bond length is 1.39 Å. The C(28)-H(25) bond length is 0.95 Å. In the eleventh C site, C(29) is bonded in a tetrahedral geometry to one C(21), one C(30), one C(31), and one C(32) atom. The C(29)-C(30) bond length is 1.55 Å. The C(29)-C(31) bond length is 1.46 Å. The C(29)-C(32) bond length is 1.56 Å. In the twelfth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26,34); one H(27); and one H(28,32,33) atom. The C(30)-H(26,34) bond length is 0.98 Å. The C(30)-H(27) bond length is 0.98 Å. The C(30)-H(28,32,33) bond length is 0.98 Å. In the thirteenth C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(29), one H(29), one H(30), and one H(31) atom. The C(31)-H(29) bond length is 0.98 Å. The C(31)-H(30) bond length is 0.98 Å. The C(31)-H(31) bond length is 0.98 Å. In the fourteenth C site, C(32) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26,34); and two equivalent H(28,32,33) atoms. The C(32)-H(26,34) bond length is 0.98 Å. Both C(32)-H(28,32,33) bond lengths are 0.98 Å. In the fifteenth C site, C(33) is bonded in a trigonal planar geometry to one C(34), one C(38), and one S(5) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(38) bond length is 1.41 Å. The C(33)-S(5) bond length is 1.81 Å. In the sixteenth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one S(6) atom. The C(34)-C(35) bond length is 1.42 Å. The C(34)-S(6) bond length is 1.79 Å. In the seventeenth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one S(7) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-S(7) bond length is 1.78 Å. In the eighteenth C site, C(36) is bonded in a single-bond geometry to one C(35), one C(37), and one H(35) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(35) bond length is 0.95 Å. In the nineteenth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(45) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(45) bond length is 1.54 Å. In the twentieth C site, C(38) is bonded in a distorted single-bond geometry to one C(33), one C(37), and one H(36) atom. The C(38)-H(36) bond length is 0.95 Å. In the twenty-first C site, C(39) is bonded in a water-like geometry to one C(40), one H(37), one H(38), and one S(6) atom. The C(39)-C(40) bond length is 1.53 Å. The C(39)-H(37) bond length is 0.99 Å. The C(39)-H(38) bond length is 0.99 Å. The C(39)-S(6) bond length is 1.80 Å. In the twenty-second C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(44) atom. The C(40)-C(41) bond length is 1.42 Å. The C(40)-C(44) bond length is 1.34 Å. In the twenty-third C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(40), one N(3), and one H(39) atom. The C(41)-N(3) bond length is 1.32 Å. The C(41)-H(39) bond length is 0.95 Å. In the twenty-fourth C site, C(42) is bonded in a distorted trigonal planar geometry to one C(43), one N(3), and one H(40) atom. The C(42)-C(43) bond length is 1.40 Å. The C(42)-N(3) bond length is 1.37 Å. The C(42)-H(40) bond length is 0.95 Å. In the twenty-fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(41) atom. The C(43)-H(41) bond length is 0.95 Å. In the twenty-sixth C site, C(44) is bonded in a distorted single-bond geometry to one C(40) and one H(42) atom. The C(44)-H(42) bond length is 0.95 Å. In the twenty-seventh C site, C(45) is bonded in a tetrahedral geometry to one C(37), one C(46), one C(47), and one C(48) atom. The C(45)-C(46) bond length is 1.52 Å. The C(45)-C(47) bond length is 1.56 Å. The C(45)-C(48) bond length is 1.47 Å. In the twenty-eighth C site, C(46) is bonded in a trigonal non-coplanar geometry to one C(45); one H(43,51); one H(44); and one H(45) atom. The C(46)-H(43,51) bond length is 0.98 Å. The C(46)-H(44) bond length is 0.98 Å. The C(46)-H(45) bond length is 0.98 Å. In the twenty-ninth C site, C(47) is bonded in a trigonal non-coplanar geometry to one C(45); one H(48,50); and two equivalent H(46,47) atoms. The C(47)-H(48,50) bond length is 0.98 Å. Both C(47)-H(46,47) bond lengths are 0.98 Å. In the thirtieth C site, C(48) is bonded in a trigonal non-coplanar geometry to one C(45); one H(43,51); one H(48,50); and one H(49) atom. The C(48)-H(43,51) bond length is 0.98 Å. The C(48)-H(48,50) bond length is 0.98 Å. The C(48)-H(49) bond length is 0.98 Å. In the thirty-first C site, C(49) is bonded in a trigonal planar geometry to one C(50), one C(54), and one S(7) atom. The C(49)-C(50) bond length is 1.40 Å. The C(49)-C(54) bond length is 1.39 Å. The C(49)-S(7) bond length is 1.79 Å. In the thirty-second C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one S(8) atom. The C(50)-C(51) bond length is 1.42 Å. The C(50)-S(8) bond length is 1.78 Å. In the thirty-third C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one S(1) atom. The C(51)-C(52) bond length is 1.38 Å. The C(51)-S(1) bond length is 1.79 Å. In the thirty-fourth C site, C(52) is bonded in a single-bond geometry to one C(51), one C(53), and one H(52) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-H(52) bond length is 0.95 Å. In the thirty-fifth C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(61) atom. The C(53)-C(54) bond length is 1.37 Å. The C(53)-C(61) bond length is 1.58 Å. In the thirty-sixth C site, C(54) is bonded in a distorted single-bond geometry to one C(49), one C(53), and one H(53) atom. The C(54)-H(53) bond length is 0.95 Å. In the thirty-seventh C site, C(55) is bonded in a water-like geometry to one C(56); two equivalent H(54,55); and one S(8) atom. The C(55)-C(56) bond length is 1.50 Å. Both C(55)-H(54,55) bond lengths are 0.99 Å. The C(55)-S(8) bond length is 1.83 Å. In the thirty-eighth C site, C(56) is bonded in a trigonal planar geometry to one C(55), one C(57), and one C(60) atom. The C(56)-C(57) bond length is 1.38 Å. The C(56)-C(60) bond length is 1.37 Å. In the thirty-ninth C site, C(57) is bonded in a distorted trigonal planar geometry to one C(56), one N(4), and one H(56) atom. The C(57)-N(4) bond length is 1.31 Å. The C(57)-H(56) bond length is 0.95 Å. In the fortieth C site, C(58) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(57) atom. The C(58)-N(4) bond length is 1.36 Å. The C(58)-H(57) bond length is 0.95 Å. In the forty-first C site, C(60) is bonded in a distorted single-bond geometry to one C(56) and one H(59) atom. The C(60)-H(59) bond length is 0.95 Å. In the forty-second C site, C(61) is bonded in a tetrahedral geometry to one C(53), one C(62), one C(63), and one C(64) atom. The C(61)-C(62) bond length is 1.54 Å. The C(61)-C(63) bond length is 1.56 Å. The C(61)-C(64) bond length is 1.55 Å. In the forty-third C site, C(62) is bonded in a trigonal non-coplanar geometry to one C(61); one H(61); and two equivalent H(60,62) atoms. The C(62)-H(61) bond length is 0.98 Å. Both C(62)-H(60,62) bond lengths are 0.98 Å. In the forty-fourth C site, C(63) is bonded in a trigonal non-coplanar geometry to one C(61), one H(63), one H(64), and one H(65) atom. The C(63)-H(63) bond length is 0.98 Å. The C(63)-H(64) bond length is 0.98 Å. The C(63)-H(65) bond length is 0.98 Å. In the forty-fifth C site, C(64) is bonded in a trigonal non-coplanar geometry to one C(61) and three equivalent H(66,67,68) atoms. All C(64)-H(66,67,68) bond lengths are 0.98 Å. In the forty-sixth C site, C(65) is bonded in a distorted single-bond geometry to one N(5) and one S(9) atom. The C(65)-N(5) bond length is 1.17 Å. The C(65)-S(9) bond length is 1.60 Å. In the forty-seventh C site, C(66) is bonded in a distorted single-bond geometry to one N(6) and one S(10) atom. The C(66)-N(6) bond length is 1.14 Å. The C(66)-S(10) bond length is 1.62 Å. In the forty-eighth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-S(3) bond length is 1.78 Å. In the forty-ninth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(1) bond length is 0.95 Å. In the fiftieth C site, C(5) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.38 Å. In the fifty-first C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the fifty-second C site, C(7) is bonded in a distorted water-like geometry to one C(8); two equivalent H(3,4); and one S(2) atom. The C(7)-C(8) bond length is 1.44 Å. Both C(7)-H(3,4) bond lengths are 0.99 Å. The C(7)-S(2) bond length is 1.89 Å. In the fifty-third C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.42 Å. In the fifty-fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(1), and one H(5) atom. The C(9)-N(1) bond length is 1.30 Å. The C(9)-H(5) bond length is 0.95 Å. In the fifty-fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.35 Å. The C(10)-H(6) bond length is 0.95 Å. In the fifty-sixth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(11); and two equivalent H(9,10) atoms. The C(14)-H(11) bond length is 0.98 Å. Both C(14)-H(9,10) bond lengths are 0.98 Å. In the fifty-seventh C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(13); one H(12,17); one H(15); and one H(16) atom. The C(16)-H(12,17) bond length is 0.98 Å. The C(16)-H(15) bond length is 0.98 Å. The C(16)-H(16) bond length is 0.98 Å. In the fifty-eighth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one S(3) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.42 Å. The C(17)-S(3) bond length is 1.78 Å. In the fifty-ninth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one S(4) atom. The C(18)-S(4) bond length is 1.78 Å. In the sixtieth C site, C(22) is bonded in a single-bond geometry to one C(17), one C(21), and one H(19) atom. The C(22)-H(19) bond length is 0.95 Å. In the sixty-first C site, C(23) is bonded in a distorted water-like geometry to one C(24); two equivalent H(20,21); and one S(4) atom. The C(23)-C(24) bond length is 1.57 Å. Both C(23)-H(20,21) bond lengths are 0.99 Å. The C(23)-S(4) bond length is 1.86 Å. In the sixty-second C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.39 Å. In the sixty-third C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(2), and one H(22) atom. The C(25)-N(2) bond length is 1.39 Å. The C(25)-H(22) bond length is 0.95 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(10), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(25), and one C(26) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Fe(2), one C(41), and one C(42) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(2), one C(57), and one C(58) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(65) atom. In the sixth N site, N(6) is bonded in a distorted linear geometry to one Fe(2) and one C(66) atom. There are fifty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) 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(3,4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12,17) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(20,21) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(26,34) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(30) atom. In the twenty-second H site, H(28,32,33) is bonded in a single-bond geometry to one C(30) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(31) atom. In the twenty-sixth H site, H(35) is bonded in a single-bond geometry to one C(36) atom. In the twenty-seventh H site, H(36) is bonded in a single-bond geometry to one C(38) atom. In the twenty-eighth H site, H(37) is bonded in a single-bond geometry to one C(39) atom. In the twenty-ninth H site, H(38) is bonded in a single-bond geometry to one C(39) atom. In the thirtieth H site, H(39) is bonded in a single-bond geometry to one C(41) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(42) atom. In the thirty-second H site, H(41) is bonded in a single-bond geometry to one C(43) atom. In the thirty-third H site, H(42) is bonded in a single-bond geometry to one C(44) atom. In the thirty-fourth H site, H(43,51) is bonded in a single-bond geometry to one C(46) atom. In the thirty-fifth H site, H(44) is bonded in a single-bond geometry to one C(46) atom. In the thirty-sixth H site, H(45) is bonded in a single-bond geometry to one C(46) atom. In the thirty-seventh H site, H(46,47) is bonded in a single-bond geometry to one C(47) atom. In the thirty-eighth H site, H(48,50) is bonded in a single-bond geometry to one C(47) atom. In the thirty-ninth H site, H(49) is bonded in a single-bond geometry to one C(48) atom. In the fortieth H site, H(52) is bonded in a single-bond geometry to one C(52) atom. In the forty-first H site, H(53) is bonded in a single-bond geometry to one C(54) atom. In the forty-second H site, H(54,55) is bonded in a single-bond geometry to one C(55) atom. In the forty-third H site, H(56) is bonded in a single-bond geometry to one C(57) atom. In the forty-fourth H site, H(57) is bonded in a single-bond geometry to one C(58) atom. In the forty-fifth H site, H(59) is bonded in a single-bond geometry to one C(60) atom. In the forty-sixth H site, H(60,62) is bonded in a single-bond geometry to one C(62) atom. In the forty-seventh H site, H(61) is bonded in a single-bond geometry to one C(62) atom. In the forty-eighth H site, H(63) is bonded in a single-bond geometry to one C(63) atom. In the forty-ninth H site, H(64) is bonded in a single-bond geometry to one C(63) atom. In the fiftieth H site, H(65) is bonded in a single-bond geometry to one C(63) atom. In the fifty-first H site, H(66,67,68) is bonded in a single-bond geometry to one C(64) atom. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(51) atom. In the second S site, S(2) is bonded in a water-like geometry to one C(2) and one C(7) atom. In the third S site, S(3) is bonded in a water-like geometry to one C(17) and one C(3) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one C(18) and one C(23) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one C(19) and one C(33) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one C(34) and one C(39) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one C(35) and one C(49) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one C(50) and one C(55) atom. In the ninth S site, S(9) is bonded in a single-bond geometry to one C(65) atom. In the tenth S site, S(10) is bonded in a single-bond geometry to one C(66) atom. Linkers: 8 CC(C)(C)c1cc2c(SCc3cccnc3)c(c1)Sc1cc(C(C)(C)C)cc(c1SCc1cccnc1)Sc1cc(C(C)(C)C)cc(c1SCc1cccnc1)Sc1cc(C(C)(C)C)cc(c1SCc1cccnc1)S2. Metal clusters: 8 [Fe]. The MOF has largest included sphere 5.75 A, density 1.16 g/cm3, surface area 5194.43 m2/g, accessible volume 0.30 cm3/g