FeC26N10H17S2O(CH)7 crystallizes in the cubic I23 space group. The structure consists of one hundred and sixty-eight 02329_fluka molecules inside a FeC26N10H17S2O framework. In the FeC26N10H17S2O framework, Fe(1) is bonded in an octahedral geometry to one N(1), one N(10), one N(2), one N(6), one N(7), and one N(8) atom. The Fe(1)-N(1) bond length is 2.08 Å. The Fe(1)-N(10) bond length is 2.08 Å. The Fe(1)-N(2) bond length is 2.21 Å. The Fe(1)-N(6) bond length is 2.28 Å. The Fe(1)-N(7) bond length is 2.22 Å. The Fe(1)-N(8) bond length is 2.22 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 N(1) and one S(1) atom. The C(1)-N(1) bond length is 1.15 Å. The C(1)-S(1) bond length is 1.61 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one N(4) atom. The C(2)-C(8) bond length is 1.49 Å. The C(2)-N(3) bond length is 1.35 Å. The C(2)-N(4) bond length is 1.32 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(13), one N(4), and one N(5) atom. The C(3)-C(13) bond length is 1.50 Å. The C(3)-N(4) bond length is 1.37 Å. The C(3)-N(5) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one N(5) atom. The C(4)-C(16) bond length is 1.48 Å. The C(4)-N(3) bond length is 1.34 Å. The C(4)-N(5) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(5)-N(2) bond length is 1.36 Å. The C(5)-H(1) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.40 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(4) atom. The C(9)-N(2) bond length is 1.33 Å. The C(9)-H(4) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(5) atom. The C(10)-N(6) bond length is 1.31 Å. The C(10)-H(5) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-H(7) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(3) atom. The C(13)-C(14) bond length is 1.38 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(6), and one H(8) atom. The C(14)-N(6) bond length is 1.34 Å. The C(14)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(7), and one H(9) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-N(7) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(4) atom. The C(16)-C(17) bond length is 1.37 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(17)-H(10) bond length is 0.95 Å. In the sixteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(12) atom. The C(19)-N(7) bond length is 1.35 Å. The C(19)-H(12) bond length is 0.95 Å. In the seventeenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(13) atom. The C(20)-N(8) bond length is 1.36 Å. The C(20)-H(13) bond length is 0.95 Å. In the eighteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(15) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(15) bond length is 0.95 Å. In the nineteenth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(25) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-C(25) bond length is 1.46 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(8), and one H(16) atom. The C(24)-N(8) bond length is 1.36 Å. The C(24)-H(16) bond length is 0.95 Å. In the twenty-first C site, C(25) is bonded in a distorted trigonal planar geometry to one C(23) and two equivalent N(9) atoms. There is one shorter (1.33 Å) and one longer (1.36 Å) C(25)-N(9) bond length. In the twenty-second C site, C(26) is bonded in a distorted single-bond geometry to one N(10) and one S(2) atom. The C(26)-N(10) bond length is 1.16 Å. The C(26)-S(2) bond length is 1.68 Å. In the twenty-third C site, C(27) is bonded in a trigonal planar geometry to one C(28), one C(32), and one C(33) atom. The C(27)-C(28) bond length is 1.37 Å. The C(27)-C(32) bond length is 1.35 Å. The C(27)-C(33) bond length is 1.55 Å. In the twenty-fourth C site, C(28) is bonded in a single-bond geometry to one C(27) and one H(17) atom. The C(28)-H(17) bond length is 0.95 Å. In the twenty-fifth C site, C(32) is bonded in a distorted single-bond geometry to one C(27) and one H(21) atom. The C(32)-H(21) bond length is 0.95 Å. In the twenty-sixth C site, C(33) is bonded in a distorted trigonal non-coplanar geometry to one C(27); two equivalent H(23,24); and one O(1) atom. Both C(33)-H(23,24) bond lengths are 0.99 Å. The C(33)-O(1) bond length is 1.43 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to one Fe(1) and one C(1) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(5), and one C(9) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. In the sixth N site, N(7) is bonded in a trigonal planar geometry to one Fe(1), one C(15), and one C(19) atom. In the seventh N site, N(8) is bonded in a trigonal planar geometry to one Fe(1), one C(20), and one C(24) atom. In the eighth N site, N(9) is bonded in a bent 120 degrees geometry to two equivalent C(25) atoms. In the ninth N site, N(10) is bonded in a linear geometry to one Fe(1) and one C(26) atom. In the tenth N site, N(6) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(14) atom. 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(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(22) is bonded in a 2-coordinate geometry to one S(2) and one O(1) atom. The H(22)-S(2) bond length is 1.22 Å. The H(22)-O(1) bond length is 0.84 Å. In the sixteenth H site, H(23,24) is bonded in a single-bond geometry to one C(33) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one C(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one C(26) and one H(22) atom. O(1) is bonded in a water-like geometry to one C(33) and one H(22) atom. Linkers: 17 c1ccc(cn1)C1=NC(=[N]=C([N]1)c1cccnc1)c1cccnc1. Metal clusters: 12 [Fe]. The MOF has largest included sphere 13.46 A, density 0.84 g/cm3, surface area 5047.44 m2/g, accessible volume 0.57 cm3/g