FeC22H28(N5S)2 crystallizes in the trigonal R-3 space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms. Both Fe(1)-N(1) bond lengths are 2.08 Å. Both Fe(1)-N(2) bond lengths are 2.28 Å. Both Fe(1)-N(4) bond lengths are 2.44 Å. There are eleven 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 1.16 Å. The C(1)-S(1) bond length is 1.62 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(2) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(5) bond length is 1.49 Å. The C(2)-N(2) bond length is 1.35 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one N(3) atom. The C(4)-C(6) bond length is 1.48 Å. The C(4)-N(3) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(2); one H(3); and two equivalent H(2,4) atoms. The C(5)-H(3) bond length is 0.96 Å. Both C(5)-H(2,4) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(4) and three equivalent H(5,6,7) atoms. All C(6)-H(5,6,7) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(5) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(5) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one N(4) atom. The C(9)-C(11) bond length is 1.49 Å. The C(9)-N(4) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(7); one H(10); and two equivalent H(8,9) atoms. The C(10)-H(10) bond length is 0.96 Å. Both C(10)-H(8,9) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(9); one H(11); and two equivalent H(12,13) atoms. The C(11)-H(11) bond length is 0.96 Å. Both C(11)-H(12,13) bond lengths are 0.96 Å. There are five 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 3-coordinate geometry to one Fe(1), one C(2), and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a 2-coordinate geometry to one C(4), one N(2), and one H(1) atom. The N(3)-H(1) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Fe(1), one C(9), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a 1-coordinate geometry to one C(7), one N(4), and one H(14) atom. The N(5)-H(14) bond length is 0.86 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2,4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5,6,7) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(8,9) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(12,13) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one N(5) atom. S(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 6 Cc1n[nH]c(C)c1-c1c(C)n[nH]c1C. Metal clusters: 3 [Fe]. The MOF has largest included sphere 5.98 A, density 1.33 g/cm3, surface area 4766.10 m2/g, accessible volume 0.26 cm3/g