FeC17N9H8S2 crystallizes in the monoclinic P2_1/c space group. 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 2.19 Å. The Fe(1)-N(2) bond length is 2.21 Å. The Fe(1)-N(3) bond length is 2.16 Å. The Fe(1)-N(4) bond length is 2.15 Å. The Fe(1)-N(5) bond length is 2.12 Å. The Fe(1)-N(6) bond length is 2.14 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 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(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(7), and one S(2) atom. The C(6)-C(7) bond length is 1.34 Å. The C(6)-S(2) bond length is 1.76 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one S(1) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-S(1) bond length is 1.75 Å. In the eighth 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(12) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(13), one S(1), and one S(2) atom. The C(13)-C(13) bond length is 1.33 Å. The C(13)-S(1) bond length is 1.75 Å. The C(13)-S(2) bond length is 1.76 Å. In the fourteenth C site, C(14) is bonded in a linear geometry to one N(3) and one N(8) atom. The C(14)-N(3) bond length is 1.14 Å. The C(14)-N(8) bond length is 1.31 Å. In the fifteenth C site, C(15) is bonded in a linear geometry to one N(4) and one N(8) atom. The C(15)-N(4) bond length is 1.14 Å. The C(15)-N(8) bond length is 1.30 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one N(5), one N(7), and one N(9) atom. The C(16)-N(5) bond length is 1.13 Å. The C(16)-N(7) bond length is 1.38 Å. The C(16)-N(9) bond length is 1.35 Å. In the seventeenth C site, C(17) is bonded in a 3-coordinate geometry to one N(6), one N(7), and one N(9) atom. The C(17)-N(6) bond length is 1.13 Å. The C(17)-N(7) bond length is 1.34 Å. The C(17)-N(9) bond length is 1.36 Å. There are nine 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(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(11) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(14) atom. In the fourth N site, N(4) is bonded in a linear geometry to one Fe(1) and one C(15) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(16) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(17) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one C(16), one C(17), and one N(9) atom. The N(7)-N(9) bond length is 0.96 Å. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(14) and one C(15) atom. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one C(16), one C(17), and one N(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(13) and one C(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(13) and one C(6) atom. Linkers: 3 c1cc(C2=C(c3ccncc3)SC(=C3SC(c4ccncc4)=C(c4ccncc4)S3)S2)ccn1 ,4 N#C[N][N]C#N. Metal clusters: 4 [Fe]. The MOF has largest included sphere 4.78 A, density 1.35 g/cm3, surface area 4439.88 m2/g, accessible volume 0.25 cm3/g