FeH16(C12N5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(10), and two equivalent N(15) atoms. Both Fe(1)-N(1) bond lengths are 1.93 Å. Both Fe(1)-N(10) bond lengths are 2.00 Å. Both Fe(1)-N(15) bond lengths are 1.97 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to two equivalent N(11), two equivalent N(13), and two equivalent N(2) atoms. Both Fe(2)-N(11) bond lengths are 2.00 Å. Both Fe(2)-N(13) bond lengths are 1.97 Å. Both Fe(2)-N(2) bond lengths are 1.94 Å. In the third Fe site, Fe(3) is bonded in an octahedral geometry to two equivalent N(12), two equivalent N(14), and two equivalent N(3) atoms. Both Fe(3)-N(12) bond lengths are 2.00 Å. Both Fe(3)-N(14) bond lengths are 1.97 Å. Both Fe(3)-N(3) bond lengths are 1.94 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one N(1) and one N(7,8) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(7,8) bond length is 1.34 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one N(2) and one N(7,8) atom. The C(2)-N(2) bond length is 1.36 Å. The C(2)-N(7,8) bond length is 1.34 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one N(3) and one N(9) atom. The C(3)-N(3) bond length is 1.36 Å. The C(3)-N(9) bond length is 1.34 Å. In the fourth C site, C(4,5,6) is bonded in a 2-coordinate geometry to one C(22,23); one N(4); and one N(7,8) atom. The C(4,5,6)-C(22,23) bond length is 1.45 Å. The C(4,5,6)-N(4) bond length is 1.36 Å. The C(4,5,6)-N(7,8) bond length is 1.36 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(10) and one N(10) atom. The C(7)-C(10) bond length is 1.40 Å. The C(7)-N(10) bond length is 1.37 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(11,12) and one N(11) atom. The C(8)-C(11,12) bond length is 1.40 Å. The C(8)-N(11) bond length is 1.37 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(11,12) and one N(12) atom. The C(9)-C(11,12) bond length is 1.40 Å. The C(9)-N(12) bond length is 1.37 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(13), one C(7), and one H(1) atom. The C(10)-C(13) bond length is 1.39 Å. The C(10)-H(1) bond length is 1.09 Å. In the ninth C site, C(11,12) is bonded in a distorted trigonal planar geometry to one C(14), one C(8), and one H(2) atom. The C(11,12)-C(14) bond length is 1.39 Å. The C(11,12)-H(2) bond length is 1.09 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10); one C(16); and one H(4,5,6) atom. The C(13)-C(16) bond length is 1.40 Å. The C(13)-H(4,5,6) bond length is 1.09 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(11,12); one C(17,18); and one H(4,5,6) atom. The C(14)-C(17,18) bond length is 1.40 Å. The C(14)-H(4,5,6) bond length is 1.09 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(11,12); one C(17,18); and one H(4,5,6) atom. The C(15)-C(11,12) bond length is 1.39 Å. The C(15)-C(17,18) bond length is 1.40 Å. The C(15)-H(4,5,6) bond length is 1.09 Å. In the thirteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(13), one C(19), and one H(7) atom. The C(16)-C(19) bond length is 1.39 Å. The C(16)-H(7) bond length is 1.09 Å. In the fourteenth C site, C(17,18) is bonded in a distorted trigonal planar geometry to one C(14); one C(20); and one H(8,9) atom. The C(17,18)-C(20) bond length is 1.39 Å. The C(17,18)-H(8,9) bond length is 1.09 Å. In the fifteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(10), and one H(10) atom. The C(19)-N(10) bond length is 1.35 Å. The C(19)-H(10) bond length is 1.09 Å. In the sixteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17,18); one N(11); and one H(11,12) atom. The C(20)-N(11) bond length is 1.35 Å. The C(20)-H(11,12) bond length is 1.09 Å. In the seventeenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(17,18); one N(12); and one H(11,12) atom. The C(21)-C(17,18) bond length is 1.39 Å. The C(21)-N(12) bond length is 1.35 Å. The C(21)-H(11,12) bond length is 1.09 Å. In the eighteenth C site, C(22,23) is bonded in a trigonal planar geometry to one C(25,27); one C(34,36); and one C(4,5,6) atom. The C(22,23)-C(25,27) bond length is 1.41 Å. The C(22,23)-C(34,36) bond length is 1.41 Å. In the nineteenth C site, C(24) is bonded in a trigonal planar geometry to one C(25,27); one C(34,36); and one C(4,5,6) atom. The C(24)-C(25,27) bond length is 1.41 Å. The C(24)-C(34,36) bond length is 1.41 Å. The C(24)-C(4,5,6) bond length is 1.45 Å. In the twentieth C site, C(25,27) is bonded in a distorted trigonal planar geometry to one C(22,23); one C(28); and one H(13,14,15) atom. The C(25,27)-C(28) bond length is 1.38 Å. The C(25,27)-H(13,14,15) bond length is 1.09 Å. In the twenty-first C site, C(26) is bonded in a distorted trigonal planar geometry to one C(22,23); one C(29,30); and one H(13,14,15) atom. The C(26)-C(22,23) bond length is 1.41 Å. The C(26)-C(29,30) bond length is 1.38 Å. The C(26)-H(13,14,15) bond length is 1.09 Å. In the twenty-second C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(25,27); one N(13); and one H(16,18) atom. The C(28)-N(13) bond length is 1.36 Å. The C(28)-H(16,18) bond length is 1.09 Å. In the twenty-third C site, C(29,30) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(14), and one H(17) atom. The C(29,30)-N(14) bond length is 1.35 Å. The C(29,30)-H(17) bond length is 1.09 Å. In the twenty-fourth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(34,36); one N(13); and one H(19,21) atom. The C(31)-C(34,36) bond length is 1.39 Å. The C(31)-N(13) bond length is 1.35 Å. The C(31)-H(19,21) bond length is 1.09 Å. In the twenty-fifth C site, C(32,33) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(14), and one H(20) atom. The C(32,33)-C(35) bond length is 1.39 Å. The C(32,33)-N(14) bond length is 1.35 Å. The C(32,33)-H(20) bond length is 1.09 Å. In the twenty-sixth C site, C(34,36) is bonded in a distorted trigonal planar geometry to one C(22,23); one C(31); and one H(22,23,24) atom. The C(34,36)-H(22,23,24) bond length is 1.09 Å. In the twenty-seventh C site, C(35) is bonded in a distorted trigonal planar geometry to one C(22,23); one C(32,33); and one H(22,23,24) atom. The C(35)-C(22,23) bond length is 1.41 Å. The C(35)-H(22,23,24) bond length is 1.09 Å. There are fourteen inequivalent N sites. In the first N site, N(4) is bonded in a water-like geometry to one C(4,5,6) and one N(1) atom. The N(4)-N(1) bond length is 1.34 Å. In the second N site, N(5) is bonded in a water-like geometry to one C(4,5,6) and one N(2) atom. The N(5)-C(4,5,6) bond length is 1.36 Å. The N(5)-N(2) bond length is 1.34 Å. In the third N site, N(6) is bonded in a water-like geometry to one C(4,5,6) and one N(3) atom. The N(6)-C(4,5,6) bond length is 1.36 Å. The N(6)-N(3) bond length is 1.34 Å. In the fourth N site, N(7,8) is bonded in a water-like geometry to one C(1) and one C(4,5,6) atom. In the fifth N site, N(9) is bonded in a water-like geometry to one C(3) and one C(4,5,6) atom. The N(9)-C(4,5,6) bond length is 1.36 Å. In the sixth N site, N(10) is bonded in a trigonal planar geometry to one Fe(1), one C(19), and one C(7) atom. In the seventh N site, N(11) is bonded in a trigonal planar geometry to one Fe(2), one C(20), and one C(8) atom. In the eighth N site, N(12) is bonded in a trigonal planar geometry to one Fe(3), one C(21), and one C(9) atom. In the ninth N site, N(13) is bonded in a trigonal planar geometry to one Fe(2), one C(28), and one C(31) atom. In the tenth N site, N(14) is bonded in a trigonal planar geometry to one Fe(3); one C(29,30); and one C(32,33) atom. In the eleventh N site, N(15) is bonded in a trigonal planar geometry to one Fe(1); one C(29,30); and one C(32,33) atom. The N(15)-C(29,30) bond length is 1.35 Å. The N(15)-C(32,33) bond length is 1.35 Å. In the twelfth N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(4) atom. In the thirteenth N site, N(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(2), and one N(5) atom. In the fourteenth N site, N(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one C(3), and one N(6) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11,12) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11,12) atom. The H(3)-C(11,12) bond length is 1.09 Å. In the fourth H site, H(4,5,6) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(17,18) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(13,14,15) is bonded in a single-bond geometry to one C(25,27) atom. In the tenth H site, H(16,18) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(29,30) atom. In the twelfth H site, H(19,21) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(32,33) atom. In the fourteenth H site, H(22,23,24) is bonded in a single-bond geometry to one C(34,36) atom. Linkers: 6 c1ccc(C2=NN=C(c3ccncc3)[N]2)nc1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 10.88 A, density 0.71 g/cm3, surface area 4424.29 m2/g, accessible volume 0.90 cm3/g