FeH16(C12N5)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(4), and two equivalent N(5) atoms. Both Fe(1)-N(1) bond lengths are 1.92 Å. Both Fe(1)-N(4) bond lengths are 2.00 Å. Both Fe(1)-N(5) bond lengths are 1.98 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one N(3) atom. The C(1)-C(3) bond length is 1.44 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(3) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one N(3) atom. The C(2)-C(8) bond length is 1.45 Å. The C(2)-N(2) bond length is 1.36 Å. The C(2)-N(3) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one N(4) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(4) bond length is 1.37 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(1) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(1) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(4), and one H(4) atom. The C(7)-N(4) bond length is 1.35 Å. The C(7)-H(4) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(9) atom. The C(8)-C(12) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(5) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(5), and one H(6) atom. The C(10)-N(5) bond length is 1.36 Å. The C(10)-H(6) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(5), and one H(7) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-N(5) bond length is 1.36 Å. The C(11)-H(7) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(8) atom. The C(12)-H(8) bond length is 1.09 Å. There are five inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Fe(1), one C(3), and one C(7) atom. In the second N site, N(5) 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(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the fourth N site, N(2) is bonded in a water-like geometry to one C(2) and one N(1) atom. In the fifth N site, N(3) is bonded in a water-like geometry to one C(1) and one C(2) atom. There are eight 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) 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. Linkers: 6 c1ccc(C2=NN=C(c3ccncc3)[N]2)nc1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 6.59 A, density 1.27 g/cm3, surface area 4394.21 m2/g, accessible volume 0.33 cm3/g