BaC6N8H8O5 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent N(3), one O(3), two equivalent O(1), and two equivalent O(2) atoms. Both Ba(1)-N(2) bond lengths are 2.90 Å. Both Ba(1)-N(3) bond lengths are 3.04 Å. The Ba(1)-O(3) bond length is 2.82 Å. Both Ba(1)-O(1) bond lengths are 2.82 Å. Both Ba(1)-O(2) bond lengths are 2.79 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(1)-N(2) bond length is 1.34 Å. The C(1)-N(3) bond length is 1.37 Å. The C(1)-N(4) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one N(1) and one N(2) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-N(2) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(2) bond length is 1.28 Å. There are four inequivalent N sites. In the first N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one C(1), one H(1), and one H(2) atom. The N(3)-H(1) bond length is 1.03 Å. The N(3)-H(2) bond length is 1.02 Å. In the second N site, N(4) is bonded in a 2-coordinate geometry to one C(1) and one H(4) atom. The N(4)-H(4) bond length is 1.06 Å. In the third N site, N(1) is bonded in a distorted single-bond geometry to one C(2) atom. In the fourth N site, N(2) is bonded in a distorted water-like geometry to one Ba(1), one C(1), and one C(2) atom. There are four 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) is bonded in a single-bond geometry to one N(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. The H(3)-O(3) bond length is 0.99 Å. In the fourth H site, H(4) is bonded in a linear geometry to one N(4) and one O(2) atom. The H(4)-O(2) bond length is 1.59 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a water-like geometry to one Ba(1) and two equivalent H(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one C(3), and one H(4) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1) and one C(3) atom. Linkers: 2 Nc1nc(C([O])=O)n[nH]1 ,2 N[C]1N=C(C([O])=O)[N]N1. Metal clusters: 2 [Ba]. The MOF has largest included sphere 1.97 A, density 2.36 g/cm3, surface area 2927.30 m2/g, accessible volume 0.08 cm3/g