ZnC5N8H6 crystallizes in the trigonal P3_121 space group. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(6) atom. The Zn(1)-N(1) bond length is 1.97 Å. The Zn(1)-N(3) bond length is 1.99 Å. The Zn(1)-N(5) bond length is 1.98 Å. The Zn(1)-N(6) bond length is 1.98 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(3) bond length is 1.36 Å. The C(1)-N(4) bond length is 1.38 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-N(2) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(2), one C(4), one H(5), and one H(6) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-H(5) bond length is 1.11 Å. The C(3)-H(6) bond length is 1.10 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one N(5), and one N(6) atom. The C(4)-N(5) bond length is 1.36 Å. The C(4)-N(6) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(5), one N(7), and one N(8) atom. The C(5)-N(5) bond length is 1.37 Å. The C(5)-N(7) bond length is 1.34 Å. The C(5)-N(8) bond length is 1.37 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), and one H(2) atom. The N(4)-H(1) bond length is 1.04 Å. The N(4)-H(2) bond length is 1.03 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(4), and one N(7) atom. The N(6)-N(7) bond length is 1.39 Å. In the seventh N site, N(7) is bonded in a distorted water-like geometry to one C(5) and one N(6) atom. In the eighth N site, N(8) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one H(3), and one H(4) atom. The N(8)-H(3) bond length is 1.02 Å. The N(8)-H(4) bond length is 1.02 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(3) atom. Linkers: 5 NC1=NN=C([N]1)CC1=[N]=C(N=N1)N ,1 NC1=NN=C(CC2=NN=C(N)[N]2)[N]1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 5.44 A, density 1.50 g/cm3, surface area 3671.84 m2/g, accessible volume 0.35 cm3/g