CuH12(C5N)3 crystallizes in the orthorhombic Fddd space group. The structure consists of a CuH12(C5N)3 framework. Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Cu(1)-N(1) bond length is 1.94 Å. The Cu(1)-N(2) bond length is 2.00 Å. The Cu(1)-N(3) bond length is 1.99 Å. There are fifteen inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.96 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.33 Å. The C(6)-H(5) bond length is 0.96 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees 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 0.96 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(6) bond length is 0.96 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(7), and one C(9) atom. The C(8)-C(13) bond length is 1.46 Å. The C(8)-C(9) bond length is 1.39 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(7) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(7) bond length is 0.96 Å. In the seventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(8) bond length is 0.96 Å. In the eighth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.96 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(11) bond length is 1.36 Å. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(10) bond length is 0.96 Å. In the tenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) atom. The C(13)-C(14) bond length is 1.40 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.96 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.33 Å. The C(15)-H(12) bond length is 0.96 Å. In the thirteenth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(3)-C(3) bond length is 1.48 Å. The C(3)-C(4) bond length is 1.38 Å. In the fourteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.96 Å. In the fifteenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(3), and one H(9) atom. The C(11)-N(3) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.96 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(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 Cu(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(15) atom. There are twelve 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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. Linkers: 48 c1cc(-c2ccncc2)ccn1. Metal clusters: 32 [Cu]. The MOF has largest included sphere 4.75 A, density 1.23 g/cm3, surface area 4921.37 m2/g, accessible volume 0.35 cm3/g