Cu3C12N5H9Br3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), one Br(1), and one Br(2) atom. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-N(5) bond length is 1.87 Å. The Cu(1)-Br(1) bond length is 2.60 Å. The Cu(1)-Br(2) bond length is 2.42 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one N(2), one N(3), one Br(1), and one Br(3) atom. The Cu(2)-N(2) bond length is 2.00 Å. The Cu(2)-N(3) bond length is 1.98 Å. The Cu(2)-Br(1) bond length is 2.52 Å. The Cu(2)-Br(3) bond length is 2.54 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one N(4), one Br(1), one Br(2), and one Br(3) atom. The Cu(3)-N(4) bond length is 2.02 Å. The Cu(3)-Br(1) bond length is 2.61 Å. The Cu(3)-Br(2) bond length is 2.47 Å. The Cu(3)-Br(3) bond length is 2.43 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(5) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one H(3) atom. The C(4)-N(2) bond length is 1.35 Å. The C(4)-H(3) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a linear geometry to one C(3) and one C(5) atom. The C(5)-C(5) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(4) atom. The C(6)-N(3) bond length is 1.35 Å. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(4) 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(8), one N(3), and one H(5) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-N(3) bond length is 1.35 Å. The C(7)-H(5) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(4), and one H(6) atom. The C(9)-N(4) bond length is 1.35 Å. The C(9)-H(6) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a linear geometry to one C(10) and one C(8) atom. The C(10)-C(10) bond length is 1.22 Å. In the eleventh C site, C(11) is bonded in a linear geometry to one C(12) and one N(5) atom. The C(11)-C(12) bond length is 1.44 Å. The C(11)-N(5) bond length is 1.17 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one H(7), one H(8), and one H(9) atom. The C(12)-H(7) bond length is 1.10 Å. The C(12)-H(8) bond length is 1.10 Å. The C(12)-H(9) bond length is 1.10 Å. There are five 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(6), and one C(7) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(3), one C(6), and one C(9) atom. In the fifth N site, N(5) is bonded in a linear geometry to one Cu(1) and one C(11) atom. There are nine 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(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second Br site, Br(2) is bonded in an L-shaped geometry to one Cu(1) and one Cu(3) atom. In the third Br site, Br(3) is bonded in a 2-coordinate geometry to one Cu(2) and one Cu(3) atom. Linkers: 4 C(#Cc1cncnc1)c1cncnc1. Metal clusters: 4 Br[Cu][Cu]Br.C[C][N][Cu]Br. The MOF has largest included sphere 3.62 A, density 2.35 g/cm3, surface area 3060.54 m2/g, accessible volume 0.10 cm3/g