Cu3C4N6H4Br crystallizes in the triclinic P-1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one N(1), one N(8), and one Br(1) atom. The Cu(1)-N(1) bond length is 1.90 Å. The Cu(1)-N(8) bond length is 1.91 Å. The Cu(1)-Br(1) bond length is 2.49 Å. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to one N(11), one N(2), and one Br(1) atom. The Cu(2)-N(11) bond length is 1.87 Å. The Cu(2)-N(2) bond length is 1.87 Å. The Cu(2)-Br(1) bond length is 3.11 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to one N(3), one N(4), and one Br(2) atom. The Cu(3)-N(3) bond length is 1.88 Å. The Cu(3)-N(4) bond length is 1.88 Å. The Cu(3)-Br(2) bond length is 3.16 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one N(6), one N(7), and one Br(2) atom. The Cu(4)-N(6) bond length is 1.88 Å. The Cu(4)-N(7) bond length is 1.89 Å. The Cu(4)-Br(2) bond length is 2.69 Å. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one N(12), one N(9), and one Br(1) atom. The Cu(5)-N(12) bond length is 1.89 Å. The Cu(5)-N(9) bond length is 1.89 Å. The Cu(5)-Br(1) bond length is 2.70 Å. In the sixth Cu site, Cu(6) is bonded in a 3-coordinate geometry to one N(10), one N(5), and one Br(2) atom. The Cu(6)-N(10) bond length is 1.89 Å. The Cu(6)-N(5) bond length is 1.89 Å. The Cu(6)-Br(2) bond length is 2.66 Å. There are eight 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 1.33 Å. The C(1)-N(2) bond length is 1.36 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.36 Å. The C(2)-N(3) bond length is 1.33 Å. The C(2)-H(2) bond length is 1.08 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(3) atom. The C(3)-N(4) bond length is 1.33 Å. The C(3)-N(5) bond length is 1.36 Å. The C(3)-H(3) bond length is 1.08 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(4) atom. The C(4)-N(5) bond length is 1.36 Å. The C(4)-N(6) bond length is 1.33 Å. The C(4)-H(4) bond length is 1.08 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(5) atom. The C(5)-N(7) bond length is 1.36 Å. The C(5)-N(8) bond length is 1.33 Å. The C(5)-H(5) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(6) atom. The C(6)-N(7) bond length is 1.35 Å. The C(6)-N(9) bond length is 1.34 Å. The C(6)-H(6) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(7) atom. The C(7)-N(10) bond length is 1.33 Å. The C(7)-N(11) bond length is 1.35 Å. The C(7)-H(7) bond length is 1.08 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(8) atom. The C(8)-N(11) bond length is 1.36 Å. The C(8)-N(12) bond length is 1.33 Å. The C(8)-H(8) bond length is 1.08 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(3) atom. The N(1)-N(3) bond length is 1.38 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(3), one C(2), and one N(1) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cu(3), one C(3), and one N(6) atom. The N(4)-N(6) bond length is 1.38 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(6), one C(3), and one C(4) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(4), one C(4), and one N(4) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(4), one C(5), and one C(6) atom. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Cu(1), one C(5), and one N(9) atom. The N(8)-N(9) bond length is 1.38 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Cu(5), one C(6), and one N(8) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(6), one C(7), and one N(12) atom. The N(10)-N(12) bond length is 1.38 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Cu(2), one C(7), and one C(8) atom. In the twelfth N site, N(12) is bonded in a 3-coordinate geometry to one Cu(5), one C(8), and one N(10) atom. There are eight 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(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second Br site, Br(2) is bonded in a distorted bent 150 degrees geometry to one Cu(3), one Cu(4), and one Cu(6) atom. Linkers: 6 C1=NC=N[N]1 ,1 C1=NN=C[N]1 ,1 [N]1=CN=NC=1. Metal clusters: 12 [Cu]. The MOF has largest included sphere 2.32 A, density 3.10 g/cm3, surface area 2572.06 m2/g, accessible volume 0.09 cm3/g