CuBC45N3H48Cl2 crystallizes in the trigonal R32 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal bipyramidal geometry to one N(2), two equivalent N(1), and two equivalent Cl(1) atoms. The Cu(1)-N(2) bond length is 2.14 Å. Both Cu(1)-N(1) bond lengths are 2.00 Å. Both Cu(1)-Cl(1) bond lengths are 2.35 Å. In the second Cu site, Cu(2) is bonded in a trigonal bipyramidal geometry to three equivalent N(3) and two equivalent Cl(2) atoms. All Cu(2)-N(3) bond lengths are 2.03 Å. Both Cu(2)-Cl(2) bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one C(16) and two equivalent C(9) atoms. The B(1)-C(16) bond length is 1.58 Å. Both B(1)-C(9) bond lengths are 1.59 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent C(33) atoms. All B(2)-C(33) bond lengths are 1.60 Å. There are thirty-three inequivalent C sites. In the first 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 1.51 Å. The C(8)-C(7) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.42 Å. In the second C site, C(32) is bonded in a distorted trigonal non-coplanar geometry to one C(30), one H(30), one H(31), and one H(32) atom. The C(32)-C(30) bond length is 1.50 Å. The C(32)-H(30) bond length is 1.10 Å. The C(32)-H(31) bond length is 1.10 Å. The C(32)-H(32) bond length is 1.09 Å. In the third C site, C(9) is bonded in a distorted trigonal planar geometry to one B(1), one C(10), and one C(8) atom. The C(9)-C(10) bond length is 1.42 Å. In the fourth C site, C(33) is bonded in a distorted trigonal planar geometry to one B(2) and two equivalent C(30) atoms. Both C(33)-C(30) bond lengths are 1.42 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(14) bond length is 1.50 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(6) atom. The C(11)-C(15) bond length is 1.51 Å. The C(11)-C(6) bond length is 1.41 Å. In the seventh C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(7), one H(5), one H(6), and one H(7) atom. The C(12)-C(7) bond length is 1.51 Å. The C(12)-H(5) bond length is 1.09 Å. The C(12)-H(6) bond length is 1.10 Å. The C(12)-H(7) bond length is 1.10 Å. In the eighth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one C(8), one H(10), one H(8), and one H(9) atom. The C(13)-H(10) bond length is 1.10 Å. The C(13)-H(8) bond length is 1.10 Å. The C(13)-H(9) bond length is 1.09 Å. In the ninth C site, C(14) is bonded in a distorted trigonal non-coplanar geometry to one C(10), one H(11), one H(12), and one H(13) atom. The C(14)-H(11) bond length is 1.10 Å. The C(14)-H(12) bond length is 1.09 Å. The C(14)-H(13) bond length is 1.10 Å. In the tenth C site, C(15) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one H(14), one H(15), and one H(16) atom. The C(15)-H(14) bond length is 1.09 Å. The C(15)-H(15) bond length is 1.10 Å. The C(15)-H(16) bond length is 1.10 Å. In the eleventh C site, C(16) is bonded in a distorted trigonal planar geometry to one B(1) and two equivalent C(17) atoms. Both C(16)-C(17) bond lengths are 1.42 Å. In the twelfth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(19) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-C(19) bond length is 1.51 Å. In the thirteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(21) atom. The C(18)-C(20) bond length is 1.51 Å. The C(18)-C(21) bond length is 1.41 Å. In the fourteenth C site, C(19) is bonded in a distorted trigonal non-coplanar geometry to one C(17), one H(17), one H(18), and one H(19) atom. The C(19)-H(17) bond length is 1.10 Å. The C(19)-H(18) bond length is 1.09 Å. The C(19)-H(19) bond length is 1.10 Å. In the fifteenth C site, C(20) is bonded in a distorted trigonal non-coplanar geometry to one C(18), one H(20), one H(21), and one H(22) atom. The C(20)-H(20) bond length is 1.09 Å. The C(20)-H(21) bond length is 1.10 Å. The C(20)-H(22) bond length is 1.10 Å. In the sixteenth C site, C(21) is bonded in a trigonal planar geometry to one C(22) and two equivalent C(18) atoms. The C(21)-C(22) bond length is 1.49 Å. In the seventeenth C site, C(22) is bonded in a trigonal planar geometry to one C(21) and two equivalent C(23) atoms. Both C(22)-C(23) bond lengths are 1.40 Å. In the eighteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(23) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(23) bond length is 1.09 Å. In the nineteenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 1.09 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(3), and one H(24) atom. The C(24)-N(3) bond length is 1.34 Å. The C(24)-H(24) bond length is 1.09 Å. In the twenty-first C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(2) bond length is 1.09 Å. In the twenty-second C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(2), and one H(25) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-N(2) bond length is 1.35 Å. The C(25)-H(25) bond length is 1.09 Å. In the twenty-third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.48 Å. In the twenty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(26) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-H(26) bond length is 1.09 Å. In the twenty-fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 1.09 Å. In the twenty-sixth C site, C(27) is bonded in a trigonal planar geometry to one C(28) and two equivalent C(26) atoms. The C(27)-C(28) bond length is 1.48 Å. In the twenty-seventh C site, C(28) is bonded in a trigonal planar geometry to one C(27) and two equivalent C(29) atoms. Both C(28)-C(29) bond lengths are 1.41 Å. In the twenty-eighth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), 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 1.09 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(31) atom. The C(29)-C(30) bond length is 1.41 Å. The C(29)-C(31) bond length is 1.51 Å. In the thirtieth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(7) bond length is 1.41 Å. In the thirty-first C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(32), and one C(33) atom. In the thirty-second C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. In the thirty-third C site, C(31) is bonded in a distorted trigonal non-coplanar geometry to one C(29), one H(27), one H(28), and one H(29) atom. The C(31)-H(27) bond length is 1.10 Å. The C(31)-H(28) bond length is 1.10 Å. The C(31)-H(29) bond length is 1.09 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(24) atoms. In the second 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 third N site, N(2) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(25) atoms. There are thirty-two inequivalent H sites. In the first H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the second H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(21) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the tenth H site, H(25) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the twelfth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(27) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixteenth H site, H(28) is bonded in a single-bond geometry to one C(31) atom. In the seventeenth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighteenth H site, H(29) is bonded in a single-bond geometry to one C(31) atom. In the nineteenth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the twentieth H site, H(30) is bonded in a single-bond geometry to one C(32) atom. In the twenty-first H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the twenty-second H site, H(31) is bonded in a single-bond geometry to one C(32) atom. In the twenty-third H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the twenty-fourth H site, H(32) is bonded in a single-bond geometry to one C(32) atom. In the twenty-fifth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twenty-sixth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the twenty-seventh H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the twenty-eighth H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the twenty-ninth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the thirtieth H site, H(16) is bonded in a single-bond geometry to one C(15) atom. In the thirty-first H site, H(17) is bonded in a single-bond geometry to one C(19) atom. In the thirty-second H site, H(18) is bonded in a single-bond geometry to one C(19) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Cu(2) atom. Linkers: 4 Cc1c(C)c(-c2c[c]ncc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccncc2)c(C)c1C)c1c(C)c(C)c(-c2ccncc2)c(C)c1C ,4 Cc1c(C)c(-c2ccncc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccncc2)c(C)c1C)c1c(C)c(C)c(-c2ccncc2)c(C)c1C. Metal clusters: 4 [Cu]. The MOF has largest included sphere 5.37 A, density 1.20 g/cm3, surface area 5434.96 m2/g, accessible volume 0.27 cm3/g