TbCu3C16H10Br3(NO2)3(CH)2 crystallizes in the triclinic P-1 space group. The structure consists of eight 02329_fluka molecules inside a TbCu3C16H10Br3(NO2)3 framework. In the TbCu3C16H10Br3(NO2)3 framework, there are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(5), one O(7), and one O(8) atom. The Tb(1)-O(1) bond length is 2.30 Å. The Tb(1)-O(10) bond length is 2.31 Å. The Tb(1)-O(12) bond length is 2.30 Å. The Tb(1)-O(4) bond length is 2.34 Å. The Tb(1)-O(5) bond length is 2.36 Å. The Tb(1)-O(7) bond length is 2.61 Å. The Tb(1)-O(8) bond length is 2.43 Å. In the second Tb site, Tb(2) is bonded in a distorted trigonal bipyramidal geometry to one O(11), one O(2), one O(3), one O(6), and one O(9) atom. The Tb(2)-O(11) bond length is 2.35 Å. The Tb(2)-O(2) bond length is 2.29 Å. The Tb(2)-O(3) bond length is 2.36 Å. The Tb(2)-O(6) bond length is 2.31 Å. The Tb(2)-O(9) bond length is 2.30 Å. 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 Br(1), one Br(2), and one Br(4) atom. The Cu(1)-N(1) bond length is 1.98 Å. The Cu(1)-Br(1) bond length is 2.95 Å. The Cu(1)-Br(2) bond length is 2.53 Å. The Cu(1)-Br(4) bond length is 2.44 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one N(4), one Br(1), one Br(3), and one Br(4) atom. The Cu(2)-N(4) bond length is 2.02 Å. The Cu(2)-Br(1) bond length is 2.42 Å. The Cu(2)-Br(3) bond length is 2.41 Å. The Cu(2)-Br(4) bond length is 3.01 Å. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one N(6), one Br(1), and one Br(2) atom. The Cu(3)-N(6) bond length is 2.00 Å. The Cu(3)-Br(1) bond length is 2.39 Å. The Cu(3)-Br(2) bond length is 2.39 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one N(5), one Br(2), one Br(3), and one Br(4) atom. The Cu(4)-N(5) bond length is 2.00 Å. The Cu(4)-Br(2) bond length is 2.56 Å. The Cu(4)-Br(3) bond length is 2.63 Å. The Cu(4)-Br(4) bond length is 2.42 Å. In the fifth Cu site, Cu(5) is bonded in a distorted trigonal planar geometry to one N(2), one Br(5), and one Br(6) atom. The Cu(5)-N(2) bond length is 1.99 Å. The Cu(5)-Br(5) bond length is 2.36 Å. The Cu(5)-Br(6) bond length is 2.36 Å. In the sixth Cu site, Cu(6) is bonded in a 3-coordinate geometry to one N(3), one Br(5), and two equivalent Br(6) atoms. The Cu(6)-N(3) bond length is 2.00 Å. The Cu(6)-Br(5) bond length is 2.41 Å. There is one shorter (2.51 Å) and one longer (2.83 Å) Cu(6)-Br(6) bond length. There are thirty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one H(2) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-N(1) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(4) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(5) atom. The C(9)-N(2) bond length is 1.34 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(5) bond length is 1.26 Å. The C(13)-O(6) bond length is 1.24 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(18) bond length is 1.37 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a 2-coordinate geometry to one N(3) and one H(11) atom. The C(17)-N(3) bond length is 1.34 Å. The C(17)-H(11) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(3), and one H(12) atom. The C(18)-N(3) bond length is 1.33 Å. The C(18)-H(12) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(20), one O(7), and one O(8) atom. The C(19)-C(20) bond length is 1.49 Å. The C(19)-O(7) bond length is 1.25 Å. The C(19)-O(8) bond length is 1.28 Å. In the eighteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(24) bond length is 1.38 Å. In the nineteenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one N(4), and one H(13) atom. The C(21)-N(4) bond length is 1.33 Å. The C(21)-H(13) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(14) atom. The C(22)-N(4) bond length is 1.33 Å. The C(22)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twenty-second C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(10), and one O(9) atom. The C(25)-C(26) bond length is 1.50 Å. The C(25)-O(10) bond length is 1.25 Å. The C(25)-O(9) bond length is 1.24 Å. In the twenty-third C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(30) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-C(30) bond length is 1.39 Å. In the twenty-fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(17) atom. The C(27)-H(17) bond length is 0.93 Å. In the twenty-fifth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(19) atom. The C(29)-N(5) bond length is 1.34 Å. The C(29)-H(19) bond length is 0.93 Å. In the twenty-sixth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(5), and one H(20) atom. The C(30)-N(5) bond length is 1.34 Å. The C(30)-H(20) bond length is 0.93 Å. In the twenty-seventh C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(11), and one O(12) atom. The C(31)-C(32) bond length is 1.50 Å. The C(31)-O(11) bond length is 1.26 Å. The C(31)-O(12) bond length is 1.24 Å. In the twenty-eighth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(36) bond length is 1.39 Å. In the twenty-ninth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(6), and one H(21) atom. The C(33)-N(6) bond length is 1.34 Å. The C(33)-H(21) bond length is 0.93 Å. In the thirtieth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(35), one N(6), and one H(22) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-N(6) bond length is 1.34 Å. The C(34)-H(22) bond length is 0.93 Å. In the thirty-first C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. In the thirty-second C site, C(36) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(36)-H(24) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(5), one C(10), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(6), one C(17), and one C(18) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(21), and one C(22) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(4), one C(29), and one C(30) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(3), one C(33), and one C(34) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) 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(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(7) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Tb(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Tb(2) and one C(13) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Tb(1) and one C(19) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tb(1) and one C(19) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(25) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(25) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Tb(2) and one C(31) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Tb(1) and one C(31) atom. There are six 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(3) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the third Br site, Br(3) is bonded in a 2-coordinate geometry to one Cu(2) and one Cu(4) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Cu(5) and one Cu(6) atom. In the sixth Br site, Br(6) is bonded in a 3-coordinate geometry to one Cu(5) and two equivalent Cu(6) atoms. Linkers: 12 [O]C(=O)c1cccnc1. Metal clusters: 4 [Tb] ,2 Br[Cu@]12[Cu]3[Cu@@]1(Br)[Cu]32(Br)Br ,1 Br[Cu](Br)[Cu][Cu][Cu](Br)Br. The MOF has largest included sphere 4.63 A, density 2.33 g/cm3, surface area 2861.87 m2/g, accessible volume 0.16 cm3/g