Tb4C111H96(N2O5)12(CH)72 crystallizes in the trigonal R3c space group. The structure consists of four hundred and thirty-two 02329_fluka molecules inside a Tb4C111H96(N2O5)12 framework. In the Tb4C111H96(N2O5)12 framework, there are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(16), one O(5), one O(6), one O(7), and one O(9) atom. The Tb(1)-O(10) bond length is 2.48 Å. The Tb(1)-O(12) bond length is 2.42 Å. The Tb(1)-O(13) bond length is 2.43 Å. The Tb(1)-O(15) bond length is 2.47 Å. The Tb(1)-O(16) bond length is 2.46 Å. The Tb(1)-O(5) bond length is 2.33 Å. The Tb(1)-O(6) bond length is 2.30 Å. The Tb(1)-O(7) bond length is 2.32 Å. The Tb(1)-O(9) bond length is 2.50 Å. In the second Tb site, Tb(2) is bonded in a 9-coordinate geometry to three equivalent O(18), three equivalent O(19), and three equivalent O(8) atoms. All Tb(2)-O(18) bond lengths are 2.43 Å. All Tb(2)-O(19) bond lengths are 2.44 Å. All Tb(2)-O(8) bond lengths are 2.34 Å. There are thirty-seven inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(2), one C(3), one C(4), and one C(5) atom. The C(1)-C(2) bond length is 1.54 Å. The C(1)-C(3) bond length is 1.52 Å. The C(1)-C(4) bond length is 1.42 Å. The C(1)-C(5) bond length is 1.47 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(5), one H(6), and one O(1) atom. The C(2)-H(5) bond length is 0.97 Å. The C(2)-H(6) bond length is 0.97 Å. The C(2)-O(1) bond length is 1.55 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(7), one H(8), and one O(2) atom. The C(3)-H(7) bond length is 0.97 Å. The C(3)-H(8) bond length is 0.97 Å. The C(3)-O(2) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(10), one H(9), and one O(3) atom. The C(4)-H(10) bond length is 0.97 Å. The C(4)-H(9) bond length is 0.97 Å. The C(4)-O(3) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(11), one H(12), and one O(4) atom. The C(5)-H(11) bond length is 0.97 Å. The C(5)-H(12) bond length is 0.97 Å. The C(5)-O(4) bond length is 1.56 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one O(5) atom. The C(6)-C(7) bond length is 1.57 Å. The C(6)-N(1) bond length is 1.26 Å. The C(6)-O(5) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.41 Å. The C(7)-C(8) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one O(1) atom. The C(8)-O(1) bond length is 1.40 Å. In the ninth C site, C(12) is bonded in a single-bond geometry to one C(7) and one H(16) atom. The C(12)-H(16) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one C(14), one N(1), one H(17), and one H(18) atom. The C(13)-C(14) bond length is 1.53 Å. The C(13)-N(1) bond length is 1.35 Å. The C(13)-H(17) bond length is 0.97 Å. The C(13)-H(18) bond length is 0.97 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.38 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(19) atom. The C(15)-H(19) bond length is 0.93 Å. In the thirteenth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(20) bond length is 1.54 Å. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(26) bond length is 1.42 Å. In the fourteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one O(2) atom. The C(22)-O(2) bond length is 1.39 Å. In the fifteenth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(33) atom. The C(28)-C(27) bond length is 1.50 Å. The C(28)-C(29) bond length is 1.38 Å. The C(28)-C(33) bond length is 1.39 Å. In the sixteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(30) atom. The C(29)-H(30) bond length is 0.93 Å. In the seventeenth C site, C(33) is bonded in a distorted single-bond geometry to one C(28) and one H(34) atom. The C(33)-H(34) bond length is 0.93 Å. In the eighteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(3), and one O(7) atom. The C(34)-C(35) bond length is 1.43 Å. The C(34)-N(3) bond length is 1.36 Å. The C(34)-O(7) bond length is 1.33 Å. In the nineteenth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.41 Å. The C(35)-C(40) bond length is 1.40 Å. In the twentieth C site, C(40) is bonded in a distorted single-bond geometry to one C(35) and one H(38) atom. The C(40)-H(38) bond length is 0.93 Å. In the twenty-first C site, C(41) is bonded in a 3-coordinate geometry to one C(42), one N(3), one H(39), and one H(40) atom. The C(41)-C(42) bond length is 1.49 Å. The C(41)-N(3) bond length is 1.47 Å. The C(41)-H(39) bond length is 0.97 Å. The C(41)-H(40) bond length is 0.97 Å. In the twenty-second C site, C(42) is bonded in a trigonal planar geometry to one C(41), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.40 Å. The C(42)-C(47) bond length is 1.39 Å. In the twenty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(41) atom. The C(43)-H(41) bond length is 0.93 Å. In the twenty-fourth C site, C(47) is bonded in a distorted single-bond geometry to one C(42) and one H(45) atom. The C(47)-H(45) bond length is 0.93 Å. In the twenty-fifth C site, C(48) is bonded in a 2-coordinate geometry to one C(49), one N(4), and one O(8) atom. The C(48)-C(49) bond length is 1.67 Å. The C(48)-N(4) bond length is 1.23 Å. The C(48)-O(8) bond length is 1.16 Å. In the twenty-sixth C site, C(49) is bonded in a trigonal planar geometry to one C(48), one C(50), and one C(54) atom. The C(49)-C(50) bond length is 1.43 Å. The C(49)-C(54) bond length is 1.43 Å. In the twenty-seventh C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one O(4) atom. The C(50)-O(4) bond length is 1.38 Å. In the twenty-eighth C site, C(54) is bonded in a distorted single-bond geometry to one C(49) and one H(49) atom. The C(54)-H(49) bond length is 0.93 Å. In the twenty-ninth C site, C(55) is bonded in a 3-coordinate geometry to one C(56), one N(4), one H(50), and one H(51) atom. The C(55)-C(56) bond length is 1.39 Å. The C(55)-N(4) bond length is 1.35 Å. The C(55)-H(50) bond length is 0.97 Å. The C(55)-H(51) bond length is 0.97 Å. In the thirtieth C site, C(56) is bonded in a trigonal planar geometry to one C(55), one C(57), and one C(61) atom. The C(56)-C(57) bond length is 1.40 Å. The C(56)-C(61) bond length is 1.39 Å. In the thirty-first C site, C(61) is bonded in a distorted single-bond geometry to one C(56) and one H(56) atom. The C(61)-H(56) bond length is 0.93 Å. In the thirty-second C site, C(57) is bonded in a distorted single-bond geometry to one C(56) and one H(52) atom. The C(57)-H(52) bond length is 0.93 Å. In the thirty-third C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(23) atom. The C(19)-H(23) bond length is 0.93 Å. In the thirty-fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(2), and one O(6) atom. The C(20)-N(2) bond length is 1.36 Å. The C(20)-O(6) bond length is 1.34 Å. In the thirty-fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(27) atom. The C(26)-H(27) bond length is 0.93 Å. In the thirty-sixth C site, C(27) is bonded in a 3-coordinate geometry to one C(28), one N(2), one H(28), and one H(29) atom. The C(27)-N(2) bond length is 1.46 Å. The C(27)-H(28) bond length is 0.97 Å. The C(27)-H(29) bond length is 0.97 Å. In the thirty-seventh C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one O(3) atom. The C(36)-O(3) bond length is 1.35 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(13), one C(6), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(20), one C(27), and one H(2) atom. The N(2)-H(2) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(34), one C(41), and one H(3) atom. The N(3)-H(3) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(48), one C(55), and one H(4) atom. The N(4)-H(4) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. The N(5)-O(10) bond length is 1.24 Å. The N(5)-O(11) bond length is 1.26 Å. The N(5)-O(9) bond length is 1.25 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one O(12), one O(13), and one O(14) atom. The N(6)-O(12) bond length is 1.25 Å. The N(6)-O(13) bond length is 1.24 Å. The N(6)-O(14) bond length is 1.27 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one O(15), one O(16), and one O(17) atom. The N(7)-O(15) bond length is 1.26 Å. The N(7)-O(16) bond length is 1.27 Å. The N(7)-O(17) bond length is 1.26 Å. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one O(18), one O(19), and one O(20) atom. The N(8)-O(18) bond length is 1.25 Å. The N(8)-O(19) bond length is 1.24 Å. The N(8)-O(20) bond length is 1.24 Å. There are thirty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(3) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(4) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(5) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(5) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(13) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(13) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(15) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(19) atom. In the eighteenth H site, H(27) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(28) is bonded in a single-bond geometry to one C(27) atom. In the twentieth H site, H(29) is bonded in a single-bond geometry to one C(27) atom. In the twenty-first H site, H(30) is bonded in a single-bond geometry to one C(29) atom. In the twenty-second H site, H(34) is bonded in a single-bond geometry to one C(33) atom. In the twenty-third H site, H(38) is bonded in a single-bond geometry to one C(40) atom. In the twenty-fourth H site, H(39) is bonded in a single-bond geometry to one C(41) atom. In the twenty-fifth H site, H(40) is bonded in a single-bond geometry to one C(41) atom. In the twenty-sixth H site, H(41) is bonded in a single-bond geometry to one C(43) atom. In the twenty-seventh H site, H(45) is bonded in a single-bond geometry to one C(47) atom. In the twenty-eighth H site, H(49) is bonded in a single-bond geometry to one C(54) atom. In the twenty-ninth H site, H(50) is bonded in a single-bond geometry to one C(55) atom. In the thirtieth H site, H(51) is bonded in a single-bond geometry to one C(55) atom. In the thirty-first H site, H(52) is bonded in a single-bond geometry to one C(57) atom. In the thirty-second H site, H(56) is bonded in a single-bond geometry to one C(61) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(8) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one C(22) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(36) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one C(5) and one C(50) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Tb(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Tb(1) and one C(20) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Tb(1) and one C(34) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tb(2) and one C(48) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Tb(1) and one N(5) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Tb(1) and one N(5) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(5) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Tb(1) and one N(6) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one Tb(1) and one N(6) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one N(6) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one Tb(1) and one N(7) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Tb(1) and one N(7) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one N(7) atom. In the eighteenth O site, O(18) is bonded in a distorted L-shaped geometry to one Tb(2) and one N(8) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Tb(2) and one N(8) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one N(8) atom. Linkers: 6 O=C(NCc1ccccc1)c1ccccc1OCC(COc1ccccc1C(=O)NCc1ccccc1)(COc1ccccc1C(=O)NCc1ccccc1)COc1ccccc1C(=O)NCc1ccccc1. Metal clusters: 8 [Tb]. RCSR code: ctn. The MOF has largest included sphere 4.80 A, density 1.30 g/cm3, surface area 4713.15 m2/g, accessible volume 0.37 cm3/g