Ba4C98H68S14O59 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(13), one O(24), and one O(25) atom. The Ba(1)-O(13) bond length is 2.70 Å. The Ba(1)-O(24) bond length is 2.95 Å. The Ba(1)-O(25) bond length is 2.89 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(2), one O(19), one O(26), one O(28), one O(29), and one O(30) atom. The Ba(2)-Ba(2) bond length is 0.74 Å. The Ba(2)-O(19) bond length is 2.53 Å. The Ba(2)-O(26) bond length is 2.86 Å. The Ba(2)-O(28) bond length is 2.55 Å. The Ba(2)-O(29) bond length is 2.64 Å. The Ba(2)-O(30) bond length is 2.65 Å. There are forty-nine inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2), one C(6), and one O(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-O(1) bond length is 1.31 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(49) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-C(49) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one S(1) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-S(1) bond length is 1.71 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.34 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(6), one C(8), one H(3), and one H(4) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-H(3) bond length is 0.99 Å. The C(7)-H(4) bond length is 0.99 Å. In the eighth 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 1.37 Å. The C(8)-C(9) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.33 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(9), and one S(2) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-S(2) bond length is 1.74 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-C(14) bond length is 1.49 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one O(2) atom. The C(13)-O(2) bond length is 1.32 Å. In the fourteenth C site, C(14) is bonded in a water-like geometry to one C(12), one C(15), one H(7), and one H(8) atom. The C(14)-C(15) bond length is 1.48 Å. The C(14)-H(7) bond length is 0.99 Å. The C(14)-H(8) bond length is 0.99 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(20) bond length is 1.35 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.35 Å. The C(16)-H(9) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one S(3) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-S(3) bond length is 1.76 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(10) atom. The C(18)-C(19) bond length is 1.36 Å. The C(18)-H(10) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(21) atom. The C(19)-C(20) bond length is 1.34 Å. The C(19)-C(21) bond length is 1.51 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one O(3) atom. The C(20)-O(3) bond length is 1.35 Å. In the twenty-first C site, C(21) is bonded in a water-like geometry to one C(19), one C(22), one H(11), and one H(12) atom. The C(21)-C(22) bond length is 1.50 Å. The C(21)-H(11) bond length is 0.99 Å. The C(21)-H(12) bond length is 0.99 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.32 Å. The C(22)-C(27) bond length is 1.41 Å. In the twenty-third C site, C(23) is bonded in a single-bond geometry to one C(22), one C(24), and one H(13) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(13) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one S(4) atom. The C(24)-C(25) bond length is 1.32 Å. The C(24)-S(4) bond length is 1.74 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(14) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-H(14) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.36 Å. The C(26)-C(28) bond length is 1.48 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(22), one C(26), and one O(4) atom. The C(27)-O(4) bond length is 1.31 Å. In the twenty-eighth C site, C(28) is bonded in a water-like geometry to one C(26), one C(29), one H(15), and one H(16) atom. The C(28)-C(29) bond length is 1.50 Å. The C(28)-H(15) bond length is 0.99 Å. The C(28)-H(16) bond length is 0.99 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(34) atom. The C(29)-C(30) bond length is 1.36 Å. The C(29)-C(34) bond length is 1.35 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(17) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-H(17) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one S(5) atom. The C(31)-C(32) bond length is 1.37 Å. The C(31)-S(5) bond length is 1.74 Å. In the thirty-second C site, C(32) is bonded in a single-bond geometry to one C(31), one C(33), and one H(18) atom. The C(32)-C(33) bond length is 1.37 Å. The C(32)-H(18) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(35) atom. The C(33)-C(34) bond length is 1.36 Å. The C(33)-C(35) bond length is 1.47 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(29), one C(33), and one O(5) atom. The C(34)-O(5) bond length is 1.32 Å. In the thirty-fifth C site, C(35) is bonded in a water-like geometry to one C(33), one C(36), one H(19), and one H(20) atom. The C(35)-C(36) bond length is 1.49 Å. The C(35)-H(19) bond length is 0.99 Å. The C(35)-H(20) bond length is 0.99 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(41) atom. The C(36)-C(37) bond length is 1.33 Å. The C(36)-C(41) bond length is 1.38 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(21) atom. The C(37)-C(38) bond length is 1.35 Å. The C(37)-H(21) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one S(6) atom. The C(38)-C(39) bond length is 1.35 Å. The C(38)-S(6) bond length is 1.72 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(22) atom. The C(39)-C(40) bond length is 1.35 Å. The C(39)-H(22) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(42) atom. The C(40)-C(41) bond length is 1.36 Å. The C(40)-C(42) bond length is 1.51 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(36), one C(40), and one O(6) atom. The C(41)-O(6) bond length is 1.30 Å. In the forty-second C site, C(42) is bonded in a water-like geometry to one C(40), one C(43), one H(23), and one H(24) atom. The C(42)-C(43) bond length is 1.47 Å. The C(42)-H(23) bond length is 0.99 Å. The C(42)-H(24) bond length is 0.99 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(48) atom. The C(43)-C(44) bond length is 1.38 Å. The C(43)-C(48) bond length is 1.39 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one H(25) atom. The C(44)-C(45) bond length is 1.32 Å. The C(44)-H(25) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one S(7) atom. The C(45)-C(46) bond length is 1.38 Å. The C(45)-S(7) bond length is 1.72 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(45), one C(47), and one H(26) atom. The C(46)-C(47) bond length is 1.34 Å. The C(46)-H(26) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(46), one C(48), and one C(49) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-C(49) bond length is 1.50 Å. In the forty-eighth C site, C(48) is bonded in a distorted single-bond geometry to one C(43), one C(47), and one O(7) atom. The C(48)-O(7) bond length is 1.31 Å. In the forty-ninth C site, C(49) is bonded in a water-like geometry to one C(2); one C(47); and two equivalent H(27,28) atoms. Both C(49)-H(27,28) bond lengths are 0.99 Å. There are thirty-three 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) 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(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(32) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(35) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(39) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(44) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(46) atom. In the twenty-seventh H site, H(27,28) is bonded in a single-bond geometry to one C(49) atom. In the twenty-eighth H site, H(29) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. The H(29)-O(1) bond length is 1.63 Å. The H(29)-O(2) bond length is 0.84 Å. In the twenty-ninth H site, H(30) is bonded in a single-bond geometry to one O(3) atom. The H(30)-O(3) bond length is 0.84 Å. In the thirtieth H site, H(31) is bonded in a single-bond geometry to one O(4) atom. The H(31)-O(4) bond length is 0.84 Å. In the thirty-first H site, H(32) is bonded in a single-bond geometry to one O(5) atom. The H(32)-O(5) bond length is 0.84 Å. In the thirty-second H site, H(33) is bonded in a distorted single-bond geometry to one O(6) atom. The H(33)-O(6) bond length is 0.84 Å. In the thirty-third H site, H(34) is bonded in a single-bond geometry to one O(7) atom. The H(34)-O(7) bond length is 0.84 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(4), one O(10), one O(8), and one O(9) atom. The S(1)-O(10) bond length is 1.40 Å. The S(1)-O(8) bond length is 1.38 Å. The S(1)-O(9) bond length is 1.41 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(10), one O(11), one O(12), and one O(13) atom. The S(2)-O(11) bond length is 1.44 Å. The S(2)-O(12) bond length is 1.40 Å. The S(2)-O(13) bond length is 1.40 Å. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one C(17), one O(14), one O(15), and one O(16) atom. The S(3)-O(14) bond length is 1.43 Å. The S(3)-O(15) bond length is 1.41 Å. The S(3)-O(16) bond length is 1.42 Å. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one C(24), one O(17), one O(18), and one O(19) atom. The S(4)-O(17) bond length is 1.42 Å. The S(4)-O(18) bond length is 1.41 Å. The S(4)-O(19) bond length is 1.44 Å. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one C(31), one O(20), one O(21), and one O(22) atom. The S(5)-O(20) bond length is 1.43 Å. The S(5)-O(21) bond length is 1.38 Å. The S(5)-O(22) bond length is 1.43 Å. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one C(38), one O(23), one O(24), and one O(25) atom. The S(6)-O(23) bond length is 1.33 Å. The S(6)-O(24) bond length is 1.39 Å. The S(6)-O(25) bond length is 1.45 Å. In the seventh S site, S(7) is bonded in a distorted trigonal non-coplanar geometry to one C(45), one O(26), one O(27), and one O(28) atom. The S(7)-O(26) bond length is 1.38 Å. The S(7)-O(27) bond length is 1.40 Å. The S(7)-O(28) bond length is 1.41 Å. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one C(1) and one H(29) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(13) and one H(29) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(20) and one H(30) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one C(27) and one H(31) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one C(34) and one H(32) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one C(41) and one H(33) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(48) and one H(34) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one S(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one S(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one S(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one S(3) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one S(3) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one S(3) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one S(4) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one S(4) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and one S(4) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one S(5) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one S(5) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one S(5) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one S(6) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Ba(1) and one S(6) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one Ba(1) and one S(6) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Ba(2) and one S(7) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one S(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted water-like geometry to one Ba(2) and one S(7) atom. In the twenty-ninth O site, O(29) is bonded in a distorted single-bond geometry to one Ba(2) atom. In the thirtieth O site, O(30) is bonded in a 2-coordinate geometry to two equivalent Ba(2) atoms. Linkers: 4 [O]c1c2cc(S([O])([O])[O])cc1Cc1cc3cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(cc(c1O)Cc1cc([S]([O])[O])cc(c1O)C2)S([O])([O])O[Ba]OS([O])([O])c1cc2c(O)c(c1)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(cc(c1O)Cc1cc([S]([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1[O])C2)S([O])([O])O[Ba]OS3([O])[O] ,2 [O]c1c2cc(S([O])([O])[O])cc1Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc(S([O])([O])[O])cc(c1O)Cc1cc([S]=O)cc(c1O)Cc1cc([S]([O])[O])cc(c1O)C2. Metal clusters: 2 [O][S@](=O)O[Ba]O[S@]([O])=O ,4 O=S(=O)=O.O=S(=O)=O.[O].[O].[O].[O][S@](=O)O[Ba][Ba]O[S@@]([O])=O. The MOF has largest included sphere 7.23 A, density 1.12 g/cm3, surface area 3889.10 m2/g, accessible volume 0.58 cm3/g