Ba3Fe4C88N8H64O27(CH2)8 crystallizes in the orthorhombic F222 space group. The structure consists of sixty-four 02329_fluka molecules inside a Ba3Fe4C88N8H64O27 framework. In the Ba3Fe4C88N8H64O27 framework, there are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one Ba(1), one O(1), one O(15), and one O(7) atom. The Ba(1)-Ba(1) bond length is 0.34 Å. The Ba(1)-O(1) bond length is 2.44 Å. The Ba(1)-O(15) bond length is 2.66 Å. The Ba(1)-O(7) bond length is 2.54 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(11) and four equivalent O(9) atoms. All Ba(2)-O(11) bond lengths are 2.70 Å. All Ba(2)-O(9) bond lengths are 2.75 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(8) atoms. All Ba(3)-O(2) bond lengths are 2.72 Å. All Ba(3)-O(8) bond lengths are 2.86 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(3), one N(4), one O(14), one O(5), and one O(6) atom to form distorted corner-sharing FeN2O3 trigonal bipyramids. The Fe(1)-N(3) bond length is 2.13 Å. The Fe(1)-N(4) bond length is 2.07 Å. The Fe(1)-O(14) bond length is 1.77 Å. The Fe(1)-O(5) bond length is 1.93 Å. The Fe(1)-O(6) bond length is 1.90 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one O(13), one O(3), and one O(4) atom. The Fe(2)-N(1) bond length is 2.10 Å. The Fe(2)-N(2) bond length is 2.09 Å. The Fe(2)-O(13) bond length is 1.77 Å. The Fe(2)-O(3) bond length is 1.90 Å. The Fe(2)-O(4) bond length is 1.90 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-C(6) bond length is 1.42 Å. The C(1)-C(7) bond length is 1.49 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.34 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.63 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one O(5) atom. The C(4)-C(5) bond length is 1.45 Å. The C(4)-O(5) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.35 Å. The C(5)-C(9) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(7), and one O(8) atom. The C(7)-O(7) bond length is 1.17 Å. The C(7)-O(8) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(3), one H(3), one H(4), and one H(5) atom. The C(8)-H(3) bond length is 0.96 Å. The C(8)-H(4) bond length is 0.96 Å. The C(8)-H(5) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(4), and one H(6) atom. The C(9)-N(4) bond length is 1.26 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one C(15), and one N(4) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-C(15) bond length is 1.55 Å. The C(10)-N(4) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a water-like geometry to one C(10) and two equivalent H(7,8) atoms. Both C(11)-H(7,8) bond lengths are 0.97 Å. In the twelfth C site, C(14) is bonded in a water-like geometry to one C(15) and two equivalent H(13,14) atoms. The C(14)-C(15) bond length is 1.50 Å. Both C(14)-H(13,14) bond lengths are 0.97 Å. In the thirteenth C site, C(15) is bonded in a distorted trigonal non-coplanar geometry to one C(10), one C(14), and one N(3) atom. The C(15)-N(3) bond length is 1.46 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(22) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-C(21) bond length is 1.45 Å. The C(16)-C(22) bond length is 1.40 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(15) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.42 Å. The C(18)-C(23) bond length is 1.43 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(16) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-H(16) bond length is 0.93 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 1.36 Å. The C(20)-C(24) bond length is 1.49 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one O(6) atom. The C(21)-O(6) bond length is 1.31 Å. In the twentieth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one H(17) atom. The C(22)-N(3) bond length is 1.24 Å. The C(22)-H(17) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(11), and one O(12) atom. The C(23)-O(11) bond length is 1.25 Å. The C(23)-O(12) bond length is 1.36 Å. In the twenty-second C site, C(24) is bonded in a trigonal non-coplanar geometry to one C(20); one H(20); and two equivalent H(18,19) atoms. The C(24)-H(20) bond length is 0.96 Å. Both C(24)-H(18,19) bond lengths are 0.96 Å. In the twenty-third C site, C(25) is bonded in a trigonal planar geometry to one C(26), one C(30), and one C(31) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-C(30) bond length is 1.37 Å. The C(25)-C(31) bond length is 1.45 Å. In the twenty-fourth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one H(21) atom. The C(26)-C(27) bond length is 1.45 Å. The C(26)-H(21) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(32) bond length is 1.40 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one O(3) atom. The C(28)-C(29) bond length is 1.44 Å. The C(28)-O(3) bond length is 1.37 Å. In the twenty-seventh C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(33) atom. The C(29)-C(30) bond length is 1.36 Å. The C(29)-C(33) bond length is 1.42 Å. In the twenty-eighth C site, C(30) is bonded in a distorted single-bond geometry to one C(25), one C(29), and one H(22) atom. The C(30)-H(22) bond length is 0.93 Å. In the twenty-ninth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(10), and one O(9) atom. The C(31)-O(10) bond length is 1.45 Å. The C(31)-O(9) bond length is 1.20 Å. In the thirtieth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(1), and one H(23) atom. The C(32)-N(1) bond length is 1.29 Å. The C(32)-H(23) bond length is 0.93 Å. In the thirty-first C site, C(33) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26); and two equivalent H(24,25) atoms. The C(33)-H(26) bond length is 0.96 Å. Both C(33)-H(24,25) bond lengths are 0.96 Å. In the thirty-second C site, C(34) is bonded in a distorted trigonal non-coplanar geometry to one C(35), one C(39), and one N(1) atom. The C(34)-C(35) bond length is 1.49 Å. The C(34)-C(39) bond length is 1.56 Å. The C(34)-N(1) bond length is 1.48 Å. In the thirty-third C site, C(35) is bonded in a water-like geometry to one C(34), one H(27), and one H(28) atom. The C(35)-H(27) bond length is 0.97 Å. The C(35)-H(28) bond length is 0.97 Å. In the thirty-fourth C site, C(38) is bonded in a water-like geometry to one C(39) and two equivalent H(33,34) atoms. The C(38)-C(39) bond length is 1.52 Å. Both C(38)-H(33,34) bond lengths are 0.97 Å. In the thirty-fifth C site, C(39) is bonded in a distorted trigonal non-coplanar geometry to one C(34), one C(38), and one N(2) atom. The C(39)-N(2) bond length is 1.45 Å. In the thirty-sixth C site, C(40) is bonded in a trigonal planar geometry to one C(41), one C(45), and one C(46) atom. The C(40)-C(41) bond length is 1.45 Å. The C(40)-C(45) bond length is 1.36 Å. The C(40)-C(46) bond length is 1.46 Å. In the thirty-seventh C site, C(41) is bonded in a distorted single-bond geometry to one C(40), one C(42), and one O(4) atom. The C(41)-C(42) bond length is 1.38 Å. The C(41)-O(4) bond length is 1.29 Å. In the thirty-eighth 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 1.37 Å. The C(42)-C(47) bond length is 1.53 Å. In the thirty-ninth C site, C(43) is bonded in a distorted single-bond geometry to one C(42), one C(44), and one H(35) atom. The C(43)-C(44) bond length is 1.40 Å. The C(43)-H(35) bond length is 0.93 Å. In the fortieth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(48) atom. The C(44)-C(45) bond length is 1.38 Å. The C(44)-C(48) bond length is 1.54 Å. In the forty-first C site, C(45) is bonded in a distorted single-bond geometry to one C(40), one C(44), and one H(36) atom. The C(45)-H(36) bond length is 0.93 Å. In the forty-second C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(40), one N(2), and one H(37) atom. The C(46)-N(2) bond length is 1.29 Å. The C(46)-H(37) bond length is 0.93 Å. In the forty-third C site, C(47) is bonded in a trigonal non-coplanar geometry to one C(42), one H(38), one H(39), and one H(40) atom. The C(47)-H(38) bond length is 0.96 Å. The C(47)-H(39) bond length is 0.96 Å. The C(47)-H(40) bond length is 0.96 Å. In the forty-fourth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(1), and one O(2) atom. The C(48)-O(1) bond length is 1.29 Å. The C(48)-O(2) bond length is 1.20 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(2), one C(32), and one C(34) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(2), one C(39), and one C(46) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(15), and one C(22) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(9) atom. There are twenty-seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(13,14) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(18,19) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(24,25) is bonded in a single-bond geometry to one C(33) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(33) atom. In the nineteenth H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the twentieth H site, H(28) is bonded in a single-bond geometry to one C(35) atom. In the twenty-first H site, H(33,34) is bonded in a single-bond geometry to one C(38) atom. In the twenty-second H site, H(35) is bonded in a single-bond geometry to one C(43) atom. In the twenty-third H site, H(36) is bonded in a single-bond geometry to one C(45) atom. In the twenty-fourth H site, H(37) is bonded in a single-bond geometry to one C(46) atom. In the twenty-fifth H site, H(38) is bonded in a single-bond geometry to one C(47) atom. In the twenty-sixth H site, H(39) is bonded in a single-bond geometry to one C(47) atom. In the twenty-seventh H site, H(40) is bonded in a single-bond geometry to one C(47) atom. There are fifteen inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2) and one C(31) atom. In the second O site, O(10) is bonded in a single-bond geometry to one C(31) atom. In the third O site, O(11) is bonded in a distorted linear geometry to one Ba(2) and one C(23) atom. In the fourth O site, O(12) is bonded in a single-bond geometry to one C(23) atom. In the fifth O site, O(13) is bonded in a linear geometry to two equivalent Fe(2) atoms. In the sixth O site, O(14) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the seventh O site, O(15) is bonded in a water-like geometry to two equivalent Ba(1) atoms. In the eighth O site, O(1) is bonded in a distorted water-like geometry to one Ba(1) and one C(48) atom. In the ninth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(3) and one C(48) atom. In the tenth O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(28) atom. In the eleventh O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(41) atom. In the twelfth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(4) atom. In the thirteenth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(21) atom. In the fourteenth O site, O(7) is bonded in a bent 150 degrees geometry to one Ba(1) and one C(7) atom. In the fifteenth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(3) and one C(7) atom. Linkers: 16 CC1=C[C](C([O])=O)C=C(/C=N/[C]2CCCC[C]2/N=C/c2cc(C([O])=O)cc(C)c2[O])C1=O ,16 Cc1cc(C([O])=O)cc(/C=N/[C]2CCCC[C]2/N=C/c2cc(C([O])=O)cc(C)c2[O])c1[O]. Metal clusters: 20 [Ba] ,4 [O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]O[Ba]O[C][O].[O][C][O].[O][C][O] ,16 [O][Fe]([O])O[Fe]([O])[O]. The MOF has largest included sphere 8.76 A, density 1.18 g/cm3, surface area 3924.03 m2/g, accessible volume 0.30 cm3/g