Ca5H48(C3O)26(C5H3)6 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 1,3,5-triisopropenyl benzene molecules inside a Ca5H48(C3O)26 framework. In the Ca5H48(C3O)26 framework, there are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), and two equivalent O(1) atoms. The Ca(1)-O(10) bond length is 2.47 Å. The Ca(1)-O(11) bond length is 2.42 Å. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(3) bond length is 2.66 Å. The Ca(1)-O(4) bond length is 2.43 Å. There is one shorter (2.46 Å) and one longer (2.52 Å) Ca(1)-O(1) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(13), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. The Ca(2)-O(13) bond length is 2.28 Å. The Ca(2)-O(3) bond length is 2.37 Å. The Ca(2)-O(6) bond length is 2.41 Å. The Ca(2)-O(7) bond length is 2.55 Å. The Ca(2)-O(8) bond length is 2.67 Å. The Ca(2)-O(9) bond length is 2.35 Å. In the third Ca site, Ca(3) is bonded in an octahedral geometry to two equivalent O(12), two equivalent O(7), and two equivalent O(8) atoms. Both Ca(3)-O(12) bond lengths are 2.27 Å. Both Ca(3)-O(7) bond lengths are 2.37 Å. Both Ca(3)-O(8) bond lengths are 2.35 Å. There are thirty-nine 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 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 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(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(4) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(4) atom. The C(3)-C(14) bond length is 1.49 Å. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(5) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(5) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(6) atom. The C(5)-C(21) bond length is 1.48 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(6) atom. The C(6)-H(6) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(8) atom. The C(7)-C(12) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(7) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(7) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(8) 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(13), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(13) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(9) atom. The C(11)-H(9) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(7) and one H(10) atom. The C(12)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(2), and one O(3) atom. The C(13)-O(2) bond length is 1.26 Å. The C(13)-O(3) bond length is 1.24 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(3) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(14) and one H(11) atom. The C(15)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(12) 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 C(20) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(20) bond length is 1.48 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(13) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-H(13) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(14) atom. The C(19)-H(14) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a 2-coordinate geometry to one C(17), one O(4), and one O(5) atom. The C(20)-O(4) bond length is 1.22 Å. The C(20)-O(5) bond length is 1.32 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(26) bond length is 1.40 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(22)-H(15) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(16) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(16) 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 C(27) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-C(27) bond length is 1.48 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(17) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-H(17) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(18) atom. The C(26)-H(18) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(24), one O(6), and one O(7) atom. The C(27)-O(6) bond length is 1.26 Å. The C(27)-O(7) bond length is 1.29 Å. In the twenty-eighth C site, C(36) is bonded in a single-bond geometry to one C(37) and one H(23) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(23) bond length is 0.95 Å. In the twenty-ninth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-C(40) bond length is 1.50 Å. In the thirtieth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(24) atom. The C(38)-H(24) bond length is 0.95 Å. In the thirty-first C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(8), and one O(9) atom. The C(40)-O(8) bond length is 1.27 Å. The C(40)-O(9) bond length is 1.25 Å. In the thirty-second C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one H(27,28) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-H(27,28) bond length is 0.95 Å. In the thirty-third C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(47) atom. The C(44)-C(45) bond length is 1.37 Å. The C(44)-C(47) bond length is 1.50 Å. In the thirty-fourth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(27,28) atom. The C(45)-H(27,28) bond length is 0.95 Å. In the thirty-fifth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(10), and one O(11) atom. The C(47)-O(10) bond length is 1.26 Å. The C(47)-O(11) bond length is 1.26 Å. In the thirty-sixth C site, C(50) is bonded in a distorted single-bond geometry to one C(51) and one H(31) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-H(31) bond length is 0.95 Å. In the thirty-seventh C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(54) atom. The C(51)-C(52) bond length is 1.40 Å. The C(51)-C(54) bond length is 1.49 Å. In the thirty-eighth C site, C(52) is bonded in a distorted single-bond geometry to one C(51) and one H(32) atom. The C(52)-H(32) bond length is 0.95 Å. In the thirty-ninth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(12), and one O(13) atom. The C(54)-O(12) bond length is 1.26 Å. The C(54)-O(13) bond length is 1.25 Å. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.84 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(2) and one O(5) atom. The H(3)-O(2) bond length is 1.71 Å. The H(3)-O(5) bond length is 0.83 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the twenty-first H site, H(27,28) is bonded in a single-bond geometry to one C(43) atom. In the twenty-second H site, H(31) is bonded in a single-bond geometry to one C(50) atom. In the twenty-third H site, H(32) is bonded in a single-bond geometry to one C(52) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Ca(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one C(13), and one H(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(13) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one C(20) and one H(3) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ca(2) and one C(27) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one C(27) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one C(40) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Ca(2) and one C(40) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(47) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(47) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one C(54) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ca(2) and one C(54) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1 ,4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1. Metal clusters: 10 [Ca]. The MOF has largest included sphere 8.37 A, density 0.87 g/cm3, surface area 4739.26 m2/g, accessible volume 0.65 cm3/g