Cd3C66H50(N3O7)2(CH)3(C4H3)2C7H5 crystallizes in the monoclinic P2/c space group. The structure consists of six 02329_fluka molecules; two 2,4-dimethyl-1,3-pentadiene molecules; and four isobutylene molecules inside a Cd3C66H50(N3O7)2 framework. In the Cd3C66H50(N3O7)2 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(2), one O(4), one O(5), one O(6), and one O(7) atom. The Cd(1)-N(1) bond length is 2.34 Å. The Cd(1)-N(2) bond length is 2.36 Å. The Cd(1)-O(4) bond length is 2.27 Å. The Cd(1)-O(5) bond length is 2.25 Å. The Cd(1)-O(6) bond length is 2.43 Å. The Cd(1)-O(7) bond length is 2.44 Å. In the second Cd site, Cd(2) is bonded in an octahedral geometry to two equivalent N(3), two equivalent O(1), and two equivalent O(3) atoms. Both Cd(2)-N(3) bond lengths are 2.36 Å. Both Cd(2)-O(1) bond lengths are 2.46 Å. Both Cd(2)-O(3) bond lengths are 2.24 Å. There are thirty-three inequivalent C sites. In the first C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(38) atom. The C(33)-C(32) bond length is 1.50 Å. The C(33)-C(34) bond length is 1.40 Å. The C(33)-C(38) bond length is 1.40 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 1.09 Å. In the third C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(26) atom. The C(34)-H(26) bond length is 1.09 Å. In the fourth C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(2) bond length is 1.09 Å. In the fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(36) and one H(27) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-H(27) bond length is 1.09 Å. In the sixth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.45 Å. In the seventh C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(39) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-C(39) bond length is 1.49 Å. In the eighth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 1.09 Å. In the ninth C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(28) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-H(28) bond length is 1.09 Å. In the tenth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 1.09 Å. In the eleventh C site, C(38) is bonded in a distorted trigonal planar geometry to one C(33), one C(37), and one H(29) atom. The C(38)-H(29) bond length is 1.09 Å. In the twelfth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(5) atom. The C(6)-H(5) bond length is 1.09 Å. In the thirteenth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(36), one O(4), and one O(5) atom. The C(39)-O(4) bond length is 1.27 Å. The C(39)-O(5) bond length is 1.27 Å. In the fourteenth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-H(6) bond length is 1.09 Å. In the fifteenth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(6), and one O(7) atom. The C(40)-C(41) bond length is 1.50 Å. The C(40)-O(6) bond length is 1.28 Å. The C(40)-O(7) bond length is 1.27 Å. In the sixteenth 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 1.40 Å. The C(8)-C(9) bond length is 1.41 Å. In the seventeenth C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(43) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-C(43) bond length is 1.40 Å. In the eighteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 1.09 Å. In the nineteenth C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(30) atom. The C(42)-H(30) bond length is 1.09 Å. In the twentieth C site, C(43) is bonded in a distorted trigonal planar geometry to one C(41), one C(43), and one H(31) atom. The C(43)-C(43) bond length is 1.39 Å. The C(43)-H(31) bond length is 1.09 Å. In the twenty-first C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(9) bond length is 1.09 Å. In the twenty-second 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 1.40 Å. The C(12)-C(14) bond length is 1.46 Å. In the twenty-third C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(10) atom. The C(13)-H(10) bond length is 1.09 Å. In the twenty-fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(11) atom. The C(14)-C(15) bond length is 1.35 Å. The C(14)-H(11) bond length is 1.09 Å. In the twenty-fifth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(12) atom. The C(15)-C(16) bond length is 1.45 Å. The C(15)-H(12) bond length is 1.09 Å. In the twenty-sixth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(20) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-C(20) bond length is 1.41 Å. In the twenty-seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(13) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(13) bond length is 1.09 Å. In the twenty-eighth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(2), and one H(14) atom. The C(18)-N(2) bond length is 1.34 Å. The C(18)-H(14) bond length is 1.09 Å. In the twenty-ninth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(2), and one H(15) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(2) bond length is 1.35 Å. The C(19)-H(15) bond length is 1.09 Å. In the thirtieth C site, C(20) is bonded in a distorted single-bond geometry to one C(16), one C(19), and one H(16) atom. The C(20)-H(16) bond length is 1.09 Å. In the thirty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(21)-N(3) bond length is 1.35 Å. The C(21)-H(17) bond length is 1.09 Å. In the thirty-second C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(25)-N(3) bond length is 1.35 Å. The C(25)-H(20) bond length is 1.09 Å. In the thirty-third C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(2), and one O(3) atom. The C(32)-O(2) bond length is 1.27 Å. The C(32)-O(3) bond length is 1.28 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(18), and one C(19) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(2), one C(21), and one C(25) atom. There are twenty-five inequivalent H sites. In the first H site, H(33) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. The H(33)-O(1) bond length is 1.03 Å. The H(33)-O(2) bond length is 1.54 Å. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(7) 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(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the nineteenth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the twenty-first H site, H(28) is bonded in a single-bond geometry to one C(37) atom. In the twenty-second H site, H(29) is bonded in a single-bond geometry to one C(38) atom. In the twenty-third H site, H(30) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fourth H site, H(31) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fifth H site, H(32) is bonded in a single-bond geometry to one O(1) atom. The H(32)-O(1) bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cd(2), one H(32), and one H(33) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one C(32) and one H(33) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(32) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(39) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(39) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(40) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(40) atom. Linkers: 6 C(=C/c1cccc(/C=C/c2ccncc2)c1)\c1ccncc1 ,6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2 ,2 O.O.O=[C]O[Cd]O[C]=O. The MOF has largest included sphere 5.19 A, density 1.19 g/cm3, surface area 4998.97 m2/g, accessible volume 0.36 cm3/g