Cd3C51H25(N5O6)2(CH)9 crystallizes in the orthorhombic Pbca space group. The structure consists of seventy-two 02329_fluka molecules inside a Cd3C51H25(N5O6)2 framework. In the Cd3C51H25(N5O6)2 framework, there are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one N(3), one N(4), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. The Cd(1)-N(3) bond length is 2.36 Å. The Cd(1)-N(4) bond length is 2.31 Å. The Cd(1)-O(3) bond length is 2.70 Å. The Cd(1)-O(4) bond length is 2.26 Å. The Cd(1)-O(6) bond length is 2.29 Å. The Cd(1)-O(7) bond length is 2.22 Å. The Cd(1)-O(8) bond length is 2.73 Å. In the second Cd site, Cd(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one O(2), one O(3), and one O(5) atom. The Cd(2)-N(1) bond length is 2.32 Å. The Cd(2)-N(2) bond length is 2.28 Å. The Cd(2)-O(2) bond length is 2.21 Å. The Cd(2)-O(3) bond length is 2.29 Å. The Cd(2)-O(5) bond length is 2.23 Å. In the third Cd site, Cd(3) is bonded to one N(10), one N(9), one O(10), one O(11), one O(9), and two equivalent O(12) atoms to form distorted edge-sharing CdN2O5 pentagonal bipyramids. The Cd(3)-N(10) bond length is 2.32 Å. The Cd(3)-N(9) bond length is 2.31 Å. The Cd(3)-O(10) bond length is 2.70 Å. The Cd(3)-O(11) bond length is 2.28 Å. The Cd(3)-O(9) bond length is 2.24 Å. There is one shorter (2.40 Å) and one longer (2.67 Å) Cd(3)-O(12) bond length. There are fifty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(3) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(5) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(18), one C(3), and one C(5) atom. The C(4)-C(18) bond length is 1.41 Å. The C(4)-C(5) bond length is 1.43 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one N(6) atom. The C(5)-C(12) bond length is 1.38 Å. The C(5)-N(6) bond length is 1.38 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(5), and one N(6) atom. The C(6)-C(7) bond length is 1.46 Å. The C(6)-N(5) bond length is 1.32 Å. The C(6)-N(6) bond length is 1.37 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.39 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(8)-H(6) bond length is 0.95 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(8) atom. The C(10)-N(9) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(9), and one H(9) atom. The C(11)-N(9) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(13), one C(5), and one N(5) atom. The C(12)-C(13) bond length is 1.43 Å. The C(12)-N(5) bond length is 1.37 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(17) bond length is 1.41 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(14)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(16)-N(2) bond length is 1.33 Å. The C(16)-H(12) bond length is 0.95 Å. In the fourteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(13), one C(18), and one N(2) atom. The C(17)-C(18) bond length is 1.47 Å. The C(17)-N(2) bond length is 1.35 Å. In the fifteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(4), and one N(1) atom. The C(18)-N(1) bond length is 1.35 Å. In the sixteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(19)-N(3) bond length is 1.33 Å. The C(19)-H(13) bond length is 0.95 Å. In the seventeenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-H(15) bond length is 0.95 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(36) atom. The C(22)-C(23) bond length is 1.43 Å. The C(22)-C(36) bond length is 1.41 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(30), and one N(8) atom. The C(23)-C(30) bond length is 1.39 Å. The C(23)-N(8) bond length is 1.38 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(25), one N(7), and one N(8) atom. The C(24)-C(25) bond length is 1.47 Å. The C(24)-N(7) bond length is 1.32 Å. The C(24)-N(8) bond length is 1.37 Å. In the twenty-first C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(29) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(29) bond length is 1.39 Å. In the twenty-second C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(26)-H(16) bond length is 0.95 Å. In the twenty-third C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(18) atom. The C(28)-N(10) bond length is 1.33 Å. The C(28)-H(18) bond length is 0.95 Å. In the twenty-fourth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(25), one N(10), and one H(19) atom. The C(29)-N(10) bond length is 1.34 Å. The C(29)-H(19) bond length is 0.95 Å. In the twenty-fifth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(23), one C(31), and one N(7) atom. The C(30)-C(31) bond length is 1.43 Å. The C(30)-N(7) bond length is 1.38 Å. In the twenty-sixth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(35) atom. The C(31)-C(32) bond length is 1.41 Å. The C(31)-C(35) bond length is 1.41 Å. In the twenty-seventh C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(20) atom. The C(32)-H(20) bond length is 0.95 Å. In the twenty-eighth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(22) atom. The C(34)-N(4) bond length is 1.33 Å. The C(34)-H(22) bond length is 0.95 Å. In the twenty-ninth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(31), one C(36), and one N(4) atom. The C(35)-C(36) bond length is 1.46 Å. The C(35)-N(4) bond length is 1.35 Å. In the thirtieth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(22), one C(35), and one N(3) atom. The C(36)-N(3) bond length is 1.36 Å. In the thirty-first C site, C(37) is bonded in a trigonal planar geometry to one C(38), one C(42), and one C(43) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(42) bond length is 1.38 Å. The C(37)-C(43) bond length is 1.49 Å. In the thirty-second C site, C(38) is bonded in a single-bond geometry to one C(37) and one H(23) atom. The C(38)-H(23) bond length is 0.95 Å. In the thirty-third C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(25) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-H(25) bond length is 0.95 Å. In the thirty-fourth C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(44) atom. The C(41)-C(42) bond length is 1.39 Å. The C(41)-C(44) bond length is 1.49 Å. In the thirty-fifth C site, C(42) is bonded in a distorted single-bond geometry to one C(37), one C(41), and one H(26) atom. The C(42)-H(26) bond length is 0.95 Å. In the thirty-sixth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(1), and one O(2) atom. The C(43)-O(1) bond length is 1.25 Å. The C(43)-O(2) bond length is 1.27 Å. In the thirty-seventh C site, C(44) is bonded in a bent 120 degrees geometry to one C(41), one O(3), and one O(4) atom. The C(44)-O(3) bond length is 1.26 Å. The C(44)-O(4) bond length is 1.26 Å. In the thirty-eighth C site, C(45) is bonded in a trigonal planar geometry to one C(46), one C(50), and one C(51) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-C(50) bond length is 1.39 Å. The C(45)-C(51) bond length is 1.50 Å. In the thirty-ninth C site, C(46) is bonded in a distorted single-bond geometry to one C(45), one C(47), and one H(27) atom. The C(46)-C(47) bond length is 1.38 Å. The C(46)-H(27) bond length is 0.95 Å. In the fortieth C site, C(47) is bonded in a trigonal planar geometry to one C(46), one C(48), and one C(52) atom. The C(47)-C(48) bond length is 1.38 Å. The C(47)-C(52) bond length is 1.52 Å. In the forty-first C site, C(48) is bonded in a single-bond geometry to one C(47) and one H(28) atom. The C(48)-H(28) bond length is 0.95 Å. In the forty-second C site, C(50) is bonded in a distorted single-bond geometry to one C(45) and one H(30) atom. The C(50)-H(30) bond length is 0.95 Å. In the forty-third C site, C(51) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(5), and one O(6) atom. The C(51)-O(5) bond length is 1.27 Å. The C(51)-O(6) bond length is 1.25 Å. In the forty-fourth C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(7), and one O(8) atom. The C(52)-O(7) bond length is 1.25 Å. The C(52)-O(8) bond length is 1.26 Å. In the forty-fifth C site, C(53) is bonded in a trigonal planar geometry to one C(54), one C(58), and one C(59) atom. The C(53)-C(54) bond length is 1.39 Å. The C(53)-C(58) bond length is 1.39 Å. The C(53)-C(59) bond length is 1.51 Å. In the forty-sixth C site, C(54) is bonded in a single-bond geometry to one C(53) and one H(31) atom. The C(54)-H(31) bond length is 0.95 Å. In the forty-seventh C site, C(56) is bonded in a single-bond geometry to one C(57) and one H(33) atom. The C(56)-C(57) bond length is 1.39 Å. The C(56)-H(33) bond length is 0.95 Å. In the forty-eighth C site, C(57) is bonded in a trigonal planar geometry to one C(56), one C(58), and one C(60) atom. The C(57)-C(58) bond length is 1.40 Å. The C(57)-C(60) bond length is 1.49 Å. In the forty-ninth C site, C(58) is bonded in a single-bond geometry to one C(53), one C(57), and one H(34) atom. The C(58)-H(34) bond length is 0.95 Å. In the fiftieth C site, C(59) is bonded in a bent 120 degrees geometry to one C(53), one O(10), and one O(9) atom. The C(59)-O(10) bond length is 1.25 Å. The C(59)-O(9) bond length is 1.26 Å. In the fifty-first C site, C(60) is bonded in a bent 120 degrees geometry to one C(57), one O(11), and one O(12) atom. The C(60)-O(11) bond length is 1.27 Å. The C(60)-O(12) bond length is 1.26 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(2), one C(1), and one C(18) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(2), one C(16), and one C(17) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(19), and one C(36) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(34), and one C(35) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one C(12) and one C(6) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(6), and one H(1) atom. The N(6)-H(1) bond length is 0.88 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one C(24) and one C(30) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one C(23), one C(24), and one H(2) atom. The N(8)-H(2) bond length is 0.88 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cd(3), one C(10), and one C(11) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Cd(3), one C(28), and one C(29) atom. There are twenty-five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(38) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(40) atom. In the nineteenth H site, H(26) is bonded in a single-bond geometry to one C(42) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one C(46) atom. In the twenty-first H site, H(28) is bonded in a single-bond geometry to one C(48) atom. In the twenty-second H site, H(30) is bonded in a single-bond geometry to one C(50) atom. In the twenty-third H site, H(31) is bonded in a single-bond geometry to one C(54) atom. In the twenty-fourth H site, H(33) is bonded in a single-bond geometry to one C(56) atom. In the twenty-fifth H site, H(34) is bonded in a single-bond geometry to one C(58) atom. There are twelve inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to one Cd(1), one Cd(2), and one C(44) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(43) atom. In the third O site, O(2) is bonded in a water-like geometry to one Cd(2) and one C(43) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(44) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cd(2) and one C(51) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cd(1) and one C(51) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Cd(1) and one C(52) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Cd(1) and one C(52) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Cd(3) and one C(59) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Cd(3) and one C(59) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Cd(3) and one C(60) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to two equivalent Cd(3) and one C(60) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)c1 ,16 c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1. Metal clusters: 12 O=[C]O[Cd]1O[C]O[Cd](O[C]=O)O[C]O1. RCSR code: sql. The MOF has largest included sphere 4.77 A, density 1.58 g/cm3, surface area 3837.92 m2/g, accessible volume 0.24 cm3/g