CaCd2H16(C2O)16 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in an octahedral geometry to one O(18), one O(2), one O(21), one O(24), one O(6), and one O(9) atom. The Ca(1)-O(18) bond length is 2.25 Å. The Ca(1)-O(2) bond length is 2.30 Å. The Ca(1)-O(21) bond length is 2.31 Å. The Ca(1)-O(24) bond length is 2.38 Å. The Ca(1)-O(6) bond length is 2.28 Å. The Ca(1)-O(9) bond length is 2.28 Å. In the second Ca site, Ca(2) is bonded in an octahedral geometry to one O(11), one O(19), one O(26), one O(27), one O(4), and one O(8) atom. The Ca(2)-O(11) bond length is 2.27 Å. The Ca(2)-O(19) bond length is 2.29 Å. The Ca(2)-O(26) bond length is 2.38 Å. The Ca(2)-O(27) bond length is 2.37 Å. The Ca(2)-O(4) bond length is 2.27 Å. The Ca(2)-O(8) bond length is 2.24 Å. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one O(1), one O(21), one O(22), one O(31), one O(32), and one O(5) atom. The Cd(1)-O(1) bond length is 2.21 Å. The Cd(1)-O(21) bond length is 2.33 Å. The Cd(1)-O(22) bond length is 2.75 Å. The Cd(1)-O(31) bond length is 2.25 Å. The Cd(1)-O(32) bond length is 2.56 Å. The Cd(1)-O(5) bond length is 2.22 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(17), one O(23), and one O(24) atom. The Cd(2)-O(10) bond length is 2.26 Å. The Cd(2)-O(13) bond length is 2.31 Å. The Cd(2)-O(14) bond length is 2.39 Å. The Cd(2)-O(17) bond length is 2.16 Å. The Cd(2)-O(23) bond length is 2.53 Å. The Cd(2)-O(24) bond length is 2.31 Å. In the third Cd site, Cd(3) is bonded in a 6-coordinate geometry to one O(12), one O(20), one O(25), one O(26), one O(29), and one O(30) atom. The Cd(3)-O(12) bond length is 2.22 Å. The Cd(3)-O(20) bond length is 2.17 Å. The Cd(3)-O(25) bond length is 2.49 Å. The Cd(3)-O(26) bond length is 2.33 Å. The Cd(3)-O(29) bond length is 2.33 Å. The Cd(3)-O(30) bond length is 2.36 Å. In the fourth Cd site, Cd(4) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(27), one O(3), and one O(7) atom. The Cd(4)-O(15) bond length is 2.37 Å. The Cd(4)-O(16) bond length is 2.32 Å. The Cd(4)-O(27) bond length is 2.27 Å. The Cd(4)-O(3) bond length is 2.21 Å. The Cd(4)-O(7) bond length is 2.19 Å. There are sixty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.40 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(42), one C(43), and one C(46) atom. The C(3)-C(42) bond length is 1.49 Å. The C(3)-C(43) bond length is 1.41 Å. The C(3)-C(46) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.28 Å. The C(9)-O(4) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(10)-C(11) bond length is 1.53 Å. The C(10)-O(5) bond length is 1.27 Å. The C(10)-O(6) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(6) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(17) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.27 Å. The C(17)-O(8) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(10), and one O(9) atom. The C(18)-C(19) bond length is 1.52 Å. The C(18)-O(10) bond length is 1.22 Å. The C(18)-O(9) bond length is 1.25 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(24) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.35 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(9) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(9) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one H(10) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-H(10) bond length is 0.93 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(25) atom. The C(22)-C(23) bond length is 1.32 Å. The C(22)-C(25) bond length is 1.51 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(25)-O(11) bond length is 1.23 Å. The C(25)-O(12) bond length is 1.30 Å. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(27), one O(13), and one O(14) atom. The C(26)-C(27) bond length is 1.53 Å. The C(26)-O(13) bond length is 1.27 Å. The C(26)-O(14) bond length is 1.25 Å. In the twenty-seventh 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 1.36 Å. The C(27)-C(32) bond length is 1.35 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(13) atom. The C(28)-H(13) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(29)-C(30) bond length is 1.42 Å. The C(29)-H(14) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.33 Å. The C(30)-C(33) bond length is 1.52 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(30), one C(32), and one H(15) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-H(15) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(27), one C(31), and one H(16) atom. The C(32)-H(16) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(30), one O(15), and one O(16) atom. The C(33)-O(15) bond length is 1.27 Å. The C(33)-O(16) bond length is 1.23 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(17), and one O(18) atom. The C(34)-C(35) bond length is 1.49 Å. The C(34)-O(17) bond length is 1.26 Å. The C(34)-O(18) bond length is 1.25 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.46 Å. The C(35)-C(40) bond length is 1.43 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(17) atom. The C(36)-H(17) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(18) atom. The C(37)-C(38) bond length is 1.31 Å. The C(37)-H(18) bond length is 0.93 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 C(41) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-C(41) bond length is 1.55 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(19) atom. The C(39)-H(19) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(35) and one H(20) atom. The C(40)-H(20) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(19), and one O(20) atom. The C(41)-O(19) bond length is 1.19 Å. The C(41)-O(20) bond length is 1.26 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(21), and one O(22) atom. The C(42)-O(21) bond length is 1.27 Å. The C(42)-O(22) bond length is 1.19 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(3) and one H(21) atom. The C(43)-H(21) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(47) and one H(22) atom. The C(44)-C(47) bond length is 1.43 Å. The C(44)-H(22) bond length is 0.93 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(47) and one H(23) atom. The C(45)-C(47) bond length is 1.45 Å. The C(45)-H(23) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(3) and one H(24) atom. The C(46)-H(24) bond length is 0.93 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(44), one C(45), and one C(48) atom. The C(47)-C(48) bond length is 1.49 Å. In the forty-eighth C site, C(48) is bonded in a bent 120 degrees geometry to one C(47), one O(23), and one O(24) atom. The C(48)-O(23) bond length is 1.22 Å. The C(48)-O(24) bond length is 1.25 Å. In the forty-ninth C site, C(49) is bonded in a bent 120 degrees geometry to one C(50), one O(25), and one O(26) atom. The C(49)-C(50) bond length is 1.50 Å. The C(49)-O(25) bond length is 1.25 Å. The C(49)-O(26) bond length is 1.32 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(55) atom. The C(50)-C(51) bond length is 1.28 Å. The C(50)-C(55) bond length is 1.48 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(50) and one H(25) atom. The C(51)-H(25) bond length is 0.93 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(26) atom. The C(52)-C(53) bond length is 1.33 Å. The C(52)-H(26) bond length is 0.93 Å. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(56) atom. The C(53)-C(54) bond length is 1.42 Å. The C(53)-C(56) bond length is 1.51 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(53) and one H(27) atom. The C(54)-H(27) bond length is 0.93 Å. In the fifty-fifth C site, C(55) is bonded in a distorted single-bond geometry to one C(50) and one H(28) atom. The C(55)-H(28) bond length is 0.93 Å. In the fifty-sixth C site, C(56) is bonded in a bent 120 degrees geometry to one C(53), one O(27), and one O(28) atom. The C(56)-O(27) bond length is 1.27 Å. The C(56)-O(28) bond length is 1.25 Å. In the fifty-seventh C site, C(57) is bonded in a bent 120 degrees geometry to one C(58), one O(29), and one O(30) atom. The C(57)-C(58) bond length is 1.54 Å. The C(57)-O(29) bond length is 1.25 Å. The C(57)-O(30) bond length is 1.24 Å. In the fifty-eighth C site, C(58) is bonded in a trigonal planar geometry to one C(57), one C(59), and one C(63) atom. The C(58)-C(59) bond length is 1.33 Å. The C(58)-C(63) bond length is 1.37 Å. In the fifty-ninth C site, C(59) is bonded in a distorted single-bond geometry to one C(58), one C(60), and one H(29) atom. The C(59)-C(60) bond length is 1.42 Å. The C(59)-H(29) bond length is 0.93 Å. In the sixtieth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(59), one C(61), and one H(30) atom. The C(60)-C(61) bond length is 1.36 Å. The C(60)-H(30) bond length is 0.93 Å. In the sixty-first C site, C(61) is bonded in a trigonal planar geometry to one C(60), one C(62), and one C(64) atom. The C(61)-C(62) bond length is 1.45 Å. The C(61)-C(64) bond length is 1.51 Å. In the sixty-second C site, C(62) is bonded in a distorted single-bond geometry to one C(61) and one H(31) atom. The C(62)-H(31) bond length is 0.93 Å. In the sixty-third C site, C(63) is bonded in a distorted single-bond geometry to one C(58) and one H(32) atom. The C(63)-H(32) bond length is 0.93 Å. In the sixty-fourth C site, C(64) is bonded in a bent 120 degrees geometry to one C(61), one O(31), and one O(32) atom. The C(64)-O(31) bond length is 1.27 Å. The C(64)-O(32) bond length is 1.25 Å. There are thirty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) 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(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(37) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(43) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(44) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(45) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(46) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(51) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(52) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(54) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(55) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(59) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(60) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(62) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(63) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cd(4) and one C(9) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(4) and one C(17) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(17) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(18) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cd(2) and one C(18) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(25) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(25) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one Cd(2) and one C(26) atom. In the fourteenth O site, O(14) is bonded in an L-shaped geometry to one Cd(2) and one C(26) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one Cd(4) and one C(33) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one Cd(4) and one C(33) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(34) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(34) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(41) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(41) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ca(1), one Cd(1), and one C(42) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one Cd(1) and one C(42) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Cd(2) and one C(48) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ca(1), one Cd(2), and one C(48) atom. In the twenty-fifth O site, O(25) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(49) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(3), and one C(49) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Cd(4), and one C(56) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one C(56) atom. In the twenty-ninth O site, O(29) is bonded in an L-shaped geometry to one Cd(3) and one C(57) atom. In the thirtieth O site, O(30) is bonded in an L-shaped geometry to one Cd(3) and one C(57) atom. In the thirty-first O site, O(31) is bonded in a water-like geometry to one Cd(1) and one C(64) atom. In the thirty-second O site, O(32) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(64) atom. Linkers: 32 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 O=[C]O[Cd](O[C]O[Ca]O[C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2)(O[C]=O)O[C]=O ,4 O=[C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2.O=[C]O[Cd]12(O[C]O[Ca]O[C]O1)O[C]O2. RCSR code: bcg. The MOF has largest included sphere 7.40 A, density 0.94 g/cm3, surface area 3943.61 m2/g, accessible volume 0.68 cm3/g