CdC21N9H28S crystallizes in the tetragonal P4_2/m space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted trigonal bipyramidal geometry to one N(13), one N(17), one N(3), one N(5), and one N(9) atom. The Cd(1)-N(13) bond length is 2.42 Å. The Cd(1)-N(17) bond length is 2.23 Å. The Cd(1)-N(3) bond length is 2.29 Å. The Cd(1)-N(5) bond length is 2.33 Å. The Cd(1)-N(9) bond length is 2.35 Å. In the second Cd site, Cd(2) is bonded in a distorted square pyramidal geometry to one N(18), two equivalent N(1), and two equivalent N(11) atoms. The Cd(2)-N(18) bond length is 2.18 Å. Both Cd(2)-N(1) bond lengths are 2.38 Å. Both Cd(2)-N(11) bond lengths are 2.39 Å. In the third Cd site, Cd(3) is bonded in a distorted square pyramidal geometry to one N(19), two equivalent N(15), and two equivalent N(7) atoms. The Cd(3)-N(19) bond length is 2.19 Å. Both Cd(3)-N(15) bond lengths are 2.40 Å. Both Cd(3)-N(7) bond lengths are 2.37 Å. There are forty-three inequivalent C sites. In the first C site, C(42) is bonded in a distorted single-bond geometry to one N(18) and one S(2) atom. The C(42)-N(18) bond length is 1.18 Å. The C(42)-S(2) bond length is 1.65 Å. In the second C site, C(43) is bonded in a distorted single-bond geometry to one N(19) and one S(3) atom. The C(43)-N(19) bond length is 1.12 Å. The C(43)-S(3) bond length is 1.66 Å. In the third C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2), one H(10), one H(11), and one H(9) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-H(10) bond length is 0.97 Å. The C(1)-H(11) bond length is 0.97 Å. The C(1)-H(9) bond length is 0.97 Å. In the fourth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-N(1) bond length is 1.33 Å. In the fifth 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 1.49 Å. In the sixth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(2) atom. The C(4)-C(5) bond length is 1.46 Å. The C(4)-N(2) bond length is 1.34 Å. In the seventh C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(4); one H(13); and two equivalent H(12,14) atoms. The C(5)-H(13) bond length is 0.97 Å. Both C(5)-H(12,14) bond lengths are 0.97 Å. In the eighth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(7), one H(15), one H(16), and one H(17) atom. The C(6)-C(7) bond length is 1.47 Å. The C(6)-H(15) bond length is 0.97 Å. The C(6)-H(16) bond length is 0.97 Å. The C(6)-H(17) bond length is 0.97 Å. In the ninth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(3) bond length is 1.36 Å. In the tenth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.35 Å. In the eleventh C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(4) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-N(4) bond length is 1.35 Å. In the twelfth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(9); one H(20); and two equivalent H(18,19) atoms. The C(10)-H(20) bond length is 0.97 Å. Both C(10)-H(18,19) bond lengths are 0.97 Å. In the thirteenth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(12); one H(23); and two equivalent H(21,22) atoms. The C(11)-C(12) bond length is 1.51 Å. The C(11)-H(23) bond length is 0.97 Å. Both C(11)-H(21,22) bond lengths are 0.97 Å. In the fourteenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(5) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-N(5) bond length is 1.31 Å. In the fifteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.48 Å. In the sixteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one N(6) atom. The C(14)-C(15) bond length is 1.51 Å. The C(14)-N(6) bond length is 1.34 Å. In the seventeenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(14); one H(25); and two equivalent H(24,26) atoms. The C(15)-H(25) bond length is 0.97 Å. Both C(15)-H(24,26) bond lengths are 0.97 Å. In the eighteenth C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(17); one H(29); and two equivalent H(27,28) atoms. The C(16)-C(17) bond length is 1.48 Å. The C(16)-H(29) bond length is 0.97 Å. Both C(16)-H(27,28) bond lengths are 0.97 Å. In the nineteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one N(7) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-N(7) bond length is 1.36 Å. In the twentieth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.38 Å. In the twenty-first C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(8) atom. The C(19)-C(20) bond length is 1.48 Å. The C(19)-N(8) bond length is 1.37 Å. In the twenty-second C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(19); one H(30,45); and two equivalent H(31,32) atoms. The C(20)-H(30,45) bond length is 0.97 Å. Both C(20)-H(31,32) bond lengths are 0.97 Å. In the twenty-third C site, C(21) is bonded in a trigonal non-coplanar geometry to one C(22); one H(35); and two equivalent H(33,34) atoms. The C(21)-C(22) bond length is 1.49 Å. The C(21)-H(35) bond length is 0.97 Å. Both C(21)-H(33,34) bond lengths are 0.97 Å. In the twenty-fourth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one N(9) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-N(9) bond length is 1.36 Å. In the twenty-fifth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(28) bond length is 1.47 Å. In the twenty-sixth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one C(25), and one N(10) atom. The C(24)-C(25) bond length is 1.49 Å. The C(24)-N(10) bond length is 1.35 Å. In the twenty-seventh C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(24) and three equivalent H(36,37,38) atoms. All C(25)-H(36,37,38) bond lengths are 0.97 Å. In the twenty-eighth C site, C(26) is bonded in a trigonal non-coplanar geometry to one C(27); one H(40); and two equivalent H(39,41) atoms. The C(26)-C(27) bond length is 1.51 Å. The C(26)-H(40) bond length is 0.97 Å. Both C(26)-H(39,41) bond lengths are 0.97 Å. In the twenty-ninth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one N(11) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-N(11) bond length is 1.33 Å. In the thirtieth C site, C(28) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(29) atom. The C(28)-C(29) bond length is 1.40 Å. In the thirty-first C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one C(30), and one N(12) atom. The C(29)-C(30) bond length is 1.50 Å. The C(29)-N(12) bond length is 1.33 Å. In the thirty-second C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(29); one H(43); and two equivalent H(42,44,54) atoms. The C(30)-H(43) bond length is 0.97 Å. Both C(30)-H(42,44,54) bond lengths are 0.97 Å. In the thirty-third C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(32); one H(30,45); and two equivalent H(46,47) atoms. The C(31)-C(32) bond length is 1.50 Å. The C(31)-H(30,45) bond length is 0.97 Å. Both C(31)-H(46,47) bond lengths are 0.97 Å. In the thirty-fourth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one N(13) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-N(13) bond length is 1.33 Å. In the thirty-fifth 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(34) bond length is 1.40 Å. The C(33)-C(38) bond length is 1.48 Å. In the thirty-sixth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one C(35), and one N(14) atom. The C(34)-C(35) bond length is 1.49 Å. The C(34)-N(14) bond length is 1.32 Å. In the thirty-seventh C site, C(35) is bonded in a trigonal non-coplanar geometry to one C(34); one H(49); and two equivalent H(48,50) atoms. The C(35)-H(49) bond length is 0.97 Å. Both C(35)-H(48,50) bond lengths are 0.97 Å. In the thirty-eighth C site, C(36) is bonded in a trigonal non-coplanar geometry to one C(37); one H(51); and two equivalent H(52,53) atoms. The C(36)-C(37) bond length is 1.51 Å. The C(36)-H(51) bond length is 0.97 Å. Both C(36)-H(52,53) bond lengths are 0.97 Å. In the thirty-ninth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one N(15) atom. The C(37)-C(38) bond length is 1.40 Å. The C(37)-N(15) bond length is 1.34 Å. In the fortieth C site, C(38) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(39) atom. The C(38)-C(39) bond length is 1.38 Å. In the forty-first C site, C(39) is bonded in a distorted trigonal planar geometry to one C(38), one C(40), and one N(16) atom. The C(39)-C(40) bond length is 1.48 Å. The C(39)-N(16) bond length is 1.34 Å. In the forty-second C site, C(40) is bonded in a trigonal non-coplanar geometry to one C(39); one H(42,44,54); one H(55); and one H(56) atom. The C(40)-H(42,44,54) bond length is 0.97 Å. The C(40)-H(55) bond length is 0.97 Å. The C(40)-H(56) bond length is 0.97 Å. In the forty-third C site, C(41) is bonded in a distorted linear geometry to one N(17) and one S(1) atom. The C(41)-N(17) bond length is 1.18 Å. The C(41)-S(1) bond length is 1.60 Å. There are nineteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a 1-coordinate geometry to one C(4), one N(1), and one H(1) atom. The N(2)-H(1) bond length is 0.87 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(7), and one N(4) atom. The N(3)-N(4) bond length is 1.38 Å. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one C(9), one N(3), and one H(2) atom. The N(4)-H(2) bond length is 0.87 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(12), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a 2-coordinate geometry to one C(14), one N(5), and one H(3) atom. The N(6)-H(3) bond length is 0.87 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(17), and one N(8) atom. The N(7)-N(8) bond length is 1.35 Å. In the eighth N site, N(8) is bonded in a 1-coordinate geometry to one C(19), one N(7), and one H(4) atom. The N(8)-H(4) bond length is 0.87 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(22), and one N(10) atom. The N(9)-N(10) bond length is 1.34 Å. In the tenth N site, N(10) is bonded in a 1-coordinate geometry to one C(24), one N(9), and one H(5) atom. The N(10)-H(5) bond length is 0.87 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cd(2), one C(27), and one N(12) atom. The N(11)-N(12) bond length is 1.36 Å. In the twelfth N site, N(12) is bonded in a 2-coordinate geometry to one C(29), one N(11), and one H(6) atom. The N(12)-H(6) bond length is 0.87 Å. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Cd(1), one C(32), and one N(14) atom. The N(13)-N(14) bond length is 1.36 Å. In the fourteenth N site, N(14) is bonded in a 2-coordinate geometry to one C(34), one N(13), and one H(7) atom. The N(14)-H(7) bond length is 0.87 Å. In the fifteenth N site, N(15) is bonded in a 3-coordinate geometry to one Cd(3), one C(37), and one N(16) atom. The N(15)-N(16) bond length is 1.37 Å. In the sixteenth N site, N(16) is bonded in a 2-coordinate geometry to one C(39), one N(15), and one H(8) atom. The N(16)-H(8) bond length is 0.87 Å. In the seventeenth N site, N(17) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(41) atom. In the eighteenth N site, N(18) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(42) atom. In the nineteenth N site, N(19) is bonded in a distorted linear geometry to one Cd(3) and one C(43) atom. There are forty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(1) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(1) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(12,14) is bonded in a single-bond geometry to one C(5) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(5) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(6) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(6) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(6) atom. In the seventeenth H site, H(18,19) is bonded in a single-bond geometry to one C(10) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(10) atom. In the nineteenth H site, H(21,22) is bonded in a single-bond geometry to one C(11) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(11) atom. In the twenty-first H site, H(24,26) is bonded in a single-bond geometry to one C(15) atom. In the twenty-second H site, H(25) is bonded in a single-bond geometry to one C(15) atom. In the twenty-third H site, H(27,28) is bonded in a single-bond geometry to one C(16) atom. In the twenty-fourth H site, H(29) is bonded in a single-bond geometry to one C(16) atom. In the twenty-fifth H site, H(30,45) is bonded in a single-bond geometry to one C(20) atom. In the twenty-sixth H site, H(31,32) is bonded in a single-bond geometry to one C(20) atom. In the twenty-seventh H site, H(33,34) is bonded in a single-bond geometry to one C(21) atom. In the twenty-eighth H site, H(35) is bonded in a single-bond geometry to one C(21) atom. In the twenty-ninth H site, H(36,37,38) is bonded in a single-bond geometry to one C(25) atom. In the thirtieth H site, H(39,41) is bonded in a single-bond geometry to one C(26) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(26) atom. In the thirty-second H site, H(42,44,54) is bonded in a single-bond geometry to one C(30) atom. In the thirty-third H site, H(43) is bonded in a single-bond geometry to one C(30) atom. In the thirty-fourth H site, H(46,47) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fifth H site, H(48,50) is bonded in a single-bond geometry to one C(35) atom. In the thirty-sixth H site, H(49) is bonded in a single-bond geometry to one C(35) atom. In the thirty-seventh H site, H(51) is bonded in a single-bond geometry to one C(36) atom. In the thirty-eighth H site, H(52,53) is bonded in a single-bond geometry to one C(36) atom. In the thirty-ninth H site, H(55) is bonded in a single-bond geometry to one C(40) atom. In the fortieth H site, H(56) is bonded in a single-bond geometry to one C(40) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one C(41) atom. In the second S site, S(2) is bonded in a single-bond geometry to one C(42) atom. In the third S site, S(3) is bonded in a single-bond geometry to one C(43) atom. Linkers: 3 C[C]1C(c2c(C)n[nH]c2C)=C(C)NN1[Cd](N=C=S)(N1NC(C)=C(c2c(C)n[nH]c2C)[C]1C)(N1NC(C)=C(c2c(C)n[nH]c2C)[C]1C)N1NC(C)=C(c2c(C)n[nH]c2C)[C]1C ,5 C[C]1NN([Cd](N=C=S)(N2NC(C)=C(c3c(C)n[nH]c3C)[C]2C)(N2NC(C)=C(c3c(C)n[nH]c3C)[C]2C)N2NC(C)=C(c3c(C)n[nH]c3C)[C]2C)C(C)=C1c1c(C)n[nH]c1C. Metal clusters: 8 [Cd]. The MOF has largest included sphere 5.07 A, density 1.14 g/cm3, surface area 5331.71 m2/g, accessible volume 0.42 cm3/g