Cu2C12H21(N4S)3Cu2C11H19(N4S)3CH2 is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen 02329_fluka molecules, nine Cu2C11H19(N4S)3 clusters, and nine Cu2C12H21(N4S)3 clusters. In each Cu2C11H19(N4S)3 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one N(15), one N(18), and one N(7) atom. The Cu(2)-N(15) bond length is 1.92 Å. The Cu(2)-N(18) bond length is 2.02 Å. The Cu(2)-N(7) bond length is 1.92 Å. In the second Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to one N(14), one N(19), and one N(6) atom. The Cu(3)-N(14) bond length is 2.08 Å. The Cu(3)-N(19) bond length is 1.95 Å. The Cu(3)-N(6) bond length is 1.94 Å. There are eleven inequivalent C sites. In the first C site, C(4) is bonded in a distorted water-like geometry to one H(5), one H(6), and one S(2) atom. The C(4)-H(5) bond length is 0.99 Å. The C(4)-H(6) bond length is 0.99 Å. The C(4)-S(2) bond length is 1.85 Å. In the second C site, C(5) is bonded in a distorted water-like geometry to one N(4), one N(7), and one S(2) atom. The C(5)-N(4) bond length is 1.32 Å. The C(5)-N(7) bond length is 1.31 Å. The C(5)-S(2) bond length is 1.74 Å. In the third C site, C(7) is bonded in a tetrahedral geometry to one N(4); one H(10); and two equivalent H(11,12) atoms. The C(7)-N(4) bond length is 1.48 Å. The C(7)-H(10) bond length is 0.98 Å. Both C(7)-H(11,12) bond lengths are 0.98 Å. In the fourth C site, C(15) is bonded in a distorted trigonal planar geometry to one N(12), one N(15), and one S(3) atom. The C(15)-N(12) bond length is 1.29 Å. The C(15)-N(15) bond length is 1.32 Å. The C(15)-S(3) bond length is 1.75 Å. In the fifth C site, C(16) is bonded in a water-like geometry to one H(26), one H(27), and one S(3) atom. The C(16)-H(26) bond length is 0.99 Å. The C(16)-H(27) bond length is 0.99 Å. The C(16)-S(3) bond length is 1.79 Å. In the sixth C site, C(18) is bonded in a 4-coordinate geometry to one C(17), one H(30), one H(31), and one H(32) atom. The C(18)-C(17) bond length is 1.05 Å. The C(18)-H(30) bond length is 0.99 Å. The C(18)-H(31) bond length is 0.99 Å. The C(18)-H(32) bond length is 1.10 Å. In the seventh C site, C(19) is bonded in a water-like geometry to one H(32), one H(33), and one S(4) atom. The C(19)-H(32) bond length is 0.99 Å. The C(19)-H(33) bond length is 0.99 Å. The C(19)-S(4) bond length is 1.75 Å. In the eighth C site, C(21) is bonded in a tetrahedral geometry to one N(12); one H(34,41); one H(35,40); and one H(36,42) atom. The C(21)-N(12) bond length is 1.45 Å. The C(21)-H(34,41) bond length is 0.98 Å. The C(21)-H(35,40) bond length is 0.98 Å. The C(21)-H(36,42) bond length is 0.98 Å. In the ninth C site, C(22) is bonded in a tetrahedral geometry to one N(16), one H(37), one H(38), and one H(39) atom. The C(22)-N(16) bond length is 1.47 Å. The C(22)-H(37) bond length is 0.98 Å. The C(22)-H(38) bond length is 0.98 Å. The C(22)-H(39) bond length is 0.98 Å. In the tenth C site, C(17) is bonded in a 2-coordinate geometry to one C(18), one H(28), and one H(29) atom. The C(17)-H(28) bond length is 0.99 Å. The C(17)-H(29) bond length is 0.99 Å. In the eleventh C site, C(20) is bonded in a distorted water-like geometry to one N(16), one N(19), and one S(4) atom. The C(20)-N(16) bond length is 1.34 Å. The C(20)-N(19) bond length is 1.33 Å. The C(20)-S(4) bond length is 1.73 Å. There are twelve inequivalent N sites. In the first N site, N(15) is bonded in a 3-coordinate geometry to one Cu(2), one C(15), and one N(14) atom. The N(15)-N(14) bond length is 1.37 Å. In the second N site, N(16) is bonded in a 3-coordinate geometry to one C(20), one C(22), and one N(17) atom. The N(16)-N(17) bond length is 1.33 Å. In the third N site, N(18) is bonded in a distorted trigonal planar geometry to one Cu(2), one N(17), and one N(19) atom. The N(18)-N(17) bond length is 1.29 Å. The N(18)-N(19) bond length is 1.34 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(5), one C(7), and one N(5) atom. The N(4)-N(5) bond length is 1.34 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4) and one N(6) atom. The N(5)-N(6) bond length is 1.30 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.34 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(5), and one N(6) atom. In the eighth N site, N(12) is bonded in a 2-coordinate geometry to one C(15), one C(21), and one N(13) atom. The N(12)-N(13) bond length is 1.35 Å. In the ninth N site, N(13) is bonded in a water-like geometry to one N(12) and one N(14) atom. The N(13)-N(14) bond length is 1.27 Å. In the tenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Cu(3), one N(13), and one N(15) atom. In the eleventh N site, N(17) is bonded in a water-like geometry to one N(16) and one N(18) atom. In the twelfth N site, N(19) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(20), and one N(18) atom. There are eighteen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(11,12) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(26) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(27) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(28) is bonded in a distorted single-bond geometry to one C(17) atom. In the eighth H site, H(29) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(31) is bonded in a distorted single-bond geometry to one C(18) atom. In the tenth H site, H(34,41) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(35,40) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(36,42) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(38) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(32) is bonded in a 2-coordinate geometry to one C(18) and one C(19) atom. In the fifteenth H site, H(33) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(37) is bonded in a single-bond geometry to one C(22) atom. In the seventeenth H site, H(39) is bonded in a single-bond geometry to one C(22) atom. In the eighteenth H site, H(30) is bonded in a single-bond geometry to one C(18) atom. There are three inequivalent S sites. In the first S site, S(2) is bonded in a water-like geometry to one C(4) and one C(5) atom. In the second S site, S(3) is bonded in a water-like geometry to one C(15) and one C(16) atom. In the third S site, S(4) is bonded in a water-like geometry to one C(19) and one C(20) atom. In each Cu2C12H21(N4S)3 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal non-coplanar geometry to one N(10), one N(11), and one N(3) atom. The Cu(1)-N(10) bond length is 2.06 Å. The Cu(1)-N(11) bond length is 1.96 Å. The Cu(1)-N(3) bond length is 1.96 Å. In the second Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one N(20), one N(21), and one N(24) atom. The Cu(4)-N(20) bond length is 1.95 Å. The Cu(4)-N(21) bond length is 1.99 Å. The Cu(4)-N(24) bond length is 2.05 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(20), and one S(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(20) bond length is 1.32 Å. The C(1)-S(1) bond length is 1.71 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one H(1), one H(2), and one S(1) atom. The C(2)-H(1) bond length is 0.99 Å. The C(2)-H(2) bond length is 0.99 Å. The C(2)-S(1) bond length is 1.80 Å. In the third C site, C(6) is bonded in a tetrahedral geometry to one N(1), one H(7), one H(8), and one H(9) atom. The C(6)-N(1) bond length is 1.44 Å. The C(6)-H(7) bond length is 0.98 Å. The C(6)-H(8) bond length is 0.98 Å. The C(6)-H(9) bond length is 0.98 Å. In the fourth C site, C(8) is bonded in a distorted trigonal planar geometry to one N(21), one N(8), and one S(5) atom. The C(8)-N(21) bond length is 1.31 Å. The C(8)-N(8) bond length is 1.38 Å. The C(8)-S(5) bond length is 1.71 Å. In the fifth C site, C(9) is bonded in a distorted water-like geometry to one H(13), one H(14), and one S(5) atom. The C(9)-H(13) bond length is 0.99 Å. The C(9)-H(14) bond length is 0.99 Å. The C(9)-S(5) bond length is 1.73 Å. In the sixth C site, C(10) is bonded in a distorted water-like geometry to one H(15), one H(16), and one S(5) atom. The C(10)-H(15) bond length is 0.99 Å. The C(10)-H(16) bond length is 0.99 Å. The C(10)-S(5) bond length is 1.61 Å. In the seventh C site, C(11) is bonded in a water-like geometry to one H(17) and one H(18) atom. The C(11)-H(17) bond length is 0.99 Å. The C(11)-H(18) bond length is 0.99 Å. In the eighth C site, C(12) is bonded in a distorted water-like geometry to one H(19), one H(20), and one S(6) atom. The C(12)-H(19) bond length is 0.99 Å. The C(12)-H(20) bond length is 0.99 Å. The C(12)-S(6) bond length is 1.78 Å. In the ninth C site, C(13) is bonded in a 2-coordinate geometry to one H(18), one H(21), one H(22), and one S(6) atom. The C(13)-H(18) bond length is 1.31 Å. The C(13)-H(21) bond length is 0.99 Å. The C(13)-H(22) bond length is 0.99 Å. The C(13)-S(6) bond length is 1.80 Å. In the tenth C site, C(14) is bonded in a tetrahedral geometry to one N(8), one H(23), one H(24), and one H(25) atom. The C(14)-N(8) bond length is 1.43 Å. The C(14)-H(23) bond length is 0.98 Å. The C(14)-H(24) bond length is 0.98 Å. The C(14)-H(25) bond length is 0.98 Å. In the eleventh C site, C(23) is bonded in a distorted trigonal planar geometry to one N(11), one N(22), and one S(6) atom. The C(23)-N(11) bond length is 1.33 Å. The C(23)-N(22) bond length is 1.31 Å. The C(23)-S(6) bond length is 1.74 Å. In the twelfth C site, C(24) is bonded in a tetrahedral geometry to one N(22); one H(34,41); one H(35,40); and one H(36,42) atom. The C(24)-N(22) bond length is 1.47 Å. The C(24)-H(34,41) bond length is 0.98 Å. The C(24)-H(35,40) bond length is 0.98 Å. The C(24)-H(36,42) bond length is 0.98 Å. There are twelve inequivalent N sites. In the first N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(1), one N(21), and one N(9) atom. The N(10)-N(21) bond length is 1.36 Å. The N(10)-N(9) bond length is 1.29 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(1) bond length is 1.33 Å. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one N(2), and one N(20) atom. The N(3)-N(20) bond length is 1.35 Å. In the fourth N site, N(9) is bonded in a water-like geometry to one N(10) and one N(8) atom. The N(9)-N(8) bond length is 1.32 Å. In the fifth N site, N(11) is bonded in a 3-coordinate geometry to one Cu(1), one C(23), and one N(24) atom. The N(11)-N(24) bond length is 1.37 Å. In the sixth N site, N(8) is bonded in a 2-coordinate geometry to one C(14), one C(8), and one N(9) atom. In the seventh N site, N(1) is bonded in a distorted bent 120 degrees geometry to one C(1), one C(6), and one N(2) atom. In the eighth N site, N(20) is bonded in a distorted trigonal planar geometry to one Cu(4), one C(1), and one N(3) atom. In the ninth N site, N(21) is bonded in a distorted trigonal planar geometry to one Cu(4), one C(8), and one N(10) atom. In the tenth N site, N(22) is bonded in a 2-coordinate geometry to one C(23), one C(24), and one N(23) atom. The N(22)-N(23) bond length is 1.32 Å. In the eleventh N site, N(24) is bonded in a distorted trigonal planar geometry to one Cu(4), one N(11), and one N(23) atom. The N(24)-N(23) bond length is 1.28 Å. In the twelfth N site, N(23) is bonded in a water-like geometry to one N(22) and one N(24) atom. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(15) is bonded in a distorted single-bond geometry to one C(10) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(18) is bonded in a distorted single-bond geometry to one C(11) and one C(13) atom. In the twelfth H site, H(19) is bonded in a distorted single-bond geometry to one C(12) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(13) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(13) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(14) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(14) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(14) atom. In the nineteenth H site, H(34,41) is bonded in a single-bond geometry to one C(21) atom. In the twentieth H site, H(35,40) is bonded in a single-bond geometry to one C(21) atom. In the twenty-first H site, H(36,42) is bonded in a single-bond geometry to one C(21) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(2) atom. In the second S site, S(5) is bonded in a 3-coordinate geometry to one C(10), one C(8), and one C(9) atom. In the third S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one C(13), and one C(23) atom. Linkers: 8 CN1N=N[N]C1=S.[CH2].[CH2]CCSc1nnnn1C ,8 C1CC1.CN1N=N[N]C1=S.CN1N=N[N]C1=S.[CH2] ,4 CN1N=N[N]C1=S.[CH2]CCCCSc1nnnn1C ,6 CN1N=N[N]C1=S.CN1N=N[N]C1=S.[CH2]CCC[CH2] ,2 CN1N=N[N]C1=S.[CH2]CCSc1nnnn1C.[CH2][CH2] ,18 Cn1nnnc1SCCCSc1nnnn1C ,1 CN1N=N[N]C1=S.[CH2]CSc1nnnn1C.[CH2]C[CH2] ,2 C1CC1.CN1N=N[N]C1=S.CN1N=N[N]C1=S.[CH2][CH2] ,1 [CH2]CCSc1nnnn1C.[CH2]Sc1nnnn1C ,3 CN1N=N[N]C1=S.CN1N=N[N]C1=S.[CH2]C[CH2].[CH2][CH2] ,1 C1CC1.CN1N=N[N]C1=S.[CH2]Sc1nnnn1C. Metal clusters: 18 N1=N[Cu]2=NN=[Cu]1/N=N\[Cu]1=NN=[Cu](N=N1)/N=N\2. The MOF has largest included sphere 11.99 A, density 0.83 g/cm3, surface area 4272.19 m2/g, accessible volume 0.81 cm3/g