Table 1. Crystal data and structure refinement for 96SRC064. Identification code 96SRC064 Empirical formula C26 H38 Cd I4 N6 O4 Formula weight 1118.62 Temperature 150(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P2(1)/c Unit cell dimensions a = 16.249(5) A b = 10.8064(10) A c = 21.254(5) A beta = 105.93(2) deg. Volume 3589(2) A^3 Z 4 Density (calculated) 2.070 Mg/m^3 Absorption coefficient 4.087 mm^-1 F(000) 2112 Crystal size 0.07 x 0.14 x 0.14 mm Theta range for data collection 1.99 to 24.96 deg. Index ranges -16<=h<=17, -10<=k<=12, -24<=l<=23 Reflections collected 14367 Independent reflections 5457 [R(int) = 0.1004] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 5446 / 6 / 380 Goodness-of-fit on F^2 0.541 Final R indices [I>2sigma(I)] R1 = 0.0334, wR2 = 0.0644 R indices (all data) R1 = 0.0891, wR2 = 0.0909 Largest diff. peak and hole 1.198 and -0.750 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 96SRC064.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Cd(1) 7471(1) 2680(1) 4700(1) 23(1) I(1) 7838(1) 656(1) 4008(1) 33(1) I(2) 8961(1) 4014(1) 5206(1) 38(1) I(3) 6833(1) 1725(1) 5693(1) 24(1) I(4) 6314(1) 4196(1) 3824(1) 46(1) O(1) 6273(4) -2289(5) 5426(3) 25(2) O(2) 5945(4) -2826(5) 7509(3) 28(2) O(3) 10203(5) 1207(5) 6752(4) 47(2) O(4) 7743(4) -809(5) 6915(3) 30(2) N(1) 4730(5) 1146(6) 6267(4) 19(2) N(2) 6291(5) -2793(6) 5974(4) 18(2) N(3) 6153(5) -3034(6) 6968(4) 25(2) N(4) 8840(6) -1991(6) 4954(4) 25(2) N(5) 9559(5) 878(6) 6946(4) 27(2) N(6) 8388(5) -58(6) 7016(3) 21(2) C(1) 4283(7) 2367(6) 6179(4) 40(3) C(2) 4554(6) 355(8) 5749(4) 24(2) C(3) 4972(6) -769(7) 5810(4) 22(2) C(4) 5547(6) -1115(7) 6398(4) 14(2) C(5) 5678(6) -281(8) 6918(4) 24(2) C(6) 5257(6) 830(7) 6844(4) 20(2) C(7) 5993(6) -2288(8) 6442(4) 16(2) C(8) 6586(6) -4116(7) 6139(4) 17(2) C(9) 5870(6) -4903(7) 5735(4) 28(3) C(10) 7374(6) -4378(8) 5956(5) 30(3) C(11) 6681(6) -4149(7) 6901(4) 19(2) C(12) 7576(6) -3895(7) 7320(5) 32(3) C(13) 6302(6) -5286(7) 7128(4) 30(3) C(14) 8772(6) -2647(8) 4313(4) 35(3) C(15) 9581(7) -1424(7) 5281(5) 26(2) C(16) 9648(6) -760(7) 5830(4) 23(2) C(17) 8916(6) -645(7) 6058(4) 21(2) C(18) 8173(6) -1228(7) 5719(4) 23(2) C(19) 8139(7) -1865(7) 5151(5) 27(3) C(20) 8953(6) 13(8) 6656(4) 16(2) C(21) 9367(6) 1496(7) 7513(4) 27(3) C(22) 10163(6) 1554(8) 8066(5) 39(3) C(23) 9078(7) 2852(8) 7287(6) 55(4) C(24) 8622(6) 721(8) 7626(4) 19(2) C(25) 7823(6) 1458(8) 7673(4) 34(3) C(26) 8893(7) -170(8) 8205(4) 45(3) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 96SRC064. _____________________________________________________________ Cd(1)-I(2) 2.7682(12)Cd(1)-I(4) 2.7855(11) Cd(1)-I(1) 2.7894(9) Cd(1)-I(3) 2.7931(11) O(1)-N(2) 1.278(8) O(2)-N(3) 1.303(8) O(3)-N(5) 1.278(9) O(4)-N(6) 1.296(8) N(1)-C(6) 1.333(10) N(1)-C(2) 1.362(10) N(1)-C(1) 1.492(9) N(2)-C(7) 1.336(10) N(2)-C(8) 1.518(10) N(3)-C(7) 1.344(10) N(3)-C(11) 1.509(10) N(4)-C(19) 1.325(11) N(4)-C(15) 1.360(11) N(4)-C(14) 1.512(10) N(5)-C(20) 1.375(10) N(5)-C(21) 1.483(11) N(6)-C(20) 1.349(10) N(6)-C(24) 1.505(10) C(2)-C(3) 1.379(10) C(3)-C(4) 1.392(11) C(4)-C(5) 1.395(11) C(4)-C(7) 1.450(11) C(5)-C(6) 1.369(11) C(8)-C(10) 1.464(11) C(8)-C(9) 1.506(11) C(8)-C(11) 1.583(12) C(11)-C(12) 1.507(12) C(11)-C(13) 1.513(10) C(15)-C(16) 1.349(11) C(16)-C(17) 1.408(12) C(17)-C(18) 1.377(12) C(17)-C(20) 1.442(11) C(18)-C(19) 1.377(11) C(21)-C(22) 1.491(12) C(21)-C(24) 1.545(12) C(21)-C(23) 1.572(11) C(24)-C(26) 1.529(11) C(24)-C(25) 1.549(12) I(2)-Cd(1)-I(4) 108.11(3) I(2)-Cd(1)-I(1) 108.81(3) I(4)-Cd(1)-I(1) 108.15(3) I(2)-Cd(1)-I(3) 111.43(4) I(4)-Cd(1)-I(3) 113.57(4) I(1)-Cd(1)-I(3) 106.63(3) C(6)-N(1)-C(2) 121.5(7) C(6)-N(1)-C(1) 120.7(7) C(2)-N(1)-C(1) 117.8(7) O(1)-N(2)-C(7) 125.5(7) O(1)-N(2)-C(8) 122.6(7) C(7)-N(2)-C(8) 111.7(7) O(2)-N(3)-C(7) 126.3(7) O(2)-N(3)-C(11) 120.8(7) C(7)-N(3)-C(11) 112.7(7) C(19)-N(4)-C(15) 120.7(8) C(19)-N(4)-C(14) 118.4(9) C(15)-N(4)-C(14) 120.4(9) O(3)-N(5)-C(20) 126.3(7) O(3)-N(5)-C(21) 120.8(7) C(20)-N(5)-C(21) 112.8(8) O(4)-N(6)-C(20) 126.0(7) O(4)-N(6)-C(24) 119.6(7) C(20)-N(6)-C(24) 114.1(7) N(1)-C(2)-C(3) 119.3(8) C(2)-C(3)-C(4) 120.8(8) C(5)-C(4)-C(3) 117.2(8) C(5)-C(4)-C(7) 123.3(8) C(3)-C(4)-C(7) 119.5(8) C(6)-C(5)-C(4) 120.9(9) N(1)-C(6)-C(5) 120.3(8) N(3)-C(7)-N(2) 110.3(7) N(3)-C(7)-C(4) 123.8(8) N(2)-C(7)-C(4) 125.9(8) C(10)-C(8)-C(9) 109.5(7) C(10)-C(8)-N(2) 111.4(7) C(9)-C(8)-N(2) 104.7(7) C(10)-C(8)-C(11) 114.9(8) C(9)-C(8)-C(11) 114.4(7) N(2)-C(8)-C(11) 101.2(6) N(3)-C(11)-C(12) 106.3(7) N(3)-C(11)-C(13) 109.0(7) C(12)-C(11)-C(13) 111.7(7) N(3)-C(11)-C(8) 100.4(6) C(12)-C(11)-C(8) 114.1(7) C(13)-C(11)-C(8) 114.3(7) C(16)-C(15)-N(4) 122.1(9) C(15)-C(16)-C(17) 118.0(9) C(18)-C(17)-C(16) 118.8(8) C(18)-C(17)-C(20) 120.3(9) C(16)-C(17)-C(20) 120.8(9) C(19)-C(18)-C(17) 120.4(10) N(4)-C(19)-C(18) 119.8(10) N(6)-C(20)-N(5) 107.3(8) N(6)-C(20)-C(17) 127.0(8) N(5)-C(20)-C(17) 125.7(8) N(5)-C(21)-C(22) 109.1(8) N(5)-C(21)-C(24) 103.3(7) C(22)-C(21)-C(24) 116.6(8) N(5)-C(21)-C(23) 106.5(7) C(22)-C(21)-C(23) 108.8(7) C(24)-C(21)-C(23) 111.8(8) N(6)-C(24)-C(26) 106.9(7) N(6)-C(24)-C(21) 101.1(7) C(26)-C(24)-C(21) 113.7(8) N(6)-C(24)-C(25) 109.0(7) C(26)-C(24)-C(25) 109.5(7) C(21)-C(24)-C(25) 116.0(7) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 96SRC064. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ Cd(1) 26(1) 23(1) 18(1) 2(1) 5(1) 4(1) I(1) 48(1) 30(1) 20(1) -2(1) 6(1) 12(1) I(2) 26(1) 33(1) 56(1) -9(1) 15(1) -3(1) I(3) 30(1) 23(1) 19(1) 2(1) 6(1) 0(1) I(4) 50(1) 64(1) 28(1) 22(1) 17(1) 37(1) O(1) 34(5) 31(4) 8(3) 3(3) 4(3) 5(3) O(2) 39(5) 36(4) 12(4) 3(3) 9(4) -1(3) O(3) 38(5) 50(5) 62(5) -26(4) 28(5) -25(4) O(4) 37(5) 29(4) 27(4) -2(3) 17(4) -13(3) N(1) 21(5) 24(5) 14(5) 3(4) 7(4) 6(4) N(2) 15(5) 26(5) 12(4) -3(4) 1(4) 2(3) N(3) 22(5) 30(5) 27(5) -5(4) 11(4) -7(4) N(4) 39(6) 18(5) 18(5) 2(4) 7(5) 11(4) N(5) 25(6) 30(5) 33(5) -12(4) 19(5) -6(4) N(6) 23(5) 14(4) 20(5) 4(4) 0(4) 4(4) C(1) 95(10) 2(5) 21(6) 1(4) 14(6) 10(5) C(2) 28(7) 35(6) 7(5) 8(5) 3(5) 7(5) C(3) 34(7) 24(6) 7(5) -4(4) 4(5) -1(5) C(4) 14(6) 20(5) 9(5) 7(4) 2(5) -3(4) C(5) 29(7) 35(6) 8(5) 5(5) 4(5) 3(5) C(6) 33(7) 22(6) 6(5) -1(4) 5(5) -1(5) C(7) 12(6) 22(5) 12(5) 11(5) 1(5) 0(4) C(8) 18(6) 12(5) 25(6) 11(4) 12(5) 4(4) C(9) 34(7) 33(6) 18(6) -11(5) 6(5) -9(5) C(10) 24(7) 29(6) 38(7) 1(5) 13(6) 4(5) C(11) 15(6) 19(5) 20(5) -5(4) -1(5) 5(4) C(12) 38(8) 19(6) 35(7) 0(5) 1(6) -1(5) C(13) 34(7) 38(6) 18(6) 11(5) 8(5) -9(5) C(14) 51(8) 43(6) 9(5) -10(5) 4(6) 17(5) C(15) 26(7) 29(6) 22(6) 5(5) 7(6) 6(5) C(16) 26(7) 21(5) 27(6) 2(5) 19(5) -1(4) C(17) 37(7) 1(5) 22(6) 2(4) 4(5) 5(4) C(18) 20(7) 33(6) 15(6) 4(5) 1(5) 4(5) C(19) 35(8) 19(6) 30(6) -4(5) 11(6) 3(5) C(20) 9(6) 28(6) 14(5) 0(4) 8(5) -7(4) C(21) 36(7) 20(6) 17(6) -4(4) -6(5) 0(5) C(22) 35(8) 41(6) 31(7) -4(5) -9(6) -3(5) C(23) 57(9) 36(7) 84(10) 16(6) 43(8) -3(6) C(24) 14(6) 34(6) 10(5) 1(5) 6(5) 0(4) C(25) 38(8) 46(6) 18(6) -18(5) 5(6) -13(5) C(26) 66(9) 44(7) 22(6) 3(5) 9(6) -10(6) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 96SRC064. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1A) 3809(23) 2333(18) 6367(25) 59 H(1B) 4077(32) 2551(25) 5721(4) 59 H(1C) 4675(12) 3000(10) 6393(24) 59 H(2) 4157(6) 569(8) 5358(4) 28 H(3) 4867(6) -1302(7) 5453(4) 26 H(5) 6057(6) -482(8) 7319(4) 29 H(6) 5339(6) 1366(7) 7198(4) 25 H(9A) 6019(15) -5761(8) 5807(19) 43 H(9B) 5779(21) -4710(32) 5280(4) 43 H(9C) 5356(10) -4740(34) 5860(17) 43 H(10A) 7543(19) -5220(16) 6064(23) 44 H(10B) 7820(10) -3833(32) 6190(18) 44 H(10C) 7276(10) -4253(44) 5494(6) 44 H(12A) 7929(10) -4607(19) 7320(20) 49 H(12B) 7561(7) -3720(45) 7760(7) 49 H(12C) 7808(13) -3196(30) 7149(15) 49 H(13A) 6355(31) -5219(24) 7588(7) 45 H(13B) 6602(24) -6009(9) 7049(25) 45 H(13C) 5708(11) -5353(29) 6893(19) 45 H(14A) 9336(6) -2812(44) 4272(12) 53 H(14B) 8468(31) -2132(23) 3957(4) 53 H(14C) 8470(30) -3412(25) 4304(12) 53 H(15) 10057(7) -1496(7) 5120(5) 31 H(16) 10163(6) -389(7) 6052(4) 27 H(18) 7692(6) -1192(7) 5875(4) 28 H(19) 7625(7) -2206(7) 4907(5) 33 H(22A) 10029(8) 1862(47) 8450(8) 59 H(22B) 10568(14) 2097(40) 7952(11) 59 H(22C) 10406(20) 741(12) 8151(18) 59 H(23A) 8905(44) 3270(23) 7629(15) 82 H(23B) 8606(30) 2823(8) 6899(21) 82 H(23C) 9547(15) 3289(22) 7196(34) 82 H(25A) 7987(9) 2059(34) 8017(17) 52 H(25B) 7411(16) 900(10) 7765(26) 52 H(25C) 7574(20) 1872(40) 7265(10) 52 H(26A) 9089(38) 295(8) 8604(5) 67 H(26B) 9347(27) -691(39) 8151(16) 67 H(26C) 8414(12) -672(40) 8225(18) 67 ________________________________________________________________