Table 1. Crystal data and structure refinement for 94SRC207. Identification code 94SRC207 Empirical formula C21 H24 I2 O S3 W Formula weight 826.23 Temperature 120(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P21/c Unit cell dimensions a = 8.458(2) A b = 13.494(12) A c = 22.03(3) A beta = 99.48(8) deg. Volume 2480(4) A^3 Z 4 Density (calculated) 2.213 Mg/m^3 Absorption coefficient 7.412 mm^-1 F(000) 1544 Crystal size 0.2 x 0.1 x 0.1 mm Theta range for data collection 2.44 to 22.76 deg. Index ranges -6<=h<=8, -10<=k<=14, -23<=l<=22 Reflections collected 6633 Independent reflections 2830 [R(int) = 0.0670] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 2828 / 0 / 249 Goodness-of-fit on F^2 0.790 Final R indices [I>2sigma(I)] R1 = 0.0349, wR2 = 0.0684 R indices (all data) R1 = 0.0602, wR2 = 0.0743 Largest diff. peak and hole 1.208 and -0.742 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 94src207. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ I(1) -61(1) -44(1) 2562(1) 23(1) I(2) 2389(1) -41(1) 1188(1) 26(1) W(1) 531(1) 1371(1) 1666(1) 17(1) S(1) -1667(3) 2332(2) 1994(1) 23(1) S(2) -1794(3) 636(2) 897(1) 23(1) S(3) -5883(3) 2302(2) -699(2) 42(1) O(1) 3381(7) 1787(5) 2719(3) 32(2) C(1) 2296(10) 1642(7) 2320(5) 21(3) C(2) 3687(10) 3719(8) 1983(5) 25(3) C(3) 5069(10) 4334(8) 2004(5) 27(3) C(4) 5669(11) 4460(8) 1476(6) 38(4) C(5) 5027(10) 4003(8) 942(5) 30(3) C(6) 3666(10) 3435(7) 924(5) 27(3) C(7) 2982(11) 3267(7) 1451(5) 22(3) C(8) 1654(10) 2590(7) 1404(5) 20(2) C(9) 410(10) 2376(7) 980(5) 20(2) C(10) -503(10) 2843(8) 427(5) 16(3) C(11) -834(10) 3862(8) 440(5) 22(3) C(12) -1672(11) 4297(9) -59(5) 32(3) C(13) -2245(11) 3809(8) -572(5) 27(3) C(14) -1869(11) 2810(9) -623(5) 36(4) C(15) -1060(10) 2331(8) -109(4) 20(3) C(16) -1840(10) 2376(9) 2800(4) 30(3) C(17) -3472(10) 1627(7) 1711(5) 22(3) C(18) -3507(10) 1397(9) 1022(4) 25(3) C(19) -2399(11) -609(8) 1096(5) 26(3) C(20) -3363(11) -1102(8) 540(5) 34(4) C(21) -7642(12) 3020(9) -902(6) 52(4) ________________________________________________________________ Table 3. Selected bond lengths [A] and angles [deg] for 1. _____________________________________________________________ _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Bond lengths [A] and angles [deg] for 94src207. _____________________________________________________________ I(1)-W(1) 2.848(2) I(2)-W(1) 2.785(2) W(1)-C(1) 1.931(10) W(1)-C(9) 2.021(10) W(1)-C(8) 2.031(10) W(1)-S(1) 2.470(3) W(1)-S(2) 2.574(3) S(1)-C(16) 1.808(10) S(1)-C(17) 1.819(9) S(2)-C(18) 1.832(10) S(2)-C(19) 1.831(10) S(3)-C(21) 1.770(11) S(3)-C(20)#1 1.795(10) S(3)-C(20) 5.584(11) O(1)-C(1) 1.177(11) C(2)-C(7) 1.367(14) C(2)-C(3) 1.428(13) C(3)-C(4) 1.35(2) C(4)-C(5) 1.36(2) C(5)-C(6) 1.378(13) C(6)-C(7) 1.398(14) C(7)-C(8) 1.438(13) C(8)-C(9) 1.319(12) C(9)-C(10) 1.472(13) C(10)-C(15) 1.381(13) C(10)-C(11) 1.405(14) C(11)-C(12) 1.341(13) C(12)-C(13) 1.328(14) C(13)-C(14) 1.39(2) C(14)-C(15) 1.384(14) C(17)-C(18) 1.545(13) C(19)-C(20) 1.508(13) C(20)-S(3)#1 1.795(10) C(1)-W(1)-C(9) 111.6(4) C(1)-W(1)-C(8) 73.7(4) C(9)-W(1)-C(8) 38.0(3) C(1)-W(1)-S(1) 102.1(3) C(9)-W(1)-S(1) 85.3(3) C(8)-W(1)-S(1) 93.9(3) C(1)-W(1)-S(2) 167.7(3) C(9)-W(1)-S(2) 80.0(3) C(8)-W(1)-S(2) 117.8(3) S(1)-W(1)-S(2) 82.19(10) C(1)-W(1)-I(2) 89.8(3) C(9)-W(1)-I(2) 97.9(3) C(8)-W(1)-I(2) 97.3(3) S(1)-W(1)-I(2) 165.58(6) S(2)-W(1)-I(2) 84.54(8) C(1)-W(1)-I(1) 79.2(3) C(9)-W(1)-I(1) 167.1(2) C(8)-W(1)-I(1) 152.2(3) S(1)-W(1)-I(1) 85.59(9) S(2)-W(1)-I(1) 89.73(9) I(2)-W(1)-I(1) 88.74(7) C(16)-S(1)-C(17) 98.9(5) C(16)-S(1)-W(1) 119.4(3) C(17)-S(1)-W(1) 104.8(3) C(18)-S(2)-C(19) 102.7(5) C(18)-S(2)-W(1) 102.9(3) C(19)-S(2)-W(1) 114.2(3) C(21)-S(3)-C(20)#1 103.4(5) C(21)-S(3)-C(20) 144.2(4) C(20)#1-S(3)-C(20) 44.1(4) O(1)-C(1)-W(1) 178.6(9) C(7)-C(2)-C(3) 121.7(10) C(4)-C(3)-C(2) 117.8(10) C(3)-C(4)-C(5) 122.2(10) C(4)-C(5)-C(6) 119.2(11) C(5)-C(6)-C(7) 121.7(10) C(2)-C(7)-C(6) 117.2(9) C(2)-C(7)-C(8) 124.8(10) C(6)-C(7)-C(8) 117.8(10) C(9)-C(8)-C(7) 135.5(10) C(9)-C(8)-W(1) 70.6(6) C(7)-C(8)-W(1) 152.9(7) C(8)-C(9)-C(10) 137.8(10) C(8)-C(9)-W(1) 71.4(6) C(10)-C(9)-W(1) 149.5(7) C(15)-C(10)-C(11) 117.8(9) C(15)-C(10)-C(9) 123.5(9) C(11)-C(10)-C(9) 118.7(9) C(12)-C(11)-C(10) 119.4(10) C(13)-C(12)-C(11) 123.4(11) C(12)-C(13)-C(14) 119.5(10) C(15)-C(14)-C(13) 118.2(11) C(14)-C(15)-C(10) 121.3(10) C(18)-C(17)-S(1) 108.7(6) C(17)-C(18)-S(2) 111.8(6) C(20)-C(19)-S(2) 110.3(7) C(19)-C(20)-S(3)#1 113.7(7) C(19)-C(20)-S(3) 98.3(6) S(3)#1-C(20)-S(3) 135.9(4) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x-1,-y,-z Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 94src207. 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 _______________________________________________________________________ I(1) 22(1) 23(1) 22(1) 7(1) 3(1) 0(1) I(2) 27(1) 26(1) 27(1) -3(1) 9(1) 1(1) W(1) 16(1) 17(1) 17(1) 2(1) 1(1) -2(1) S(1) 20(1) 23(2) 25(2) 0(1) 2(1) 5(1) S(2) 21(1) 23(2) 23(2) -1(1) 2(1) -5(1) S(3) 42(2) 41(2) 44(2) -5(2) 7(2) -16(2) O(1) 26(4) 33(5) 37(5) 2(4) 5(4) -7(3) C(1) 6(5) 29(8) 32(7) 20(6) 12(5) 6(5) C(2) 19(5) 32(7) 26(7) 9(6) 12(5) 8(6) C(3) 15(6) 16(7) 46(9) -4(6) -7(6) -2(5) C(4) 3(5) 34(8) 73(11) 22(7) -6(6) -7(5) C(5) 11(6) 34(8) 43(8) 15(6) 0(6) 1(5) C(6) 25(6) 12(7) 43(8) 3(6) 6(6) 9(5) C(7) 19(6) 6(6) 38(8) 1(6) 1(6) 5(5) C(8) 30(4) 10(5) 19(5) -6(4) -1(3) 6(4) C(9) 30(4) 10(5) 19(5) -6(4) -1(3) 6(4) C(10) 13(5) 22(7) 15(7) -1(5) 6(5) -9(5) C(11) 29(6) 20(8) 18(7) 0(5) 8(5) -1(5) C(12) 22(6) 44(9) 31(8) -4(7) 6(6) 3(6) C(13) 30(6) 21(8) 27(8) 14(6) -1(5) 8(5) C(14) 34(6) 42(9) 29(8) 9(7) -3(6) -26(6) C(15) 42(6) 8(6) 10(7) 4(5) 4(5) 1(5) C(16) 28(6) 45(9) 17(7) -8(6) 6(5) 2(6) C(17) 12(5) 16(7) 41(8) -2(5) 15(5) -4(5) C(18) 16(5) 43(8) 15(7) 2(6) -4(5) -12(6) C(19) 23(6) 35(8) 18(7) 3(6) -1(5) -5(5) C(20) 34(6) 24(8) 39(8) 14(6) -14(6) -15(5) C(21) 56(8) 41(9) 57(10) 1(7) 4(7) -9(7) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 94src207. ________________________________________________________________ x y z U(iso) ________________________________________________________________ H(2) 3255(10) 3623(8) 2340(5) 30 H(3) 5540(10) 4638(8) 2368(5) 33 H(4) 6551(11) 4873(8) 1479(6) 46 H(5) 5501(10) 4073(8) 592(5) 36 H(6) 3191(10) 3156(7) 553(5) 32 H(11) -476(10) 4232(8) 792(5) 26 H(12) -1862(11) 4975(9) -45(5) 39 H(13) -2892(11) 4131(8) -894(5) 32 H(14) -2155(11) 2474(9) -994(5) 43 H(15) -887(10) 1652(8) -124(4) 24 H(16A) -992(40) 2777(33) 3017(6) 45 H(16B) -1763(64) 1717(9) 2967(7) 45 H(16C) -2856(30) 2659(38) 2845(5) 45 H(17A) -3475(10) 1015(7) 1941(5) 27 H(17B) -4413(10) 2007(7) 1764(5) 27 H(18A) -3496(10) 2014(9) 796(4) 30 H(18B) -4493(10) 1051(9) 862(4) 30 H(19A) -1454(11) -1003(8) 1243(5) 31 H(19B) -3036(11) -568(8) 1423(5) 31 H(20A) -2696(11) -1169(8) 224(5) 41 H(20B) -4260(11) -678(8) 379(5) 41 H(21A) -7353(12) 3692(15) -976(34) 78 H(21B) -8257(45) 3004(45) -573(15) 78 H(21C) -8270(44) 2753(34) -1269(19) 78 ________________________________________________________________