Table 1. Crystal data and structure refinement for 96SRC261. Identification code 96SRC261 Empirical formula C17 H10 S5 Formula weight 374.55 Temperature 150(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P2(1)/n Unit cell dimensions a = 14.645(2) A b = 5.8392(7) A c = 19.602(2) A beta = 99.978(7) deg. Volume 1650.9(3) A^3 Z 4 Density (calculated) 1.507 Mg/m^3 Absorption coefficient 0.693 mm^-1 F(000) 768 Crystal size 0.11 x 0.11 x 0.35 mm Theta range for data collection 1.90 to 25.05 deg. Index ranges -16<=h<=14, -6<=k<=5, -22<=l<=23 Reflections collected 5864 Independent reflections 2345 [R(int) = 0.0637] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 2345 / 0 / 199 Goodness-of-fit on F^2 0.859 Final R indices [I>2sigma(I)] R1 = 0.0424, wR2 = 0.0882 R indices (all data) R1 = 0.0715, wR2 = 0.0922 Largest diff. peak and hole 0.538 and -0.304 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 96SRC261.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ S(1) 1568(1) -5351(2) 5154(1) 35(1) S(2) 2004(1) -1541(2) 6157(1) 28(1) S(3) 3173(1) -2188(2) 5123(1) 28(1) S(4) 3092(1) 2346(2) 6875(1) 27(1) S(5) 4479(1) 1565(2) 5620(1) 32(1) C(1) 2207(3) -3152(7) 5458(2) 25(1) C(2) 2937(3) 367(7) 6196(2) 22(1) C(3) 3480(3) 43(8) 5710(2) 24(1) C(4) 4321(4) 2876(12) 6967(3) 82(2) C(5) 4731(4) 3264(12) 6407(3) 89(3) C(6) 4572(3) 4401(8) 7590(2) 28(1) C(7) 5207(3) 3581(8) 8142(3) 34(1) C(8) 5441(3) 4899(11) 8738(3) 48(2) C(9) 5029(4) 6994(9) 8781(3) 43(2) C(10) 4395(3) 7779(8) 8242(3) 36(1) C(11) 4174(3) 6533(8) 7646(2) 29(1) C(12) 5761(3) 3778(9) 6481(2) 32(1) C(13) 6425(4) 2208(9) 6765(2) 41(1) C(14) 7350(4) 2657(11) 6794(2) 50(2) C(15) 7623(4) 4630(12) 6538(3) 52(2) C(16) 6980(5) 6229(10) 6261(3) 52(2) C(17) 6039(4) 5795(9) 6233(2) 40(1) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 96SRC261. _____________________________________________________________ S(1)-C(1) 1.639(4) S(2)-C(1) 1.730(4) S(2)-C(2) 1.754(4) S(3)-C(3) 1.744(4) S(3)-C(1) 1.753(4) S(4)-C(2) 1.747(4) S(4)-C(4) 1.804(5) S(5)-C(3) 1.747(4) S(5)-C(5) 1.818(5) C(2)-C(3) 1.356(6) C(4)-C(5) 1.357(7) C(4)-C(6) 1.505(6) C(5)-C(12) 1.521(7) C(6)-C(7) 1.385(6) C(6)-C(11) 1.387(6) C(7)-C(8) 1.391(7) C(8)-C(9) 1.373(7) C(9)-C(10) 1.360(6) C(10)-C(11) 1.366(6) C(12)-C(17) 1.363(7) C(12)-C(13) 1.381(7) C(13)-C(14) 1.372(7) C(14)-C(15) 1.345(7) C(15)-C(16) 1.370(8) C(16)-C(17) 1.393(7) C(1)-S(2)-C(2) 98.1(2) C(3)-S(3)-C(1) 97.2(2) C(2)-S(4)-C(4) 100.7(2) C(3)-S(5)-C(5) 104.1(2) S(1)-C(1)-S(2) 123.2(3) S(1)-C(1)-S(3) 124.3(3) S(2)-C(1)-S(3) 112.5(2) C(3)-C(2)-S(4) 127.8(3) C(3)-C(2)-S(2) 115.3(3) S(4)-C(2)-S(2) 116.8(2) C(2)-C(3)-S(3) 116.9(3) C(2)-C(3)-S(5) 127.1(3) S(3)-C(3)-S(5) 116.0(2) C(5)-C(4)-C(6) 118.5(5) C(5)-C(4)-S(4) 121.4(5) C(6)-C(4)-S(4) 106.4(3) C(4)-C(5)-C(12) 121.8(5) C(4)-C(5)-S(5) 122.8(4) C(12)-C(5)-S(5) 103.9(3) C(7)-C(6)-C(11) 118.8(4) C(7)-C(6)-C(4) 117.8(5) C(11)-C(6)-C(4) 123.3(5) C(6)-C(7)-C(8) 120.0(4) C(9)-C(8)-C(7) 119.8(5) C(10)-C(9)-C(8) 120.1(5) C(9)-C(10)-C(11) 120.9(5) C(10)-C(11)-C(6) 120.4(4) C(17)-C(12)-C(13) 119.0(5) C(17)-C(12)-C(5) 119.3(5) C(13)-C(12)-C(5) 121.6(5) C(14)-C(13)-C(12) 120.7(5) C(15)-C(14)-C(13) 120.3(5) C(14)-C(15)-C(16) 120.2(6) C(15)-C(16)-C(17) 119.9(5) C(12)-C(17)-C(16) 119.8(5) _____________________________________________________________ Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 96SRC261. 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 _______________________________________________________________________ S(1) 39(1) 37(1) 29(1) -1(1) 5(1) -11(1) S(2) 23(1) 36(1) 27(1) -4(1) 8(1) -4(1) S(3) 28(1) 35(1) 23(1) -6(1) 8(1) -3(1) S(4) 19(1) 38(1) 26(1) -10(1) 9(1) -1(1) S(5) 29(1) 47(1) 24(1) -11(1) 13(1) -12(1) C(1) 27(3) 24(3) 24(2) 4(2) 5(2) 1(2) C(2) 16(3) 29(3) 21(2) -3(2) 4(2) -1(2) C(3) 17(3) 34(3) 19(2) -2(2) 1(2) 0(2) C(4) 24(3) 167(7) 65(4) -86(4) 32(3) -53(4) C(5) 44(4) 195(8) 33(3) -62(4) 26(3) -75(4) C(6) 16(3) 47(4) 25(2) -10(3) 13(2) -4(2) C(7) 25(3) 26(3) 54(3) 0(3) 19(3) 1(2) C(8) 17(3) 90(5) 34(3) 18(3) -2(2) 3(3) C(9) 29(3) 68(5) 36(3) -27(3) 14(3) -11(3) C(10) 30(3) 24(3) 58(3) -9(3) 20(3) -4(2) C(11) 19(3) 43(3) 25(3) 11(3) 9(2) 1(2) C(12) 28(3) 51(4) 19(2) -12(3) 10(2) -7(3) C(13) 63(4) 38(4) 26(3) -3(3) 23(3) -12(3) C(14) 48(4) 73(5) 27(3) -10(3) 1(3) 17(3) C(15) 32(4) 82(5) 45(3) -40(4) 16(3) -22(4) C(16) 83(5) 35(4) 51(4) -21(3) 45(4) -32(3) C(17) 59(4) 37(4) 27(3) 5(3) 18(3) 18(3) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 96SRC261. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(7) 5477(3) 2150(8) 8115(3) 41 H(8) 5876(3) 4363(11) 9106(3) 57 H(9) 5183(4) 7876(9) 9179(3) 52 H(10) 4108(3) 9184(8) 8279(3) 43 H(11) 3754(3) 7117(8) 7277(2) 34 H(13) 6242(4) 832(9) 6939(2) 49 H(14) 7790(4) 1592(11) 6991(2) 60 H(15) 8251(4) 4909(12) 6550(3) 62 H(16) 7172(5) 7604(10) 6092(3) 63 H(17) 5601(4) 6879(9) 6046(2) 48 ________________________________________________________________