Table 1. Crystal data and structure refinement for 96SRC309. Identification code 96SRC309 Empirical formula C25 H18 Fe2 S5 Formula weight 590.39 Temperature 150(2) K Wavelength 0.71069 A Crystal system P-1 Space group Triclinic Unit cell dimensions a = 9.939(2) A alpha = 66.46(2) deg. b = 11.4042(10) A beta = 66.861(10) deg. c = 12.063(9) A gamma = 74.49(2) deg. Volume 1142.7(9) A^3 Z 2 Density (calculated) 1.716 Mg/m^3 Absorption coefficient 1.740 mm^-1 F(000) 600 Crystal size 0.2 x 0.11 x 0.11 mm Theta range for data collection 1.95 to 24.94 deg. Index ranges -11<=h<=11, -12<=k<=12, -13<=l<=14 Reflections collected 4562 Independent reflections 3115 [R(int) = 0.0460] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 3114 / 0 / 289 Goodness-of-fit on F^2 0.998 Final R indices [I>2sigma(I)] R1 = 0.0352, wR2 = 0.0827 R indices (all data) R1 = 0.0408, wR2 = 0.0851 Largest diff. peak and hole 1.195 and -0.862 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 96SRC309.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 3760(1) 7627(1) 6416(1) 15(1) Fe(2) 7683(1) 8342(1) 9513(1) 13(1) S(1) 11310(1) 4384(1) 11591(1) 16(1) S(2) 14203(1) 5197(1) 11549(1) 27(1) S(3) 9513(1) 5937(1) 13365(1) 18(1) S(4) 12111(1) 6659(1) 13343(1) 21(1) S(5) 9113(1) 7720(1) 14752(1) 30(1) C(1) 4593(9) 7841(6) 4529(4) 68(2) C(2) 3061(8) 8058(5) 4919(6) 63(2) C(3) 2531(5) 6936(5) 5857(5) 43(1) C(4) 3735(5) 6026(4) 6052(4) 31(1) C(5) 5023(5) 6582(6) 5240(5) 45(1) C(6) 4829(4) 8664(4) 6774(3) 16(1) C(7) 3368(4) 9287(4) 6830(4) 18(1) C(8) 2380(4) 8411(4) 7793(4) 18(1) C(9) 3215(4) 7252(4) 8335(3) 15(1) C(10) 4745(4) 7411(4) 7709(3) 15(1) C(11) 8137(4) 9842(4) 7815(3) 20(1) C(12) 8524(4) 8651(4) 7585(3) 16(1) C(13) 7216(4) 8029(4) 8143(3) 16(1) C(14) 6048(4) 8867(4) 8729(3) 17(1) C(15) 6613(4) 9975(4) 8516(4) 20(1) C(16) 6788(4) 7526(4) 11464(3) 20(1) C(17) 7509(4) 8585(4) 11167(3) 23(1) C(18) 9005(4) 8318(4) 10464(4) 22(1) C(19) 9214(4) 7110(4) 10312(3) 19(1) C(20) 7834(4) 6605(4) 10940(3) 17(1) C(21) 12896(4) 3245(4) 11809(4) 18(1) C(22) 14012(4) 3539(4) 11953(4) 24(1) C(23) 11214(4) 5380(3) 12424(3) 14(1) C(24) 12411(4) 5723(4) 12410(3) 16(1) C(25) 10178(4) 6832(4) 13862(3) 19(1) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 96SRC309. _____________________________________________________________ Fe(1)-C(2) 2.021(5) Fe(1)-C(1) 2.027(5) Fe(1)-C(6) 2.038(4) Fe(1)-C(3) 2.039(4) Fe(1)-C(5) 2.040(4) Fe(1)-C(9) 2.045(4) Fe(1)-C(8) 2.045(4) Fe(1)-C(7) 2.048(4) Fe(1)-C(4) 2.050(4) Fe(1)-C(10) 2.054(4) Fe(2)-C(14) 2.032(3) Fe(2)-C(19) 2.036(4) Fe(2)-C(18) 2.045(4) Fe(2)-C(15) 2.050(4) Fe(2)-C(12) 2.051(4) Fe(2)-C(11) 2.053(4) Fe(2)-C(20) 2.057(4) Fe(2)-C(17) 2.057(4) Fe(2)-C(13) 2.059(4) Fe(2)-C(16) 2.059(4) S(1)-C(23) 1.757(4) S(1)-C(21) 1.789(3) S(2)-C(24) 1.755(3) S(2)-C(22) 1.798(4) S(3)-C(25) 1.733(4) S(3)-C(23) 1.745(3) S(4)-C(24) 1.738(4) S(4)-C(25) 1.753(4) S(5)-C(25) 1.643(4) C(1)-C(2) 1.389(8) C(1)-C(5) 1.398(8) C(2)-C(3) 1.390(7) C(3)-C(4) 1.388(6) C(4)-C(5) 1.398(6) C(6)-C(10) 1.422(5) C(6)-C(7) 1.424(5) C(7)-C(8) 1.419(5) C(8)-C(9) 1.418(5) C(9)-C(10) 1.432(5) C(10)-C(22)#1 1.481(5) C(11)-C(15) 1.417(5) C(11)-C(12) 1.418(5) C(12)-C(13) 1.439(5) C(13)-C(14) 1.436(5) C(13)-C(21)#1 1.464(5) C(14)-C(15) 1.408(5) C(16)-C(20) 1.419(5) C(16)-C(17) 1.420(5) C(17)-C(18) 1.412(5) C(18)-C(19) 1.413(5) C(19)-C(20) 1.430(5) C(21)-C(22) 1.330(5) C(21)-C(13)#1 1.464(5) C(22)-C(10)#1 1.481(5) C(23)-C(24) 1.340(5) C(2)-Fe(1)-C(1) 40.2(2) C(2)-Fe(1)-C(6) 130.2(2) C(1)-Fe(1)-C(6) 108.7(2) C(2)-Fe(1)-C(3) 40.0(2) C(1)-Fe(1)-C(3) 67.2(2) C(6)-Fe(1)-C(3) 168.7(2) C(2)-Fe(1)-C(5) 67.6(2) C(1)-Fe(1)-C(5) 40.2(2) C(6)-Fe(1)-C(5) 117.0(2) C(3)-Fe(1)-C(5) 67.3(2) C(2)-Fe(1)-C(9) 147.7(2) C(1)-Fe(1)-C(9) 171.5(3) C(6)-Fe(1)-C(9) 68.6(2) C(3)-Fe(1)-C(9) 116.9(2) C(5)-Fe(1)-C(9) 132.9(2) C(2)-Fe(1)-C(8) 115.1(2) C(1)-Fe(1)-C(8) 146.9(3) C(6)-Fe(1)-C(8) 68.35(14) C(3)-Fe(1)-C(8) 108.9(2) C(5)-Fe(1)-C(8) 171.1(2) C(9)-Fe(1)-C(8) 40.59(14)C(2)-Fe(1)-C(7) 107.3(2) C(1)-Fe(1)-C(7) 115.2(2) C(6)-Fe(1)-C(7) 40.79(14) C(3)-Fe(1)-C(7) 130.2(2) C(5)-Fe(1)-C(7) 148.0(2) C(9)-Fe(1)-C(7) 68.5(2) C(8)-Fe(1)-C(7) 40.6(2) C(2)-Fe(1)-C(4) 67.0(2) C(1)-Fe(1)-C(4) 67.0(2) C(6)-Fe(1)-C(4) 149.8(2) C(3)-Fe(1)-C(4) 39.7(2) C(5)-Fe(1)-C(4) 40.0(2) C(9)-Fe(1)-C(4) 110.9(2) C(8)-Fe(1)-C(4) 132.2(2) C(7)-Fe(1)-C(4) 169.2(2) C(2)-Fe(1)-C(10) 169.7(2) C(1)-Fe(1)-C(10) 132.0(2) C(6)-Fe(1)-C(10) 40.68(14)C(3)-Fe(1)-C(10) 149.7(2) C(5)-Fe(1)-C(10) 110.5(2) C(9)-Fe(1)-C(10) 40.91(14) C(8)-Fe(1)-C(10) 68.42(14)C(7)-Fe(1)-C(10) 68.57(14) C(4)-Fe(1)-C(10) 118.6(2) C(14)-Fe(2)-C(19) 156.4(2) C(14)-Fe(2)-C(18) 161.9(2) C(19)-Fe(2)-C(18) 40.5(2) C(14)-Fe(2)-C(15) 40.4(2) C(19)-Fe(2)-C(15) 161.9(2) C(18)-Fe(2)-C(15) 124.9(2) C(14)-Fe(2)-C(12) 68.62(14) C(19)-Fe(2)-C(12) 107.7(2) C(18)-Fe(2)-C(12) 120.0(2) C(15)-Fe(2)-C(12) 68.2(2) C(14)-Fe(2)-C(11) 68.0(2) C(19)-Fe(2)-C(11) 125.2(2) C(18)-Fe(2)-C(11) 107.3(2) C(15)-Fe(2)-C(11) 40.4(2) C(12)-Fe(2)-C(11) 40.4(2) C(14)-Fe(2)-C(20) 121.2(2) C(19)-Fe(2)-C(20) 40.9(2) C(18)-Fe(2)-C(20) 68.3(2) C(15)-Fe(2)-C(20) 155.6(2) C(12)-Fe(2)-C(20) 126.2(2) C(11)-Fe(2)-C(20) 162.94(14) C(14)-Fe(2)-C(17) 125.5(2) C(19)-Fe(2)-C(17) 68.1(2) C(18)-Fe(2)-C(17) 40.3(2) C(15)-Fe(2)-C(17) 107.5(2) C(12)-Fe(2)-C(17) 154.4(2) C(11)-Fe(2)-C(17) 119.9(2) C(20)-Fe(2)-C(17) 68.2(2) C(14)-Fe(2)-C(13) 41.09(13) C(19)-Fe(2)-C(13) 120.71(14)C(18)-Fe(2)-C(13) 155.3(2) C(15)-Fe(2)-C(13) 68.6(2) C(12)-Fe(2)-C(13) 40.98(14) C(11)-Fe(2)-C(13) 68.5(2) C(20)-Fe(2)-C(13) 108.2(2) C(17)-Fe(2)-C(13) 163.2(2) C(14)-Fe(2)-C(16) 108.6(2) C(19)-Fe(2)-C(16) 68.1(2) C(18)-Fe(2)-C(16) 67.7(2) C(15)-Fe(2)-C(16) 120.8(2) C(12)-Fe(2)-C(16) 163.7(2) C(11)-Fe(2)-C(16) 155.0(2) C(20)-Fe(2)-C(16) 40.34(14) C(17)-Fe(2)-C(16) 40.4(2) C(13)-Fe(2)-C(16) 126.4(2) C(23)-S(1)-C(21) 101.7(2) C(24)-S(2)-C(22) 99.2(2) C(25)-S(3)-C(23) 97.1(2) C(24)-S(4)-C(25) 96.7(2) C(2)-C(1)-C(5) 108.3(4) C(2)-C(1)-Fe(1) 69.7(3) C(5)-C(1)-Fe(1) 70.4(3) C(1)-C(2)-C(3) 108.1(5) C(1)-C(2)-Fe(1) 70.2(3) C(3)-C(2)-Fe(1) 70.7(3) C(4)-C(3)-C(2) 107.9(5) C(4)-C(3)-Fe(1) 70.6(2) C(2)-C(3)-Fe(1) 69.3(3) C(3)-C(4)-C(5) 108.5(4) C(3)-C(4)-Fe(1) 69.7(2) C(5)-C(4)-Fe(1) 69.6(3) C(4)-C(5)-C(1) 107.2(5) C(4)-C(5)-Fe(1) 70.4(2) C(1)-C(5)-Fe(1) 69.4(3) C(10)-C(6)-C(7) 108.6(3) C(10)-C(6)-Fe(1) 70.3(2) C(7)-C(6)-Fe(1) 70.0(2) C(8)-C(7)-C(6) 107.5(3) C(8)-C(7)-Fe(1) 69.6(2) C(6)-C(7)-Fe(1) 69.2(2) C(9)-C(8)-C(7) 108.6(3) C(9)-C(8)-Fe(1) 69.7(2) C(7)-C(8)-Fe(1) 69.8(2) C(8)-C(9)-C(10) 107.8(3) C(8)-C(9)-Fe(1) 69.7(2) C(10)-C(9)-Fe(1) 69.9(2) C(6)-C(10)-C(9) 107.4(3) C(6)-C(10)-C(22)#1 127.1(3) C(9)-C(10)-C(22)#1 125.4(3) C(6)-C(10)-Fe(1) 69.1(2) C(9)-C(10)-Fe(1) 69.2(2) C(22)#1-C(10)-Fe(1) 129.8(3) C(15)-C(11)-C(12) 108.5(3) C(15)-C(11)-Fe(2) 69.7(2) C(12)-C(11)-Fe(2) 69.7(2) C(11)-C(12)-C(13) 108.1(3) C(11)-C(12)-Fe(2) 69.8(2) C(13)-C(12)-Fe(2) 69.8(2) C(14)-C(13)-C(12) 106.4(3) C(14)-C(13)-C(21)#1 126.2(3) C(12)-C(13)-C(21)#1 127.2(3) C(14)-C(13)-Fe(2) 68.5(2) C(12)-C(13)-Fe(2) 69.2(2) C(21)#1-C(13)-Fe(2) 123.9(3) C(15)-C(14)-C(13) 108.9(3) C(15)-C(14)-Fe(2) 70.5(2) C(13)-C(14)-Fe(2) 70.5(2) C(14)-C(15)-C(11) 108.0(3) C(14)-C(15)-Fe(2) 69.1(2) C(11)-C(15)-Fe(2) 69.9(2) C(20)-C(16)-C(17) 108.6(3) C(20)-C(16)-Fe(2) 69.7(2) C(17)-C(16)-Fe(2) 69.7(2) C(18)-C(17)-C(16) 107.7(3) C(18)-C(17)-Fe(2) 69.4(2) C(16)-C(17)-Fe(2) 69.9(2) C(17)-C(18)-C(19) 108.4(3) C(17)-C(18)-Fe(2) 70.3(2) C(19)-C(18)-Fe(2) 69.4(2) C(18)-C(19)-C(20) 108.2(3) C(18)-C(19)-Fe(2) 70.1(2) C(20)-C(19)-Fe(2) 70.3(2) C(16)-C(20)-C(19) 107.1(3) C(16)-C(20)-Fe(2) 69.9(2) C(19)-C(20)-Fe(2) 68.8(2) C(22)-C(21)-C(13)#1 125.0(3) C(22)-C(21)-S(1) 122.7(3) C(13)#1-C(21)-S(1) 112.3(2) C(21)-C(22)-C(10)#1 124.3(4) C(21)-C(22)-S(2) 120.2(3) C(10)#1-C(22)-S(2) 115.1(3) C(24)-C(23)-S(3) 116.5(3) C(24)-C(23)-S(1) 123.1(3) S(3)-C(23)-S(1) 120.4(2) C(23)-C(24)-S(4) 116.8(3) C(23)-C(24)-S(2) 121.9(3) S(4)-C(24)-S(2) 121.3(2) S(5)-C(25)-S(3) 123.6(2) S(5)-C(25)-S(4) 123.7(2) S(3)-C(25)-S(4) 112.6(2) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x+2,-y+1,-z+2 Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 96SRC309. 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 _______________________________________________________________________ Fe(1) 19(1) 17(1) 12(1) -6(1) -4(1) -5(1) Fe(2) 14(1) 13(1) 12(1) -5(1) -7(1) 2(1) S(1) 16(1) 17(1) 21(1) -11(1) -12(1) 7(1) S(2) 14(1) 15(1) 44(1) -10(1) -1(1) -2(1) S(3) 14(1) 20(1) 21(1) -11(1) -5(1) 4(1) S(4) 23(1) 19(1) 24(1) -10(1) -10(1) -1(1) S(5) 34(1) 31(1) 27(1) -20(1) -9(1) 8(1) C(1) 134(6) 68(5) 9(3) -13(3) 18(4) -83(5) C(2) 138(6) 34(3) 50(4) -18(3) -72(4) 6(4) C(3) 36(3) 68(4) 52(3) -44(3) -16(3) -9(3) C(4) 60(3) 21(3) 17(2) -8(2) -11(2) -14(2) C(5) 32(3) 75(4) 46(3) -51(3) 3(3) -13(3) C(6) 14(2) 18(2) 18(2) -8(2) -5(2) -3(2) C(7) 24(2) 16(2) 19(2) -8(2) -15(2) 4(2) C(8) 12(2) 25(2) 16(2) -9(2) -5(2) 4(2) C(9) 14(2) 20(2) 10(2) -4(2) -1(2) -5(2) C(10) 10(2) 15(2) 20(2) -8(2) -4(2) 1(2) C(11) 27(2) 18(2) 14(2) -1(2) -9(2) -2(2) C(12) 16(2) 19(2) 10(2) -3(2) -4(2) 0(2) C(13) 19(2) 17(2) 16(2) -8(2) -13(2) 7(2) C(14) 13(2) 22(2) 18(2) -9(2) -9(2) 6(2) C(15) 27(2) 14(2) 23(2) -10(2) -16(2) 10(2) C(16) 19(2) 28(2) 10(2) -6(2) -3(2) -2(2) C(17) 37(2) 22(2) 14(2) -10(2) -15(2) 7(2) C(18) 26(2) 27(3) 20(2) -6(2) -13(2) -7(2) C(19) 18(2) 24(2) 14(2) -5(2) -10(2) 5(2) C(20) 23(2) 16(2) 10(2) -1(2) -6(2) -3(2) C(21) 20(2) 17(2) 20(2) -9(2) -14(2) 8(2) C(22) 20(2) 14(2) 38(3) -7(2) -12(2) 0(2) C(23) 14(2) 11(2) 12(2) -5(2) -4(2) 6(2) C(24) 17(2) 13(2) 14(2) -3(2) -4(2) 0(2) C(25) 22(2) 16(2) 13(2) -3(2) -4(2) -1(2) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 96SRC309. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 5224(9) 8432(6) 3904(4) 82 H(2) 2489(8) 8822(5) 4605(6) 75 H(3) 1543(5) 6816(5) 6280(5) 51 H(4) 3692(5) 5188(4) 6626(4) 37 H(5) 5986(5) 6188(6) 5182(5) 53 H(6) 5693(4) 9016(4) 6219(3) 19 H(7) 3109(4) 10118(4) 6327(4) 21 H(8) 1356(4) 8570(4) 8030(4) 22 H(9) 2836(4) 6520(4) 8981(3) 18 H(11) 8777(4) 10437(4) 7551(3) 24 H(12) 9460(4) 8327(4) 7149(3) 19 H(14) 5076(4) 8705(4) 9177(3) 21 H(15) 6078(4) 10671(4) 8787(4) 24 H(16) 5796(4) 7450(4) 11924(3) 24 H(17) 7075(4) 9322(4) 11395(3) 28 H(18) 9730(4) 8848(4) 10155(4) 27 H(19) 10096(4) 6712(4) 9878(3) 23 H(20) 7655(4) 5820(4) 10995(3) 21 ________________________________________________________________