Table 1. Crystal data and structure refinement for 97src009. Identification code 97src009 Empirical formula C24 H18 Fe Formula weight 362.23 Temperature 293(2) K Wavelength 0.71069 A Crystal system Orthorhombic Space group Pbca Unit cell dimensions a = 10.7966(8) A b = 17.6155(6) A c = 17.888(5) A Volume 3402.1(9) A^3 Z 8 Density (calculated) 1.414 Mg/m^3 Absorption coefficient 0.888 mm^-1 F(000) 1504 Crystal size 0.02 x 0.07 x 0.14 mm Theta range for data collection 2.28 to 24.98 deg. Index ranges -9<=h<=11, -19<=k<=19, -19<=l<=18 Reflections collected 12511 Independent reflections 2675 [R(int) = 0.0965] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 2668 / 0 / 226 Goodness-of-fit on F^2 0.562 Final R indices [I>2sigma(I)] R1 = 0.0330, wR2 = 0.0501 R indices (all data) R1 = 0.1210, wR2 = 0.0662 Largest diff. peak and hole 0.405 and -0.176 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 97src009.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 5255(1) 1338(1) 5875(1) 36(1) C(1) 7035(3) 1035(3) 5644(3) 54(2) C(2) 6621(3) 654(3) 6279(3) 57(1) C(3) 6287(3) 1206(3) 6817(2) 53(1) C(4) 6498(3) 1925(3) 6510(3) 48(1) C(5) 6962(3) 1814(3) 5776(3) 50(1) C(6) 3448(3) 1225(3) 6165(2) 41(1) C(7) 3805(3) 645(3) 5675(3) 50(1) C(8) 4197(3) 978(3) 5008(3) 45(1) C(9) 4077(3) 1767(3) 5081(2) 37(1) C(10) 3592(3) 1938(2) 5806(2) 28(1) C(11) 3134(3) 2682(2) 6094(2) 31(1) C(12) 1917(3) 2705(2) 6394(2) 29(1) C(13) 1055(3) 2089(2) 6328(2) 37(1) C(14) -102(3) 2138(2) 6618(2) 45(1) C(15) -499(3) 2792(3) 6995(2) 51(1) C(16) 273(3) 3391(2) 7058(2) 47(1) C(17) 1488(3) 3386(3) 6739(2) 40(1) C(18) 2229(3) 4021(2) 6771(2) 44(1) C(19) 3375(4) 4025(2) 6413(2) 37(1) C(20) 4097(4) 4711(2) 6393(2) 54(1) C(21) 5201(4) 4725(2) 6034(3) 67(2) C(22) 5672(3) 4064(3) 5695(3) 61(2) C(23) 5032(3) 3411(2) 5715(2) 46(1) C(24) 3848(3) 3359(2) 6074(2) 30(1) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 97src009. _____________________________________________________________ Fe(1)-C(7) 2.017(4) Fe(1)-C(6) 2.028(3) Fe(1)-C(8) 2.029(4) Fe(1)-C(5) 2.033(4) Fe(1)-C(3) 2.033(4) Fe(1)-C(2) 2.037(4) Fe(1)-C(1) 2.037(4) Fe(1)-C(4) 2.040(4) Fe(1)-C(9) 2.051(4) Fe(1)-C(10) 2.088(3) C(1)-C(2) 1.393(5) C(1)-C(5) 1.395(5) C(2)-C(3) 1.414(5) C(3)-C(4) 1.399(5) C(4)-C(5) 1.419(5) C(6)-C(7) 1.399(5) C(6)-C(10) 1.419(5) C(7)-C(8) 1.396(5) C(8)-C(9) 1.402(5) C(9)-C(10) 1.430(5) C(10)-C(11) 1.492(5) C(11)-C(12) 1.420(4) C(11)-C(24) 1.420(5) C(12)-C(17) 1.426(5) C(12)-C(13) 1.435(5) C(13)-C(14) 1.355(4) C(14)-C(15) 1.402(5) C(15)-C(16) 1.350(5) C(16)-C(17) 1.432(4) C(17)-C(18) 1.376(5) C(18)-C(19) 1.393(5) C(19)-C(24) 1.417(5) C(19)-C(20) 1.437(5) C(20)-C(21) 1.354(5) C(21)-C(22) 1.409(5) C(22)-C(23) 1.342(4) C(23)-C(24) 1.433(4) C(7)-Fe(1)-C(6) 40.47(14)C(7)-Fe(1)-C(8) 40.4(2) C(6)-Fe(1)-C(8) 67.8(2) C(7)-Fe(1)-C(5) 159.7(2) C(6)-Fe(1)-C(5) 159.2(2) C(8)-Fe(1)-C(5) 124.9(2) C(7)-Fe(1)-C(3) 120.2(2) C(6)-Fe(1)-C(3) 107.7(2) C(8)-Fe(1)-C(3) 155.1(2) C(5)-Fe(1)-C(3) 67.8(2) C(7)-Fe(1)-C(2) 105.5(2) C(6)-Fe(1)-C(2) 123.3(2) C(8)-Fe(1)-C(2) 119.7(2) C(5)-Fe(1)-C(2) 67.5(2) C(3)-Fe(1)-C(2) 40.7(2) C(7)-Fe(1)-C(1) 122.5(2) C(6)-Fe(1)-C(1) 159.0(2) C(8)-Fe(1)-C(1) 107.1(2) C(5)-Fe(1)-C(1) 40.10(14)C(3)-Fe(1)-C(1) 67.8(2) C(2)-Fe(1)-C(1) 40.0(2) C(7)-Fe(1)-C(4) 156.4(2) C(6)-Fe(1)-C(4) 122.7(2) C(8)-Fe(1)-C(4) 162.7(2) C(5)-Fe(1)-C(4) 40.8(2) C(3)-Fe(1)-C(4) 40.2(2) C(2)-Fe(1)-C(4) 68.0(2) C(1)-Fe(1)-C(4) 68.0(2) C(7)-Fe(1)-C(9) 67.6(2) C(6)-Fe(1)-C(9) 67.4(2) C(8)-Fe(1)-C(9) 40.20(13)C(5)-Fe(1)-C(9) 110.5(2) C(3)-Fe(1)-C(9) 162.9(2) C(2)-Fe(1)-C(9) 155.9(2) C(1)-Fe(1)-C(9) 122.7(2) C(4)-Fe(1)-C(9) 127.3(2) C(7)-Fe(1)-C(10) 68.17(14)C(6)-Fe(1)-C(10) 40.31(13) C(8)-Fe(1)-C(10) 68.2(2) C(5)-Fe(1)-C(10) 124.4(2) C(3)-Fe(1)-C(10) 125.4(2) C(2)-Fe(1)-C(10) 160.7(2) C(1)-Fe(1)-C(10) 158.8(2) C(4)-Fe(1)-C(10) 110.0(2) C(9)-Fe(1)-C(10) 40.41(13)C(2)-C(1)-C(5) 108.4(5) C(2)-C(1)-Fe(1) 70.0(2) C(5)-C(1)-Fe(1) 69.8(2) C(1)-C(2)-C(3) 107.9(4) C(1)-C(2)-Fe(1) 70.0(3) C(3)-C(2)-Fe(1) 69.5(2) C(4)-C(3)-C(2) 108.3(4) C(4)-C(3)-Fe(1) 70.2(2) C(2)-C(3)-Fe(1) 69.8(2) C(3)-C(4)-C(5) 107.2(4) C(3)-C(4)-Fe(1) 69.7(2) C(5)-C(4)-Fe(1) 69.4(2) C(1)-C(5)-C(4) 108.2(5) C(1)-C(5)-Fe(1) 70.1(2) C(4)-C(5)-Fe(1) 69.9(2) C(7)-C(6)-C(10) 109.4(3) C(7)-C(6)-Fe(1) 69.3(2) C(10)-C(6)-Fe(1) 72.1(2) C(8)-C(7)-C(6) 108.2(4) C(8)-C(7)-Fe(1) 70.3(2) C(6)-C(7)-Fe(1) 70.2(2) C(7)-C(8)-C(9) 108.0(4) C(7)-C(8)-Fe(1) 69.4(2) C(9)-C(8)-Fe(1) 70.8(3) C(8)-C(9)-C(10) 109.1(4) C(8)-C(9)-Fe(1) 69.0(3) C(10)-C(9)-Fe(1) 71.2(2) C(6)-C(10)-C(9) 105.3(4) C(6)-C(10)-C(11) 125.8(4) C(9)-C(10)-C(11) 128.2(4) C(6)-C(10)-Fe(1) 67.6(2) C(9)-C(10)-Fe(1) 68.4(2) C(11)-C(10)-Fe(1) 135.2(3) C(12)-C(11)-C(24) 119.2(4) C(12)-C(11)-C(10) 117.5(3) C(24)-C(11)-C(10) 123.3(3) C(11)-C(12)-C(17) 119.2(4) C(11)-C(12)-C(13) 123.2(4) C(17)-C(12)-C(13) 117.5(3) C(14)-C(13)-C(12) 121.2(4) C(13)-C(14)-C(15) 121.2(4) C(16)-C(15)-C(14) 119.7(4) C(15)-C(16)-C(17) 121.8(4) C(18)-C(17)-C(12) 120.9(4) C(18)-C(17)-C(16) 120.7(4) C(12)-C(17)-C(16) 118.4(4) C(17)-C(18)-C(19) 120.1(4) C(18)-C(19)-C(24) 120.8(4) C(18)-C(19)-C(20) 119.9(4) C(24)-C(19)-C(20) 119.3(4) C(21)-C(20)-C(19) 120.4(4) C(20)-C(21)-C(22) 120.4(4) C(23)-C(22)-C(21) 120.8(4) C(22)-C(23)-C(24) 121.7(4) C(19)-C(24)-C(11) 119.3(3) C(19)-C(24)-C(23) 117.4(3) C(11)-C(24)-C(23) 123.3(4) _____________________________________________________________ Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 97src009. 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) 28(1) 39(1) 41(1) -2(1) 1(1) 3(1) C(1) 29(3) 85(5) 48(4) -19(3) -1(2) 16(3) C(2) 49(3) 51(4) 71(4) -5(4) -14(3) 20(3) C(3) 46(3) 71(4) 41(3) 5(3) -8(2) 13(3) C(4) 29(3) 60(4) 56(4) -14(3) -10(2) 2(2) C(5) 21(2) 58(4) 71(4) 0(4) 2(2) 0(2) C(6) 33(2) 43(3) 48(3) 10(3) 6(2) 3(2) C(7) 27(2) 36(3) 86(4) -6(3) -1(3) 1(2) C(8) 38(3) 46(4) 50(4) -19(3) 4(2) 5(2) C(9) 29(2) 48(4) 36(3) 1(3) -6(2) 8(2) C(10) 19(2) 34(3) 32(3) 3(3) 2(2) 2(2) C(11) 28(2) 34(3) 30(3) 7(2) -1(2) 5(2) C(12) 24(2) 34(3) 28(3) 5(2) -1(2) 5(2) C(13) 23(2) 48(3) 41(3) 8(2) -1(2) 8(2) C(14) 36(3) 50(3) 49(3) 10(3) -4(2) -3(2) C(15) 32(3) 82(4) 40(3) 3(3) 7(2) 8(3) C(16) 43(3) 60(4) 39(3) -5(2) 9(2) 17(3) C(17) 31(3) 56(4) 33(3) 3(3) -3(2) 12(2) C(18) 48(3) 34(3) 51(3) -5(3) -3(2) 10(2) C(19) 42(3) 28(3) 41(3) 8(2) -9(2) 3(2) C(20) 51(3) 38(4) 73(4) -3(3) -3(3) 8(3) C(21) 61(3) 36(3) 105(5) 9(3) 1(3) -14(3) C(22) 49(3) 41(3) 93(5) 5(3) 15(3) -7(3) C(23) 44(3) 34(3) 61(3) 5(2) 3(2) -3(2) C(24) 26(2) 29(3) 34(3) 1(2) -1(2) 5(2) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 97src009. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 7312(3) 808(3) 5205(3) 65 H(2) 6574(3) 131(3) 6339(3) 68 H(3) 5980(3) 1107(3) 7293(2) 63 H(4) 6359(3) 2389(3) 6744(3) 58 H(5) 7181(3) 2195(3) 5441(3) 60 H(6) 3161(3) 1154(3) 6650(2) 50 H(7) 3785(3) 128(3) 5777(3) 60 H(8) 4486(3) 722(3) 4588(3) 53 H(9) 4281(3) 2123(3) 4717(2) 45 H(13) 1295(3) 1647(2) 6082(2) 44 H(14) -643(3) 1730(2) 6565(2) 54 H(15) -1290(3) 2812(3) 7200(2) 62 H(16) 7(3) 3820(2) 7317(2) 57 H(18) 1964(3) 4448(2) 7032(2) 53 H(20) 3804(4) 5146(2) 6627(2) 65 H(21) 5651(4) 5175(2) 6011(3) 81 H(22) 6435(3) 4079(3) 5455(3) 73 H(23) 5365(3) 2981(2) 5490(2) 56 ________________________________________________________________