Table 1. Crystal data and structure refinement for 1. Identification code s92 Empirical formula C38 H26 Fe Formula weight 538.44 Temperature 293(2) K Wavelength 0.71069 A Crystal system ? Space group ? Unit cell dimensions a = 27.788(4) A alpha = 90 deg. b = 10.768(7) A beta = 95.14(3) deg. c = 17.471(6) A gamma = 90 deg. Volume 5207(4) A^3 Z 8 Density (calculated) 1.374 Mg/m^3 Absorption coefficient 0.606 mm^-1 F(000) 2240 Crystal size ? x ? x ? mm Theta range for data collection 2.03 to 24.98 deg. Index ranges -31<=h<=27, -11<=k<=9, -18<=l<=19 Reflections collected 10327 Independent reflections 3954 [R(int) = 0.0669] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 3949 / 264 / 352 Goodness-of-fit on F^2 0.830 Final R indices [I>2sigma(I)] R1 = 0.0485, wR2 = 0.1031 R indices (all data) R1 = 0.0945, wR2 = 0.1432 Absolute structure parameter 10(10) Largest diff. peak and hole 0.915 and -0.244 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 1. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 1957(1) 7775(1) 1312(1) 41(1) C(1) 1477(2) 9005(3) 1725(3) 49(1) C(2) 1949(2) 9488(3) 1813(3) 56(1) C(3) 2119(2) 9558(3) 1075(3) 60(1) C(4) 1753(2) 9124(3) 540(3) 50(1) C(5) 1343(1) 8784(3) 930(2) 42(1) C(6) 863(1) 8410(4) 545(2) 50(1) C(7) 587(1) 7421(4) 822(3) 58(1) C(8) 715(2) 6739(4) 1503(3) 72(1) C(9) 449(2) 5801(5) 1746(3) 92(2) C(10) 15(2) 5451(6) 1318(5) 112(2) C(11) -126(2) 6054(6) 666(5) 103(2) C(12) 144(2) 7062(5) 371(4) 79(2) C(13) -9(2) 7689(6) -296(4) 88(2) C(14) 245(2) 8707(5) -549(3) 76(2) C(15) 69(2) 9386(7) -1217(4) 99(2) C(16) 304(3) 10410(7) -1434(4) 112(2) C(17) 715(2) 10836(5) -1011(3) 89(2) C(18) 895(2) 10203(4) -377(3) 71(1) C(19) 675(2) 9082(4) -113(3) 58(1) C(20) 2470(1) 6657(3) 1892(3) 45(1) C(21) 2569(2) 6807(3) 1125(3) 50(1) C(22) 2165(2) 6359(3) 656(2) 49(1) C(23) 1822(1) 5946(3) 1135(2) 41(1) C(24) 2000(1) 6104(3) 1915(2) 35(1) C(25) 1782(1) 5619(3) 2605(2) 36(1) C(26) 1572(1) 4419(3) 2582(2) 37(1) C(27) 1594(1) 3587(3) 1952(2) 47(1) C(28) 1375(2) 2449(3) 1941(3) 60(1) C(29) 1120(2) 2067(4) 2559(3) 69(1) C(30) 1107(2) 2794(4) 3177(3) 63(1) C(31) 1336(1) 3975(3) 3222(3) 44(1) C(32) 1342(1) 4677(4) 3889(2) 51(1) C(33) 1574(1) 5827(4) 3949(2) 49(1) C(34) 1611(2) 6513(4) 4657(3) 64(1) C(35) 1850(2) 7600(4) 4721(3) 73(2) C(36) 2051(2) 8105(4) 4086(3) 71(1) C(37) 2021(2) 7511(3) 3398(2) 53(1) C(38) 1790(1) 6322(3) 3300(2) 43(1) ________________________________________________________________ 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 1. _____________________________________________________________ Fe(1)-C(22) 2.023(4) Fe(1)-C(23) 2.023(4) Fe(1)-C(3) 2.024(4) Fe(1)-C(4) 2.029(4) Fe(1)-C(2) 2.043(4) Fe(1)-C(21) 2.045(4) Fe(1)-C(1) 2.056(4) Fe(1)-C(20) 2.061(4) Fe(1)-C(5) 2.082(4) Fe(1)-C(24) 2.083(3) C(1)-C(2) 1.408(5) C(1)-C(5) 1.426(5) C(2)-C(3) 1.414(6) C(3)-C(4) 1.397(5) C(4)-C(5) 1.429(5) C(5)-C(6) 1.493(5) C(6)-C(19) 1.417(6) C(6)-C(7) 1.424(5) C(7)-C(8) 1.415(6) C(7)-C(12) 1.453(6) C(8)-C(9) 1.343(6) C(9)-C(10) 1.411(7) C(10)-C(11) 1.339(8) C(11)-C(12) 1.440(7) C(12)-C(13) 1.381(7) C(13)-C(14) 1.398(7) C(14)-C(19) 1.416(6) C(14)-C(15) 1.428(7) C(15)-C(16) 1.353(8) C(16)-C(17) 1.381(7) C(17)-C(18) 1.356(6) C(18)-C(19) 1.446(6) C(20)-C(21) 1.400(5) C(20)-C(24) 1.439(5) C(21)-C(22) 1.414(5) C(22)-C(23) 1.396(5) C(23)-C(24) 1.419(5) C(24)-C(25) 1.491(5) C(25)-C(26) 1.417(5) C(25)-C(38) 1.430(5) C(26)-C(27) 1.425(5) C(26)-C(31) 1.428(5) C(27)-C(28) 1.368(5) C(28)-C(29) 1.406(6) C(29)-C(30) 1.337(6) C(30)-C(31) 1.422(5) C(31)-C(32) 1.388(5) C(32)-C(33) 1.397(5) C(33)-C(38) 1.433(5) C(33)-C(34) 1.437(5) C(34)-C(35) 1.346(6) C(35)-C(36) 1.396(6) C(36)-C(37) 1.358(5) C(37)-C(38) 1.434(5) C(22)-Fe(1)-C(23) 40.37(14) C(22)-Fe(1)-C(3) 121.2(2) C(23)-Fe(1)-C(3) 159.0(2) C(22)-Fe(1)-C(4) 103.8(2) C(23)-Fe(1)-C(4) 124.0(2) C(3)-Fe(1)-C(4) 40.3(2) C(22)-Fe(1)-C(2) 159.7(2) C(23)-Fe(1)-C(2) 159.4(2) C(3)-Fe(1)-C(2) 40.7(2) C(4)-Fe(1)-C(2) 67.9(2) C(22)-Fe(1)-C(21) 40.7(2) C(23)-Fe(1)-C(21) 68.0(2) C(3)-Fe(1)-C(21) 104.3(2) C(4)-Fe(1)-C(21) 116.4(2) C(2)-Fe(1)-C(21) 124.7(2) C(22)-Fe(1)-C(1) 155.7(2) C(23)-Fe(1)-C(1) 124.3(2) C(3)-Fe(1)-C(1) 67.9(2) C(4)-Fe(1)-C(1) 67.7(2) C(2)-Fe(1)-C(1) 40.18(14) C(21)-Fe(1)-C(1) 163.6(2) C(22)-Fe(1)-C(20) 67.6(2) C(23)-Fe(1)-C(20) 67.53(14) C(3)-Fe(1)-C(20) 119.8(2) C(4)-Fe(1)-C(20) 152.1(2) C(2)-Fe(1)-C(20) 110.5(2) C(21)-Fe(1)-C(20) 39.87(14) C(1)-Fe(1)-C(20) 130.2(2) C(22)-Fe(1)-C(5) 118.6(2) C(23)-Fe(1)-C(5) 108.9(2) C(3)-Fe(1)-C(5) 68.3(2) C(4)-Fe(1)-C(5) 40.65(14) C(2)-Fe(1)-C(5) 68.0(2) C(21)-Fe(1)-C(5) 152.1(2) C(1)-Fe(1)-C(5) 40.31(14) C(20)-Fe(1)-C(5) 166.8(2) C(22)-Fe(1)-C(24) 68.2(2) C(23)-Fe(1)-C(24) 40.40(14) C(3)-Fe(1)-C(24) 156.8(2) C(4)-Fe(1)-C(24) 162.8(2) C(2)-Fe(1)-C(24) 124.5(2) C(21)-Fe(1)-C(24) 68.2(2) C(1)-Fe(1)-C(24) 112.9(2) C(20)-Fe(1)-C(24) 40.62(13) C(5)-Fe(1)-C(24) 128.5(2) C(2)-C(1)-C(5) 109.1(4) C(2)-C(1)-Fe(1) 69.4(2) C(5)-C(1)-Fe(1) 70.9(2) C(1)-C(2)-C(3) 107.8(4) C(1)-C(2)-Fe(1) 70.4(2) C(3)-C(2)-Fe(1) 69.0(2) C(4)-C(3)-C(2) 108.0(4) C(4)-C(3)-Fe(1) 70.0(2) C(2)-C(3)-Fe(1) 70.3(2) C(3)-C(4)-C(5) 109.3(4) C(3)-C(4)-Fe(1) 69.7(2) C(5)-C(4)-Fe(1) 71.7(2) C(1)-C(5)-C(4) 105.7(4) C(1)-C(5)-C(6) 129.0(4) C(4)-C(5)-C(6) 125.0(4) C(1)-C(5)-Fe(1) 68.8(2) C(4)-C(5)-Fe(1) 67.7(2) C(6)-C(5)-Fe(1) 132.6(2) C(19)-C(6)-C(7) 119.2(4) C(19)-C(6)-C(5) 118.5(4) C(7)-C(6)-C(5) 122.3(4) C(8)-C(7)-C(6) 124.8(4) C(8)-C(7)-C(12) 117.1(5) C(6)-C(7)-C(12) 118.1(5) C(9)-C(8)-C(7) 123.5(5) C(8)-C(9)-C(10) 120.1(6) C(11)-C(10)-C(9) 119.5(6) C(10)-C(11)-C(12) 123.2(6) C(13)-C(12)-C(11) 122.7(6) C(13)-C(12)-C(7) 120.6(5) C(11)-C(12)-C(7) 116.7(6) C(12)-C(13)-C(14) 121.6(5) C(13)-C(14)-C(19) 118.7(5) C(13)-C(14)-C(15) 120.9(6) C(19)-C(14)-C(15) 120.4(6) C(16)-C(15)-C(14) 120.4(6) C(15)-C(16)-C(17) 121.2(6) C(18)-C(17)-C(16) 119.8(6) C(17)-C(18)-C(19) 123.0(5) C(14)-C(19)-C(6) 121.4(5) C(14)-C(19)-C(18) 115.2(5) C(6)-C(19)-C(18) 123.3(4) C(21)-C(20)-C(24) 109.3(4) C(21)-C(20)-Fe(1) 69.4(2) C(24)-C(20)-Fe(1) 70.5(2) C(20)-C(21)-C(22) 107.6(4) C(20)-C(21)-Fe(1) 70.7(2) C(22)-C(21)-Fe(1) 68.8(2) C(23)-C(22)-C(21) 108.0(4) C(23)-C(22)-Fe(1) 69.8(2) C(21)-C(22)-Fe(1) 70.5(2) C(22)-C(23)-C(24) 109.8(3) C(22)-C(23)-Fe(1) 69.8(2) C(24)-C(23)-Fe(1) 72.1(2) C(23)-C(24)-C(20) 105.2(3) C(23)-C(24)-C(25) 127.0(3) C(20)-C(24)-C(25) 127.2(4) C(23)-C(24)-Fe(1) 67.5(2) C(20)-C(24)-Fe(1) 68.9(2) C(25)-C(24)-Fe(1) 134.5(2) C(26)-C(25)-C(38) 118.8(3) C(26)-C(25)-C(24) 119.5(3) C(38)-C(25)-C(24) 121.6(3) C(25)-C(26)-C(27) 123.3(4) C(25)-C(26)-C(31) 120.0(3) C(27)-C(26)-C(31) 116.7(3) C(28)-C(27)-C(26) 121.6(4) C(27)-C(28)-C(29) 120.4(4) C(30)-C(29)-C(28) 120.1(4) C(29)-C(30)-C(31) 121.6(4) C(32)-C(31)-C(30) 120.3(4) C(32)-C(31)-C(26) 120.3(4) C(30)-C(31)-C(26) 119.4(4) C(31)-C(32)-C(33) 121.0(4) C(32)-C(33)-C(38) 119.7(4) C(32)-C(33)-C(34) 121.2(4) C(38)-C(33)-C(34) 119.2(4) C(35)-C(34)-C(33) 121.0(4) C(34)-C(35)-C(36) 120.2(5) C(37)-C(36)-C(35) 121.5(4) C(36)-C(37)-C(38) 121.2(4) C(25)-C(38)-C(33) 120.0(3) C(25)-C(38)-C(37) 123.1(4) C(33)-C(38)-C(37) 116.9(4) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 1. 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) 42(1) 32(1) 48(1) 2(1) -1(1) -1(1) C(1) 56(3) 36(2) 57(3) -2(2) 5(2) 4(2) C(2) 62(3) 38(3) 64(4) -3(2) -9(3) -3(2) C(3) 58(3) 30(2) 91(4) 8(2) -6(3) -7(2) C(4) 51(3) 42(2) 57(3) 6(2) 4(2) 4(2) C(5) 48(3) 34(2) 44(3) -5(2) 1(2) 4(2) C(6) 44(3) 52(3) 53(3) -11(2) 2(2) 10(2) C(7) 34(3) 64(3) 75(4) -12(2) 5(2) 6(2) C(8) 49(3) 73(3) 94(5) 0(3) 13(3) -6(2) C(9) 58(4) 97(4) 124(5) 14(3) 31(3) -22(3) C(10) 74(5) 104(5) 164(8) -7(5) 41(5) -32(4) C(11) 50(4) 106(5) 156(8) -30(4) 22(4) -21(3) C(12) 37(3) 87(4) 115(5) -34(3) 14(3) -2(3) C(13) 46(3) 124(5) 90(5) -39(4) -15(3) 19(3) C(14) 50(3) 112(5) 65(4) -30(3) -9(3) 26(3) C(15) 71(4) 153(6) 68(5) -23(4) -25(4) 42(4) C(16) 118(6) 143(6) 71(5) -7(4) -19(4) 70(5) C(17) 92(4) 98(4) 71(4) 5(3) -16(4) 44(3) C(18) 75(4) 75(3) 60(4) 1(3) -9(3) 31(3) C(19) 46(3) 64(3) 61(4) -13(3) -3(3) 21(2) C(20) 44(3) 37(2) 53(3) 4(2) -1(2) 2(2) C(21) 49(3) 45(3) 58(3) 11(2) 15(2) 2(2) C(22) 63(3) 43(3) 42(3) 7(2) 11(2) 5(2) C(23) 48(3) 34(2) 41(3) 1(2) 1(2) -2(2) C(24) 37(2) 27(2) 41(3) -3(2) 4(2) 0(2) C(25) 39(2) 34(2) 35(3) 5(2) 1(2) 4(2) C(26) 37(2) 31(2) 44(3) 4(2) 3(2) 0(2) C(27) 51(3) 33(2) 58(3) 10(2) 0(2) 0(2) C(28) 67(3) 45(3) 66(4) 4(2) -4(3) -5(2) C(29) 67(3) 54(3) 85(4) 6(3) 5(3) -21(2) C(30) 54(3) 62(3) 75(4) 23(3) 17(3) -5(2) C(31) 40(2) 41(3) 53(3) 11(2) 6(2) 1(2) C(32) 49(3) 61(3) 44(3) 16(2) 16(2) 9(2) C(33) 54(3) 52(3) 39(3) 5(2) 4(2) 15(2) C(34) 87(4) 66(3) 39(3) 3(2) 11(3) 18(3) C(35) 111(4) 65(3) 42(3) -10(3) -1(3) 20(3) C(36) 95(4) 58(3) 57(4) -10(3) -5(3) 1(2) C(37) 69(3) 48(3) 43(3) -6(2) 3(2) -6(2) C(38) 47(3) 44(3) 37(3) 5(2) 0(2) 9(2) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 1. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 1283(2) 8853(3) 2123(3) 59 H(2) 2119(2) 9720(3) 2273(3) 67 H(3) 2421(2) 9843(3) 964(3) 72 H(4) 1774(2) 9066(3) 13(3) 60 H(8) 999(2) 6952(4) 1797(3) 86 H(9) 550(2) 5382(5) 2197(3) 110 H(10) -171(2) 4806(6) 1487(5) 135 H(11) -412(2) 5810(6) 390(5) 124 H(13) -288(2) 7427(6) -585(4) 105 H(15) -210(2) 9123(7) -1506(4) 119 H(16) 187(3) 10835(7) -1876(4) 135 H(17) 867(2) 11554(5) -1159(3) 106 H(18) 1171(2) 10504(4) -100(3) 85 H(20) 2676(1) 6881(3) 2319(3) 54 H(21) 2849(2) 7141(3) 955(3) 60 H(22) 2133(2) 6343(3) 121(2) 59 H(23) 1521(1) 5616(3) 968(2) 49 H(27) 1762(1) 3824(3) 1538(2) 57 H(28) 1395(2) 1925(3) 1522(3) 72 H(29) 960(2) 1307(4) 2539(3) 83 H(30) 944(2) 2521(4) 3588(3) 76 H(32) 1188(1) 4376(4) 4303(2) 61 H(34) 1467(2) 6202(4) 5077(3) 77 H(35) 1882(2) 8016(4) 5189(3) 88 H(36) 2210(2) 8865(4) 4135(3) 85 H(37) 2151(2) 7881(3) 2982(2) 64 ________________________________________________________________