Table 1. Crystal data and structure refinement for 97SRC237. Identification code 97SRC237 Empirical formula C24 H15 Cl Fe O2 Formula weight 426.66 Temperature 293(2) K Wavelength 0.71069 A Crystal system Orthorhombic Space group Pbca Unit cell dimensions a = 7.594(3) A b = 15.1770(12) A c = 31.13(2) A Volume 3588(3) A^3 Z 8 Density (calculated) 1.580 Mg/m^3 Absorption coefficient 1.007 mm^-1 F(000) 1744 Crystal size 0.15 x 0.05 x 0.7 mm Theta range for data collection 2.62 to 25.05 deg. Index ranges -6<=h<=8, -16<=k<=16, -34<=l<=30 Reflections collected 10966 Independent reflections 2749 [R(int) = 0.1682] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 2747 / 12 / 253 Goodness-of-fit on F^2 0.465 Final R indices [I>2sigma(I)] R1 = 0.0375, wR2 = 0.0572 R indices (all data) R1 = 0.3225, wR2 = 0.1060 Largest diff. peak and hole 0.152 and -0.164 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 97src237. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 1951(2) 3687(1) 4334(1) 72(1) Cl(1) 2039(4) 1120(3) 707(1) 141(1) O(1) 2721(9) 647(5) 2830(3) 92(3) O(2) 476(10) 3399(5) 1891(3) 92(3) C(1) 4516(15) 3959(11) 4292(9) 106(7) C(2) 3592(28) 4362(14) 3953(7) 121(8) C(3) 2277(30) 4940(13) 4146(9) 144(10) C(4) 2669(26) 4886(13) 4571(9) 138(10) C(5) 3947(25) 4262(14) 4669(5) 103(6) C(6) 1638(15) 2376(8) 4235(5) 75(5) C(7) 1060(16) 2584(8) 4663(5) 77(5) C(8) -208(15) 3227(8) 4633(5) 72(4) C(9) -545(13) 3402(7) 4194(4) 64(4) C(10) 561(14) 2841(8) 3941(6) 72(5) C(11) 772(15) 2808(10) 3470(5) 56(4) C(12) 176(13) 3530(9) 3230(5) 69(5) C(13) 280(13) 3500(10) 2793(5) 73(5) C(14) 874(13) 2747(9) 2574(5) 54(4) C(15) 1460(13) 2056(9) 2813(5) 59(5) C(16) 1366(13) 2091(8) 3249(5) 58(4) C(17) 2211(13) 1269(9) 2603(4) 60(3) C(18) 2129(16) 1264(12) 2120(5) 65(3) C(19) 1487(12) 1969(8) 1880(5) 39(3) C(20) 905(13) 2794(10) 2115(5) 48(4) C(21) 1512(15) 1892(10) 1446(5) 78(5) C(22) 2136(20) 1159(14) 1258(4) 87(5) C(23) 2791(16) 489(9) 1516(6) 81(6) C(24) 2777(16) 491(10) 1949(6) 84(5) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for 97src237. _____________________________________________________________ Fe(1)-C(9) 1.992(10) Fe(1)-C(1) 1.995(11) Fe(1)-C(2) 2.00(2) Fe(1)-C(8) 2.010(11) Fe(1)-C(3) 2.00(2) Fe(1)-C(4) 2.04(2) Fe(1)-C(6) 2.028(11) Fe(1)-C(5) 2.036(12) Fe(1)-C(10) 2.063(14) Fe(1)-C(7) 2.076(11) Cl(1)-C(22) 1.719(11) O(1)-C(17) 1.241(12) O(2)-C(20) 1.199(12) C(1)-C(5) 1.33(2) C(1)-C(2) 1.41(2) C(2)-C(3) 1.46(2) C(3)-C(4) 1.36(2) C(4)-C(5) 1.39(2) C(6)-C(10) 1.41(2) C(6)-C(7) 1.44(2) C(7)-C(8) 1.374(13) C(8)-C(9) 1.415(13) C(9)-C(10) 1.432(14) C(10)-C(11) 1.48(2) C(11)-C(16) 1.364(14) C(11)-C(12) 1.40(2) C(12)-C(13) 1.362(14) C(13)-C(14) 1.41(2) C(14)-C(15) 1.36(2) C(14)-C(20) 1.43(2) C(15)-C(16) 1.36(2) C(15)-C(17) 1.48(2) C(17)-C(18) 1.505(14) C(18)-C(24) 1.38(2) C(18)-C(19) 1.39(2) C(19)-C(21) 1.36(2) C(19)-C(20) 1.52(2) C(21)-C(22) 1.34(2) C(22)-C(23) 1.39(2) C(23)-C(24) 1.35(2) C(9)-Fe(1)-C(1) 163.6(9) C(9)-Fe(1)-C(2) 125.1(8) C(1)-Fe(1)-C(2) 41.2(6) C(9)-Fe(1)-C(8) 41.4(4) C(1)-Fe(1)-C(8) 153.9(9) C(2)-Fe(1)-C(8) 163.7(9) C(9)-Fe(1)-C(3) 105.1(7) C(1)-Fe(1)-C(3) 70.4(8) C(2)-Fe(1)-C(3) 42.7(7) C(8)-Fe(1)-C(3) 124.4(9) C(9)-Fe(1)-C(4) 121.9(7) C(1)-Fe(1)-C(4) 65.0(7) C(2)-Fe(1)-C(4) 65.8(9) C(8)-Fe(1)-C(4) 111.1(8) C(3)-Fe(1)-C(4) 39.3(6) C(9)-Fe(1)-C(6) 69.0(4) C(1)-Fe(1)-C(6) 107.9(6) C(2)-Fe(1)-C(6) 119.1(8) C(8)-Fe(1)-C(6) 68.5(5) C(3)-Fe(1)-C(6) 154.3(9) C(4)-Fe(1)-C(6) 164.3(9) C(9)-Fe(1)-C(5) 155.9(8) C(1)-Fe(1)-C(5) 38.6(4) C(2)-Fe(1)-C(5) 67.7(7) C(8)-Fe(1)-C(5) 121.2(7) C(3)-Fe(1)-C(5) 69.6(7) C(4)-Fe(1)-C(5) 39.9(5) C(6)-Fe(1)-C(5) 125.8(8) C(9)-Fe(1)-C(10) 41.3(4) C(1)-Fe(1)-C(10) 126.1(7) C(2)-Fe(1)-C(10) 106.7(8) C(8)-Fe(1)-C(10) 68.9(6) C(3)-Fe(1)-C(10) 118.8(9) C(4)-Fe(1)-C(10) 155.2(8) C(6)-Fe(1)-C(10) 40.5(4) C(5)-Fe(1)-C(10) 162.0(8) C(9)-Fe(1)-C(7) 67.8(5) C(1)-Fe(1)-C(7) 121.1(8) C(2)-Fe(1)-C(7) 155.2(8) C(8)-Fe(1)-C(7) 39.3(4) C(3)-Fe(1)-C(7) 161.6(10) C(4)-Fe(1)-C(7) 128.9(9) C(6)-Fe(1)-C(7) 41.0(5) C(5)-Fe(1)-C(7) 109.6(6) C(10)-Fe(1)-C(7) 67.9(6) C(5)-C(1)-C(2) 110(2) C(5)-C(1)-Fe(1) 72.4(8) C(2)-C(1)-Fe(1) 69.6(8) C(1)-C(2)-C(3) 107(2) C(1)-C(2)-Fe(1) 69.2(10) C(3)-C(2)-Fe(1) 68.8(10) C(4)-C(3)-C(2) 102(3) C(4)-C(3)-Fe(1) 71.7(14) C(2)-C(3)-Fe(1) 68.5(11) C(3)-C(4)-C(5) 114(3) C(3)-C(4)-Fe(1) 69.0(13) C(5)-C(4)-Fe(1) 70.0(10) C(1)-C(5)-C(4) 106(2) C(1)-C(5)-Fe(1) 69.1(8) C(4)-C(5)-Fe(1) 70.1(9) C(10)-C(6)-C(7) 108.2(13) C(10)-C(6)-Fe(1) 71.1(8) C(7)-C(6)-Fe(1) 71.3(7) C(8)-C(7)-C(6) 107.9(13) C(8)-C(7)-Fe(1) 67.8(7) C(6)-C(7)-Fe(1) 67.7(7) C(7)-C(8)-C(9) 109.0(14) C(7)-C(8)-Fe(1) 73.0(7) C(9)-C(8)-Fe(1) 68.6(7) C(8)-C(9)-C(10) 108.2(13) C(8)-C(9)-Fe(1) 70.0(7) C(10)-C(9)-Fe(1) 72.0(7) C(6)-C(10)-C(9) 106(2) C(6)-C(10)-C(11) 124.2(13) C(9)-C(10)-C(11) 129(2) C(6)-C(10)-Fe(1) 68.4(8) C(9)-C(10)-Fe(1) 66.7(7) C(11)-C(10)-Fe(1) 123.7(9) C(16)-C(11)-C(12) 118(2) C(16)-C(11)-C(10) 124(2) C(12)-C(11)-C(10) 118(2) C(13)-C(12)-C(11) 119(2) C(12)-C(13)-C(14) 122(2) C(15)-C(14)-C(13) 118(2) C(15)-C(14)-C(20) 125.4(14) C(13)-C(14)-C(20) 117(2) C(16)-C(15)-C(14) 120.0(14) C(16)-C(15)-C(17) 119.6(14) C(14)-C(15)-C(17) 121(2) C(15)-C(16)-C(11) 123(2) O(1)-C(17)-C(15) 119.0(12) O(1)-C(17)-C(18) 125(2) C(15)-C(17)-C(18) 116(2) C(24)-C(18)-C(19) 124.8(14) C(24)-C(18)-C(17) 112(2) C(19)-C(18)-C(17) 123(2) C(21)-C(19)-C(18) 117.6(13) C(21)-C(19)-C(20) 124(2) C(18)-C(19)-C(20) 118.5(14) O(2)-C(20)-C(14) 128(2) O(2)-C(20)-C(19) 115.5(14) C(14)-C(20)-C(19) 116.5(13) C(22)-C(21)-C(19) 121(2) C(21)-C(22)-C(23) 118.8(13) C(21)-C(22)-Cl(1) 117(2) C(23)-C(22)-Cl(1) 125(2) C(24)-C(23)-C(22) 125(2) C(23)-C(24)-C(18) 113(2) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4.Anisotropic displacement parameters (A^2 x 10^3) for 97src237. 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) 63(1) 57(1) 97(1) -19(2) 8(2) -7(1) Cl(1) 164(3) 142(3) 117(3) -28(4) 22(4) -38(3) O(1) 129(7) 56(6) 92(9) 0(6) 7(6) 30(5) O(2) 101(6) 83(8) 93(9) 13(7) -7(6) 15(5) C(1) 29(9) 138(15) 152(20) -84(19) 4(13) -22(7) C(2) 80(16) 154(20) 129(20) 11(17) 45(14) -75(13) C(3) 112(17) 72(13) 249(34) 26(18) -54(22) -73(13) C(4) 74(12) 66(12) 274(33) -66(17) -41(17) 15(8) C(5) 110(15) 133(17) 67(14) -28(14) -6(12) -52(13) C(6) 67(9) 59(8) 99(15) -40(10) -4(11) -10(7) C(7) 82(10) 57(11) 93(15) 63(11) -3(9) 5(8) C(8) 82(11) 75(11) 59(13) 1(10) 14(9) -22(7) C(9) 34(7) 75(10) 83(12) 0(9) -5(7) -3(6) C(10) 14(8) 51(9) 152(17) -42(12) 18(9) 9(6) C(11) 62(8) 45(10) 62(12) -15(11) 10(8) -25(7) C(12) 38(7) 44(11) 124(15) -9(13) 17(9) -1(6) C(13) 55(8) 61(12) 103(14) 19(12) 10(9) 8(7) C(14) 28(7) 34(9) 99(15) -24(11) 6(8) -10(6) C(15) 37(9) 41(9) 100(15) 17(12) 13(8) 13(6) C(16) 63(9) 13(7) 98(13) -10(10) 4(9) -18(5) C(17) 28(7) 53(9) 100(13) 23(12) -8(8) -10(7) C(18) 58(8) 55(9) 81(12) 1(12) -9(9) -21(8) C(19) 34(6) 48(7) 35(7) -17(7) 10(5) -20(5) C(20) 26(7) 87(14) 31(10) -1(10) -2(7) -8(7) C(21) 76(12) 111(14) 47(13) -25(10) 15(8) -36(9) C(22) 109(12) 131(14) 21(9) -34(13) 2(9) -65(11) C(23) 44(8) 64(10) 136(17) 26(14) 12(11) -20(7) C(24) 63(9) 76(12) 114(16) 15(14) 3(11) -20(8) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 97src237. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 5399(15) 3540(11) 4257(9) 128 H(2) 3784(28) 4277(14) 3661(7) 145 H(3) 1393(30) 5263(13) 4012(9) 173 H(4) 2131(26) 5235(13) 4778(9) 165 H(5) 4325(25) 4091(14) 4940(5) 124 H(6) 2560(15) 2000(8) 4163(5) 90 H(7) 1472(16) 2329(8) 4915(5) 92 H(8) -756(15) 3502(8) 4863(5) 87 H(9) -1347(13) 3811(7) 4088(4) 77 H(12) -283(13) 4023(9) 3367(5) 83 H(13) -52(13) 3994(10) 2636(5) 87 H(16) 1727(13) 1600(8) 3405(5) 69 H(21) 1093(15) 2351(10) 1277(5) 94 H(23) 3276(16) 1(9) 1379(6) 97 H(24) 3164(16) 20(10) 2115(6) 101 ________________________________________________________________