Table 1. Crystal data and structure refinement for 96SRC101. Identification code 96SRC101 Empirical formula C34 H28 Cl2 Fe P2 Pd .CH2CL2 Formula weight 816.58 Temperature 150(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P2(1)/c Unit cell dimensions a = 9.770(3) A b = 18.093(5) A c = 19.001(3) A beta = 102.61(2) deg. Volume 3278(2) A^3 Z 4 Density (calculated) 1.655 Mg/m^3 Absorption coefficient 1.440 mm^-1 F(000) 1640 Crystal size 0.25 x 0.21 x 0.18 mm Theta range for data collection 2.20 to 25.01 deg. Index ranges -10<=h<=10, -19<=k<=19, -16<=l<=21 Reflections collected 8631 Independent reflections 4091 [R(int) = 0.1021] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 4083 / 0 / 388 Goodness-of-fit on F^2 1.008 Final R indices [I>2sigma(I)] R1 = 0.0460, wR2 = 0.1056 R indices (all data) R1 = 0.0596, wR2 = 0.1160 Largest diff. peak and hole 1.009 and -0.864 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 96SRC101.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Pd(1) 7689(1) 7787(1) 1955(1) 12(1) Fe(1) 4982(1) 8023(1) -104(1) 15(1) Cl(1) 9592(2) 8447(1) 2626(1) 24(1) Cl(2) 7304(2) 7238(1) 3019(1) 19(1) Cl(3) 6001(3) 9408(1) 2701(2) 90(1) Cl(4) 7507(3) 9742(1) 4171(2) 92(1) P(1) 5974(2) 6992(1) 1399(1) 14(1) P(2) 8153(2) 8323(1) 950(1) 15(1) C(1) 6606(7) 8658(2) 337(3) 15(2) C(2) 6284(7) 8750(3) -437(3) 19(2) C(3) 4912(8) 9011(3) -644(3) 22(2) C(4) 4333(8) 9097(3) -29(3) 26(2) C(5) 5381(7) 8887(3) 575(3) 20(2) C(6) 3644(7) 7260(3) 182(3) 20(2) C(7) 5103(7) 7075(3) 458(3) 15(1) C(8) 5740(7) 6989(3) -152(3) 18(2) C(9) 4715(8) 7132(3) -783(3) 22(2) C(10) 3455(8) 7297(3) -587(3) 23(2) C(11) 9056(7) 7661(3) 501(3) 17(2) C(12) 9292(8) 7770(3) -183(3) 31(2) C(13) 9889(8) 7211(4) -523(3) 35(2) C(14) 10289(9) 6565(4) -167(4) 40(2) C(15) 10113(9) 6454(3) 522(4) 40(2) C(16) 9502(8) 6995(3) 859(3) 24(2) C(17) 9281(8) 9142(3) 1073(3) 21(2) C(18) 8678(8) 9826(3) 1172(3) 28(2) C(19) 9500(10) 10451(3) 1269(3) 35(2) C(20) 10889(11) 10411(3) 1278(3) 42(2) C(21) 11505(10) 9737(4) 1180(4) 46(2) C(22) 10661(9) 9101(3) 1074(3) 33(2) C(23) 6639(7) 6048(3) 1429(3) 17(2) C(24) 7878(7) 5838(3) 1896(3) 20(2) C(25) 8366(8) 5124(3) 1891(3) 24(2) C(26) 7613(9) 4606(3) 1432(3) 31(2) C(27) 6382(9) 4805(3) 965(3) 31(2) C(28) 5901(7) 5521(3) 961(3) 21(2) C(29) 4503(7) 6998(3) 1831(3) 16(1) C(30) 3866(8) 6360(3) 2005(3) 28(2) C(31) 2733(9) 6385(3) 2318(3) 37(2) C(32) 2176(8) 7052(3) 2466(3) 30(2) C(33) 2805(8) 7700(3) 2311(3) 29(2) C(34) 3940(8) 7676(3) 2002(3) 24(2) C(35) 7202(13) 9137(4) 3472(4) 70(3) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 96SRC101. _____________________________________________________________ Pd(1)-P(2) 2.2737(14)Pd(1)-P(1) 2.285(2) Pd(1)-Cl(1) 2.339(2) Pd(1)-Cl(2) 2.3556(13) Fe(1)-C(1) 1.990(6) Fe(1)-C(7) 2.009(5) Fe(1)-C(5) 2.011(5) Fe(1)-C(8) 2.021(5) Fe(1)-C(2) 2.026(6) Fe(1)-C(9) 2.045(5) Fe(1)-C(10) 2.048(6) Fe(1)-C(6) 2.054(6) Fe(1)-C(3) 2.055(5) Fe(1)-C(4) 2.059(5) Cl(3)-C(35) 1.736(9) Cl(4)-C(35) 1.696(8) P(1)-C(29) 1.804(7) P(1)-C(7) 1.811(5) P(1)-C(23) 1.824(5) P(2)-C(1) 1.800(6) P(2)-C(11) 1.808(6) P(2)-C(17) 1.832(6) C(1)-C(5) 1.429(9) C(1)-C(2) 1.446(7) C(2)-C(3) 1.394(9) C(3)-C(4) 1.413(9) C(4)-C(5) 1.412(8) C(6)-C(10) 1.433(8) C(6)-C(7) 1.447(9) C(7)-C(8) 1.438(8) C(8)-C(9) 1.408(8) C(9)-C(10) 1.395(10) C(11)-C(12) 1.384(9) C(11)-C(16) 1.405(7) C(12)-C(13) 1.395(9) C(13)-C(14) 1.365(9) C(14)-C(15) 1.372(10) C(15)-C(16) 1.375(9) C(17)-C(22) 1.350(10) C(17)-C(18) 1.399(8) C(18)-C(19) 1.376(9) C(19)-C(20) 1.355(12) C(20)-C(21) 1.390(11) C(21)-C(22) 1.404(9) C(23)-C(24) 1.389(8) C(23)-C(28) 1.393(7) C(24)-C(25) 1.379(7) C(25)-C(26) 1.379(8) C(26)-C(27) 1.377(10) C(27)-C(28) 1.377(7) C(29)-C(30) 1.385(8) C(29)-C(34) 1.411(8) C(30)-C(31) 1.367(10) C(31)-C(32) 1.377(9) C(32)-C(33) 1.386(9) C(33)-C(34) 1.363(10) P(2)-Pd(1)-P(1) 98.05(5) P(2)-Pd(1)-Cl(1) 87.70(5) P(1)-Pd(1)-Cl(1) 171.39(5) P(2)-Pd(1)-Cl(2) 177.72(6) P(1)-Pd(1)-Cl(2) 83.86(5) Cl(1)-Pd(1)-Cl(2) 90.27(5) C(1)-Fe(1)-C(7) 108.6(2) C(1)-Fe(1)-C(5) 41.9(3) C(7)-Fe(1)-C(5) 110.0(2) C(1)-Fe(1)-C(8) 106.7(3) C(7)-Fe(1)-C(8) 41.8(2) C(5)-Fe(1)-C(8) 136.6(2) C(1)-Fe(1)-C(2) 42.2(2) C(7)-Fe(1)-C(2) 138.8(3) C(5)-Fe(1)-C(2) 69.4(2) C(8)-Fe(1)-C(2) 109.0(3) C(1)-Fe(1)-C(9) 134.5(3) C(7)-Fe(1)-C(9) 69.4(2) C(5)-Fe(1)-C(9) 176.2(3) C(8)-Fe(1)-C(9) 40.5(2) C(2)-Fe(1)-C(9) 108.5(3) C(1)-Fe(1)-C(10) 174.2(3) C(7)-Fe(1)-C(10) 69.1(2) C(5)-Fe(1)-C(10) 143.7(3) C(8)-Fe(1)-C(10) 68.0(3) C(2)-Fe(1)-C(10) 136.3(2) C(9)-Fe(1)-C(10) 39.9(3) C(1)-Fe(1)-C(6) 140.5(2) C(7)-Fe(1)-C(6) 41.7(3) C(5)-Fe(1)-C(6) 113.5(2) C(8)-Fe(1)-C(6) 69.6(3) C(2)-Fe(1)-C(6) 177.1(2) C(9)-Fe(1)-C(6) 68.7(2) C(10)-Fe(1)-C(6) 40.9(2) C(1)-Fe(1)-C(3) 69.2(2) C(7)-Fe(1)-C(3) 177.6(2) C(5)-Fe(1)-C(3) 67.9(2) C(8)-Fe(1)-C(3) 139.1(3) C(2)-Fe(1)-C(3) 39.9(3) C(9)-Fe(1)-C(3) 112.7(2) C(10)-Fe(1)-C(3) 113.2(2) C(6)-Fe(1)-C(3) 139.7(3) C(1)-Fe(1)-C(4) 69.8(3) C(7)-Fe(1)-C(4) 138.7(2) C(5)-Fe(1)-C(4) 40.6(2) C(8)-Fe(1)-C(4) 176.5(3) C(2)-Fe(1)-C(4) 68.4(3) C(9)-Fe(1)-C(4) 142.1(2) C(10)-Fe(1)-C(4) 115.5(3) C(6)-Fe(1)-C(4) 113.1(3) C(3)-Fe(1)-C(4) 40.2(2) C(29)-P(1)-C(7) 101.5(3) C(29)-P(1)-C(23) 107.8(3) C(7)-P(1)-C(23) 101.3(2) C(29)-P(1)-Pd(1) 111.2(2) C(7)-P(1)-Pd(1) 122.9(2) C(23)-P(1)-Pd(1) 110.8(2) C(1)-P(2)-C(11) 110.2(2) C(1)-P(2)-C(17) 101.9(3) C(11)-P(2)-C(17) 104.7(3) C(1)-P(2)-Pd(1) 113.2(2) C(11)-P(2)-Pd(1) 108.7(2) C(17)-P(2)-Pd(1) 117.5(2) C(5)-C(1)-C(2) 106.1(5) C(5)-C(1)-P(2) 122.4(4) C(2)-C(1)-P(2) 131.5(5) C(5)-C(1)-Fe(1) 69.8(3) C(2)-C(1)-Fe(1) 70.2(3) P(2)-C(1)-Fe(1) 123.9(2) C(3)-C(2)-C(1) 107.9(6) C(3)-C(2)-Fe(1) 71.1(4) C(1)-C(2)-Fe(1) 67.6(3) C(2)-C(3)-C(4) 109.8(5) C(2)-C(3)-Fe(1) 68.9(3) C(4)-C(3)-Fe(1) 70.1(3) C(5)-C(4)-C(3) 107.0(7) C(5)-C(4)-Fe(1) 67.9(3) C(3)-C(4)-Fe(1) 69.8(3) C(4)-C(5)-C(1) 109.3(5) C(4)-C(5)-Fe(1) 71.5(3) C(1)-C(5)-Fe(1) 68.3(3) C(10)-C(6)-C(7) 106.1(6) C(10)-C(6)-Fe(1) 69.3(3) C(7)-C(6)-Fe(1) 67.5(3) C(8)-C(7)-C(6) 107.4(5) C(8)-C(7)-P(1) 126.4(5) C(6)-C(7)-P(1) 126.2(5) C(8)-C(7)-Fe(1) 69.5(3) C(6)-C(7)-Fe(1) 70.8(3) P(1)-C(7)-Fe(1) 123.8(3) C(9)-C(8)-C(7) 108.3(6) C(9)-C(8)-Fe(1) 70.6(3) C(7)-C(8)-Fe(1) 68.7(3) C(10)-C(9)-C(8) 108.5(5) C(10)-C(9)-Fe(1) 70.2(3) C(8)-C(9)-Fe(1) 68.8(3) C(9)-C(10)-C(6) 109.7(6) C(9)-C(10)-Fe(1) 70.0(4) C(6)-C(10)-Fe(1) 69.8(3) C(12)-C(11)-C(16) 118.6(5) C(12)-C(11)-P(2) 123.2(4) C(16)-C(11)-P(2) 118.2(4) C(11)-C(12)-C(13) 120.2(6) C(14)-C(13)-C(12) 119.8(6) C(13)-C(14)-C(15) 121.0(6) C(14)-C(15)-C(16) 119.9(6) C(15)-C(16)-C(11) 120.4(6) C(22)-C(17)-C(18) 119.9(6) C(22)-C(17)-P(2) 121.9(5) C(18)-C(17)-P(2) 118.2(6) C(19)-C(18)-C(17) 119.6(8) C(20)-C(19)-C(18) 120.8(7) C(19)-C(20)-C(21) 120.4(6) C(20)-C(21)-C(22) 118.7(9) C(17)-C(22)-C(21) 120.7(7) C(24)-C(23)-C(28) 118.5(5) C(24)-C(23)-P(1) 122.1(4) C(28)-C(23)-P(1) 119.4(5) C(25)-C(24)-C(23) 120.5(5) C(26)-C(25)-C(24) 120.3(6) C(27)-C(26)-C(25) 120.0(5) C(26)-C(27)-C(28) 119.9(5) C(27)-C(28)-C(23) 120.8(6) C(30)-C(29)-C(34) 116.8(6) C(30)-C(29)-P(1) 123.2(5) C(34)-C(29)-P(1) 120.0(4) C(31)-C(30)-C(29) 121.6(6) C(30)-C(31)-C(32) 120.8(6) C(31)-C(32)-C(33) 118.9(7) C(34)-C(33)-C(32) 120.3(6) C(33)-C(34)-C(29) 121.5(6) Cl(4)-C(35)-Cl(3) 116.7(4) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 96SRC101. 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 _______________________________________________________________________ Pd(1) 19(1) 5(1) 11(1) -1(1) 2(1) -2(1) Fe(1) 20(1) 8(1) 15(1) 2(1) 0(1) 0(1) Cl(1) 28(1) 24(1) 18(1) -3(1) 1(1) -11(1) Cl(2) 30(1) 12(1) 13(1) 2(1) 4(1) -4(1) Cl(3) 88(2) 41(1) 124(2) -50(1) -11(2) 10(1) Cl(4) 73(2) 32(1) 143(2) -28(1) -42(2) 20(1) P(1) 23(1) 5(1) 14(1) 1(1) 1(1) -1(1) P(2) 20(1) 9(1) 16(1) 1(1) 3(1) -3(1) C(1) 23(5) 4(2) 17(3) 1(2) -1(3) -4(3) C(2) 28(5) 9(3) 21(3) 8(2) 4(3) -2(3) C(3) 31(5) 14(3) 20(3) 6(2) 0(3) -1(3) C(4) 31(5) 11(3) 34(4) 4(2) 2(3) 4(3) C(5) 30(5) 8(3) 22(3) 1(2) 3(3) -2(3) C(6) 27(5) 14(3) 20(3) 2(2) 5(3) -6(3) C(7) 19(4) 9(3) 16(3) -2(2) 2(3) -1(3) C(8) 22(5) 7(3) 24(3) -5(2) 1(3) -4(3) C(9) 30(5) 17(3) 15(3) 0(2) -2(3) -2(3) C(10) 30(5) 16(3) 16(3) 3(2) -8(3) -3(3) C(11) 19(5) 17(3) 13(3) -1(2) -2(3) -5(3) C(12) 27(5) 47(4) 18(4) 7(3) 3(3) 4(3) C(13) 21(5) 64(5) 19(4) -12(3) 1(3) 2(4) C(14) 24(6) 41(4) 56(5) -30(3) 13(4) -3(4) C(15) 49(7) 19(3) 59(5) -5(3) 27(4) 5(3) C(16) 24(5) 24(3) 27(4) 2(2) 12(3) -1(3) C(17) 30(6) 19(3) 13(3) 2(2) 1(3) -8(3) C(18) 37(6) 17(3) 28(4) 0(2) 0(3) -6(3) C(19) 56(7) 17(3) 31(4) 3(2) 4(4) -15(4) C(20) 70(8) 29(4) 30(4) -2(3) 18(4) -34(4) C(21) 42(7) 58(5) 43(5) -12(3) 19(4) -32(4) C(22) 41(7) 33(4) 25(4) -8(2) 8(3) -17(4) C(23) 32(5) 3(2) 16(3) 2(2) 4(3) -3(3) C(24) 27(5) 14(3) 15(3) -3(2) 0(3) 4(3) C(25) 24(5) 22(3) 22(3) 3(2) 1(3) 10(3) C(26) 61(6) 9(3) 22(3) 0(2) 9(3) 9(3) C(27) 63(6) 4(3) 22(3) -4(2) -2(3) -5(3) C(28) 28(5) 17(3) 14(3) 4(2) -6(3) -3(3) C(29) 14(4) 14(3) 16(3) 2(2) -2(3) -4(3) C(30) 40(6) 11(3) 35(4) 0(2) 13(3) -4(3) C(31) 43(7) 25(4) 47(4) 6(3) 17(4) -15(3) C(32) 21(5) 48(4) 25(4) -1(3) 11(3) -3(3) C(33) 32(6) 29(3) 25(4) -2(2) 5(3) 6(3) C(34) 29(5) 18(3) 23(3) 2(2) 4(3) 2(3) C(35) 123(11) 45(5) 46(5) 7(3) 30(5) 27(5) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 96SRC101. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(2) 6886(7) 8653(3) -744(3) 23 H(3) 4447(8) 9113(3) -1115(3) 27 H(4) 3433(8) 9260(3) -23(3) 31 H(5) 5288(7) 8897(3) 1051(3) 24 H(6) 2965(7) 7339(3) 449(3) 24 H(8) 6669(7) 6861(3) -133(3) 22 H(9) 4855(8) 7118(3) -1251(3) 26 H(10) 2618(8) 7413(3) -906(3) 27 H(12) 9051(8) 8218(3) -418(3) 37 H(13) 10015(8) 7279(4) -990(3) 42 H(14) 10688(9) 6193(4) -396(4) 48 H(15) 10406(9) 6014(3) 760(4) 48 H(16) 9384(8) 6919(3) 1326(3) 29 H(18) 7728(8) 9857(3) 1171(3) 34 H(19) 9097(10) 10905(3) 1329(3) 42 H(20) 11433(11) 10838(3) 1351(3) 50 H(21) 12457(10) 9708(4) 1185(4) 56 H(22) 11057(9) 8647(3) 1004(3) 40 H(24) 8382(7) 6182(3) 2215(3) 24 H(25) 9206(8) 4990(3) 2199(3) 28 H(26) 7935(9) 4122(3) 1437(3) 37 H(27) 5877(9) 4457(3) 653(3) 37 H(28) 5074(7) 5654(3) 643(3) 25 H(30) 4219(8) 5903(3) 1906(3) 33 H(31) 2333(9) 5947(3) 2431(3) 44 H(32) 1389(8) 7066(3) 2667(3) 37 H(33) 2453(8) 8154(3) 2419(3) 35 H(34) 4351(8) 8116(3) 1902(3) 28 ________________________________________________________________