# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1776 data_1 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C44 H35 F3 N2 O2 P2 Pd' _chemical_formula_weight 849.08 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.837(2) _cell_length_b 13.342(7) _cell_length_c 13.729(3) _cell_angle_alpha 95.32(7) _cell_angle_beta 103.28(2) _cell_angle_gamma 110.28(3) _cell_volume 1943.8(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method ? _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 0.614 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7136 _diffrn_reflns_av_R_equivalents 0.0827 _diffrn_reflns_av_sigmaI/netI 0.5634 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 24.79 _reflns_number_total 5014 _reflns_number_observed 1828 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-92 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5013 _refine_ls_number_parameters 515 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1120 _refine_ls_R_factor_obs 0.0397 _refine_ls_wR_factor_all 0.0740 _refine_ls_wR_factor_obs 0.0587 _refine_ls_goodness_of_fit_all 0.437 _refine_ls_goodness_of_fit_obs 0.645 _refine_ls_restrained_S_all 0.511 _refine_ls_restrained_S_obs 0.797 _refine_ls_shift/esd_max 7.713 _refine_ls_shift/esd_mean 0.125 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pd1 Pd 0.72618(7) 0.76810(6) 0.69956(5) 0.0416(2) Uani 1 d . . P1 P 0.9081(2) 0.7633(2) 0.66436(13) 0.0393(6) Uani 1 d . . P2 P 0.5720(2) 0.8235(2) 0.73979(13) 0.0429(6) Uani 1 d . . N1 N 0.9542(7) 0.8377(6) 0.4867(5) 0.085(3) Uani 1 d . . N2 N 0.5995(8) 1.0395(7) 0.7423(5) 0.076(2) Uani 1 d . . F1 F 0.7677(29) 0.5314(15) 0.9282(13) 0.129(12) Uani 0.59(4) d P 1 F1' F 0.7190(48) 0.5586(41) 0.9647(29) 0.184(26) Uani 0.41(4) d P 2 F2 F 0.9256(17) 0.6457(16) 1.0237(20) 0.148(13) Uani 0.59(4) d P 1 F2' F 0.8689(71) 0.5631(64) 0.9526(59) 0.787(73) Uani 0.41(4) d P 2 F3 F 0.7501(27) 0.6488(22) 1.0414(18) 0.131(11) Uani 0.59(4) d P 1 F3' F 0.8513(52) 0.6664(34) 1.0609(22) 0.211(23) Uani 0.41(4) d P 2 O1 O 0.7393(5) 0.6722(4) 0.8148(3) 0.058(2) Uani 1 d . . O2 O 0.8753(7) 0.8044(5) 0.9317(4) 0.093(2) Uani 1 d . . C1 C 0.9086(7) 0.7429(7) 0.5303(5) 0.042(2) Uani 1 d . . C2 C 0.8511(7) 0.6400(7) 0.4720(5) 0.053(2) Uani 1 d . . H2 H 0.8200(7) 0.5803(7) 0.5019(5) 0.064 Uiso 1 calc R . C3 C 0.8399(8) 0.6258(7) 0.3683(6) 0.073(3) Uani 1 d . . H3 H 0.8039(8) 0.5560(7) 0.3290(6) 0.087 Uiso 1 calc R . C4 C 0.8812(9) 0.7130(9) 0.3237(6) 0.075(3) Uani 1 d . . H4 H 0.8712(9) 0.7019(9) 0.2539(6) 0.091 Uiso 1 calc R . C5 C 0.9374(8) 0.8168(8) 0.3791(6) 0.069(3) Uani 1 d . . H5 H 0.9651(8) 0.8747(8) 0.3463(6) 0.083 Uiso 1 calc R . C6 C 0.9498(8) 0.6554(7) 0.7155(5) 0.043(2) Uani 1 d . . C7 C 0.8639(8) 0.5564(7) 0.6843(5) 0.049(2) Uani 1 d . . H7 H 0.7892(8) 0.5441(7) 0.6355(5) 0.058 Uiso 1 calc R . C8 C 0.8835(10) 0.4735(7) 0.7224(6) 0.079(3) Uani 1 d . . H8 H 0.8216(10) 0.4041(7) 0.6987(6) 0.095 Uiso 1 calc R . C9 C 0.9894(11) 0.4865(8) 0.7938(7) 0.084(3) Uani 1 d . . H9 H 0.9999(11) 0.4277(8) 0.8205(7) 0.101 Uiso 1 calc R . C10 C 1.0791(10) 0.5863(9) 0.8251(7) 0.092(4) Uani 1 d . . H10 H 1.1540(10) 0.5973(9) 0.8729(7) 0.111 Uiso 1 calc R . C11 C 1.0603(8) 0.6738(7) 0.7862(6) 0.071(3) Uani 1 d . . H11 H 1.1220(8) 0.7435(7) 0.8079(6) 0.086 Uiso 1 calc R . C12 C 1.0435(7) 0.8886(6) 0.7266(5) 0.040(2) Uani 1 d . . C13 C 1.1596(8) 0.9093(7) 0.7075(6) 0.059(3) Uani 1 d . . H13 H 1.1682(8) 0.8623(7) 0.6577(6) 0.071 Uiso 1 calc R . C14 C 1.2615(8) 1.0002(8) 0.7634(7) 0.073(3) Uani 1 d . . H14 H 1.3397(8) 1.0145(8) 0.7522(7) 0.088 Uiso 1 calc R . C15 C 1.2469(10) 1.0709(8) 0.8371(6) 0.083(4) Uani 1 d . . H15 H 1.3151(10) 1.1332(8) 0.8733(6) 0.100 Uiso 1 calc R . C16 C 1.1354(9) 1.0495(7) 0.8559(6) 0.075(3) Uani 1 d . . H16 H 1.1267(9) 1.0957(7) 0.9061(6) 0.089 Uiso 1 calc R . C17 C 1.0339(8) 0.9582(7) 0.8000(5) 0.053(2) Uani 1 d . . H17 H 0.9566(8) 0.9440(7) 0.8130(5) 0.064 Uiso 1 calc R . C18 C 0.8109(8) 0.7190(7) 0.8963(6) 0.040(2) Uani 1 d U . C19 C 0.8218(18) 0.6336(12) 0.9734(10) 0.088(5) Uani 1 d . . C20 C 0.7009(7) 0.8359(6) 0.5767(5) 0.034(2) Uani 1 d . . C21 C 0.7556(7) 0.9423(6) 0.5813(5) 0.046(2) Uani 1 d . . H21A H 0.7470(7) 0.9710(6) 0.5221(5) 0.055 Uiso 1 calc R . H21B H 0.8026(7) 0.9880(6) 0.6437(5) 0.055 Uiso 1 calc R . C22 C 0.6245(7) 0.7584(6) 0.4792(5) 0.042(2) Uani 1 d . . C23 C 0.6320(8) 0.7834(7) 0.3840(6) 0.069(3) Uani 1 d . . H23 H 0.6874(8) 0.8513(7) 0.3804(6) 0.083 Uiso 1 calc R . C24 C 0.5604(10) 0.7109(9) 0.2957(6) 0.085(3) Uani 1 d . . H24 H 0.5668(10) 0.7310(9) 0.2336(6) 0.102 Uiso 1 calc R . C25 C 0.4803(10) 0.6104(8) 0.2971(7) 0.085(3) Uani 1 d . . H25 H 0.4350(10) 0.5606(8) 0.2366(7) 0.102 Uiso 1 calc R . C26 C 0.4667(8) 0.5826(7) 0.3896(7) 0.082(3) Uani 1 d . . H26 H 0.4100(8) 0.5147(7) 0.3919(7) 0.098 Uiso 1 calc R . C27 C 0.5389(8) 0.6574(7) 0.4790(5) 0.063(3) Uani 1 d . . H27 H 0.5290(8) 0.6385(7) 0.5410(5) 0.076 Uiso 1 calc R . C28 C 0.5136(8) 0.7769(8) 0.8461(6) 0.049(3) Uani 1 d . . C29 C 0.4991(8) 0.6744(8) 0.8636(6) 0.082(3) Uani 1 d . . H29 H 0.5257(8) 0.6315(8) 0.8242(6) 0.098 Uiso 1 calc R . C30 C 0.4454(10) 0.6326(10) 0.9391(8) 0.118(5) Uani 1 d . . H30 H 0.4336(10) 0.5620(10) 0.9488(8) 0.141 Uiso 1 calc R . C31 C 0.4113(9) 0.6973(10) 0.9972(7) 0.088(4) Uani 1 d . . H31 H 0.3804(9) 0.6720(10) 1.0504(7) 0.106 Uiso 1 calc R . C32 C 0.4207(9) 0.8011(9) 0.9806(6) 0.088(4) Uani 1 d . . H32 H 0.3922(9) 0.8434(9) 1.0188(6) 0.106 Uiso 1 calc R . C33 C 0.4757(8) 0.8389(7) 0.9030(5) 0.068(3) Uani 1 d . . H33 H 0.4857(8) 0.9086(7) 0.8912(5) 0.082 Uiso 1 calc R . C34 C 0.6475(8) 0.9699(6) 0.7855(6) 0.048(2) Uani 1 d . . C35 C 0.6688(11) 1.1496(8) 0.7797(7) 0.082(3) Uani 1 d . . H35 H 0.6397(11) 1.1996(8) 0.7511(7) 0.099 Uiso 1 calc R . C36 C 0.7793(10) 1.1880(8) 0.8575(7) 0.082(3) Uani 1 d . . H36 H 0.8229(10) 1.2626(8) 0.8799(7) 0.098 Uiso 1 calc R . C37 C 0.8250(8) 1.1169(8) 0.9021(6) 0.069(3) Uani 1 d . . H37 H 0.8983(8) 1.1417(8) 0.9556(6) 0.083 Uiso 1 calc R . C38 C 0.7587(8) 1.0082(7) 0.8650(6) 0.059(2) Uani 1 d . . H38 H 0.7885(8) 0.9584(7) 0.8934(6) 0.071 Uiso 1 calc R . C39 C 0.4272(7) 0.7946(7) 0.6407(5) 0.046(2) Uani 1 d . . C40 C 0.4203(8) 0.8515(7) 0.5623(5) 0.062(3) Uani 1 d . . H40 H 0.4906(8) 0.9108(7) 0.5619(5) 0.074 Uiso 1 calc R . C41 C 0.3125(11) 0.8226(8) 0.4850(6) 0.077(3) Uani 1 d . . H41 H 0.3104(11) 0.8615(8) 0.4323(6) 0.093 Uiso 1 calc R . C42 C 0.2072(10) 0.7360(10) 0.4848(7) 0.084(4) Uani 1 d . . H42 H 0.1336(10) 0.7167(10) 0.4324(7) 0.101 Uiso 1 calc R . C43 C 0.2111(9) 0.6786(8) 0.5621(7) 0.081(3) Uani 1 d . . H43 H 0.1403(9) 0.6199(8) 0.5627(7) 0.098 Uiso 1 calc R . C44 C 0.3212(8) 0.7085(7) 0.6393(5) 0.064(3) Uani 1 d . . H44 H 0.3234(8) 0.6693(7) 0.6918(5) 0.077 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0360(4) 0.0506(5) 0.0426(3) 0.0199(3) 0.0117(3) 0.0185(3) P1 0.0371(15) 0.043(2) 0.0389(12) 0.0113(11) 0.0102(10) 0.0162(12) P2 0.041(2) 0.053(2) 0.0405(12) 0.0163(11) 0.0144(11) 0.0207(12) N1 0.064(6) 0.119(8) 0.087(5) 0.046(5) 0.030(4) 0.040(5) N2 0.095(7) 0.077(7) 0.076(5) 0.024(5) 0.040(5) 0.044(6) F1 0.262(31) 0.055(12) 0.042(10) 0.017(7) 0.035(11) 0.028(14) F1' 0.234(39) 0.220(53) 0.086(39) 0.075(39) 0.058(25) 0.052(33) F2 0.061(12) 0.124(17) 0.206(21) 0.123(15) -0.047(13) 0.003(10) F2' 1.003(119) 0.701(101) 1.541(165) 0.816(99) 1.067(120) 0.775(99) F3 0.205(26) 0.175(18) 0.090(17) 0.093(14) 0.100(18) 0.110(19) F3' 0.348(62) 0.321(43) 0.052(15) 0.054(17) 0.025(27) 0.248(46) O1 0.052(4) 0.069(5) 0.048(3) 0.017(3) 0.007(3) 0.021(3) O2 0.129(7) 0.065(5) 0.078(4) 0.024(4) 0.033(4) 0.023(5) C1 0.043(6) 0.047(6) 0.040(5) 0.027(4) 0.020(4) 0.012(5) C2 0.055(6) 0.051(7) 0.045(5) 0.012(5) 0.005(4) 0.016(5) C3 0.089(8) 0.071(8) 0.054(6) -0.002(5) 0.016(5) 0.031(6) C4 0.080(8) 0.104(10) 0.050(6) 0.024(6) 0.021(5) 0.039(7) C5 0.070(8) 0.102(9) 0.055(6) 0.045(6) 0.033(5) 0.036(7) C6 0.048(6) 0.053(7) 0.041(5) 0.023(4) 0.019(4) 0.027(5) C7 0.054(6) 0.035(6) 0.047(5) 0.012(4) -0.003(4) 0.014(5) C8 0.119(10) 0.053(8) 0.061(6) 0.008(5) 0.025(6) 0.028(7) C9 0.105(11) 0.076(9) 0.091(7) 0.044(7) 0.018(7) 0.057(8) C10 0.071(9) 0.094(10) 0.105(8) 0.048(7) -0.010(6) 0.039(7) C11 0.050(7) 0.065(8) 0.086(6) 0.032(6) 0.004(5) 0.013(6) C12 0.033(5) 0.044(6) 0.038(5) 0.008(4) 0.002(4) 0.014(4) C13 0.050(7) 0.060(7) 0.066(6) 0.020(5) 0.020(5) 0.013(5) C14 0.031(6) 0.077(9) 0.098(8) 0.041(6) 0.005(6) 0.007(6) C15 0.086(9) 0.058(8) 0.066(7) 0.009(6) -0.010(6) -0.001(7) C16 0.066(8) 0.074(8) 0.049(6) -0.002(5) 0.003(6) -0.002(6) C17 0.063(7) 0.047(6) 0.040(5) 0.011(4) 0.014(5) 0.010(5) C18 0.039(2) 0.040(3) 0.039(2) -0.0093(11) 0.0126(12) 0.0147(13) C19 0.099(13) 0.077(12) 0.041(8) 0.014(8) 0.000(8) -0.011(8) C20 0.035(5) 0.029(5) 0.046(5) 0.018(4) 0.023(4) 0.010(4) C21 0.056(6) 0.040(6) 0.045(5) 0.011(4) 0.017(4) 0.019(5) C22 0.037(6) 0.037(6) 0.058(5) 0.020(5) 0.020(4) 0.014(4) C23 0.047(6) 0.098(8) 0.046(5) 0.027(5) 0.010(5) 0.007(5) C24 0.091(9) 0.097(10) 0.051(6) 0.011(6) -0.002(6) 0.032(7) C25 0.086(9) 0.080(9) 0.057(6) -0.012(6) -0.024(6) 0.027(7) C26 0.075(8) 0.046(7) 0.086(7) 0.006(6) -0.010(6) -0.000(6) C27 0.058(7) 0.066(7) 0.048(5) 0.004(5) -0.004(5) 0.016(5) C28 0.047(6) 0.062(7) 0.048(5) 0.018(5) 0.027(5) 0.021(5) C29 0.041(7) 0.121(10) 0.115(8) 0.076(7) 0.039(6) 0.043(7) C30 0.087(10) 0.159(14) 0.171(12) 0.123(11) 0.085(9) 0.069(9) C31 0.046(8) 0.133(13) 0.074(7) 0.059(8) 0.013(5) 0.013(8) C32 0.067(8) 0.116(11) 0.055(6) -0.007(6) 0.026(5) 0.004(7) C33 0.069(7) 0.073(8) 0.049(6) 0.006(5) 0.026(5) 0.007(6) C34 0.060(7) 0.046(6) 0.053(5) 0.018(5) 0.032(5) 0.026(5) C35 0.101(10) 0.066(9) 0.090(7) 0.028(6) 0.036(7) 0.035(7) C36 0.077(9) 0.066(9) 0.099(8) 0.002(7) 0.046(7) 0.011(7) C37 0.045(7) 0.065(8) 0.081(7) -0.022(6) 0.005(5) 0.018(6) C38 0.054(7) 0.064(8) 0.064(6) 0.011(5) 0.014(5) 0.029(5) C39 0.037(6) 0.060(7) 0.043(5) 0.012(4) 0.002(4) 0.027(5) C40 0.070(7) 0.080(8) 0.044(5) 0.022(5) 0.013(5) 0.037(6) C41 0.105(10) 0.108(10) 0.050(6) 0.015(6) 0.013(6) 0.083(8) C42 0.058(8) 0.133(12) 0.058(6) -0.021(7) -0.018(6) 0.065(8) C43 0.046(7) 0.098(9) 0.088(7) -0.011(7) 0.002(6) 0.030(6) C44 0.055(7) 0.071(8) 0.062(5) 0.008(5) -0.000(5) 0.031(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 C20 1.998(6) . ? Pd1 O1 2.136(5) . ? Pd1 P1 2.334(2) . ? Pd1 P2 2.346(2) . ? P1 C6 1.824(8) . ? P1 C12 1.829(7) . ? P1 C1 1.837(7) . ? P2 C34 1.820(8) . ? P2 C39 1.820(7) . ? P2 C28 1.825(7) . ? N1 C5 1.432(8) . ? N1 C1 1.437(9) . ? N2 C34 1.360(9) . ? N2 C35 1.388(10) . ? F1 C19 1.31(2) . ? F1' C19 1.25(4) . ? F2 C19 1.21(2) . ? F2' C19 1.29(5) . ? F3 C19 1.44(3) . ? F3' C19 1.17(3) . ? O1 C18 1.195(8) . ? O2 C18 1.114(8) . ? C1 C2 1.373(9) . ? C2 C3 1.389(8) . ? C3 C4 1.357(10) . ? C4 C5 1.368(10) . ? C6 C7 1.314(9) . ? C6 C11 1.364(10) . ? C7 C8 1.334(11) . ? C8 C9 1.348(11) . ? C9 C10 1.337(11) . ? C10 C11 1.392(11) . ? C12 C17 1.358(9) . ? C12 C13 1.397(10) . ? C13 C14 1.380(10) . ? C14 C15 1.400(11) . ? C15 C16 1.341(12) . ? C16 C17 1.380(9) . ? C18 C19 1.644(14) . ? C20 C21 1.328(8) . ? C20 C22 1.488(9) . ? C22 C27 1.377(9) . ? C22 C23 1.393(8) . ? C23 C24 1.365(9) . ? C24 C25 1.352(11) . ? C25 C26 1.386(10) . ? C26 C27 1.390(9) . ? C28 C33 1.340(10) . ? C28 C29 1.368(11) . ? C29 C30 1.398(10) . ? C30 C31 1.345(13) . ? C31 C32 1.394(13) . ? C32 C33 1.417(10) . ? C34 C38 1.399(10) . ? C35 C36 1.381(11) . ? C36 C37 1.370(12) . ? C37 C38 1.367(10) . ? C39 C44 1.372(10) . ? C39 C40 1.376(9) . ? C40 C41 1.365(10) . ? C41 C42 1.374(11) . ? C42 C43 1.367(11) . ? C43 C44 1.381(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C20 Pd1 O1 171.2(3) . . ? C20 Pd1 P1 86.8(2) . . ? O1 Pd1 P1 92.3(2) . . ? C20 Pd1 P2 85.9(2) . . ? O1 Pd1 P2 96.9(2) . . ? P1 Pd1 P2 164.56(8) . . ? C6 P1 C12 104.8(4) . . ? C6 P1 C1 105.0(4) . . ? C12 P1 C1 105.3(4) . . ? C6 P1 Pd1 111.3(3) . . ? C12 P1 Pd1 111.3(3) . . ? C1 P1 Pd1 118.0(3) . . ? C34 P2 C39 108.7(4) . . ? C34 P2 C28 101.9(4) . . ? C39 P2 C28 102.0(4) . . ? C34 P2 Pd1 105.9(3) . . ? C39 P2 Pd1 118.6(3) . . ? C28 P2 Pd1 118.2(3) . . ? C5 N1 C1 115.2(7) . . ? C34 N2 C35 116.2(9) . . ? C18 O1 Pd1 116.5(6) . . ? C2 C1 N1 122.0(6) . . ? C2 C1 P1 119.4(6) . . ? N1 C1 P1 118.0(6) . . ? C1 C2 C3 119.6(7) . . ? C4 C3 C2 120.4(8) . . ? C3 C4 C5 121.6(8) . . ? C4 C5 N1 121.1(8) . . ? C7 C6 C11 120.2(8) . . ? C7 C6 P1 116.2(7) . . ? C11 C6 P1 123.6(7) . . ? C6 C7 C8 120.2(8) . . ? C7 C8 C9 122.6(9) . . ? C10 C9 C8 118.1(10) . . ? C9 C10 C11 120.1(10) . . ? C6 C11 C10 118.8(9) . . ? C17 C12 C13 119.2(8) . . ? C17 C12 P1 119.0(6) . . ? C13 C12 P1 121.5(7) . . ? C14 C13 C12 119.1(8) . . ? C13 C14 C15 119.8(9) . . ? C16 C15 C14 120.6(10) . . ? C15 C16 C17 119.4(10) . . ? C12 C17 C16 121.9(9) . . ? O2 C18 O1 136.4(10) . . ? O2 C18 C19 112.3(9) . . ? O1 C18 C19 111.1(9) . . ? F2' C19 F3' 111.3(37) . . ? F2 C19 F1 106.4(24) . . ? F2' C19 F1' 90.3(38) . . ? F3' C19 F1' 99.5(30) . . ? F2 C19 F3 108.7(23) . . ? F1 C19 F3 106.1(21) . . ? F2' C19 C18 119.3(25) . . ? F3' C19 C18 118.0(20) . . ? F2 C19 C18 117.5(14) . . ? F1 C19 C18 113.7(13) . . ? F1' C19 C18 113.1(21) . . ? F3 C19 C18 103.7(14) . . ? C21 C20 C22 122.6(6) . . ? C21 C20 Pd1 121.8(6) . . ? C22 C20 Pd1 115.4(5) . . ? C27 C22 C23 116.1(7) . . ? C27 C22 C20 120.7(7) . . ? C23 C22 C20 123.1(7) . . ? C24 C23 C22 121.9(8) . . ? C25 C24 C23 121.2(9) . . ? C24 C25 C26 119.2(8) . . ? C25 C26 C27 119.1(8) . . ? C22 C27 C26 122.4(8) . . ? C33 C28 C29 119.2(8) . . ? C33 C28 P2 120.6(8) . . ? C29 C28 P2 120.0(7) . . ? C28 C29 C30 121.7(10) . . ? C31 C30 C29 118.1(12) . . ? C30 C31 C32 122.4(11) . . ? C31 C32 C33 116.8(10) . . ? C28 C33 C32 121.7(9) . . ? N2 C34 C38 121.3(8) . . ? N2 C34 P2 121.3(7) . . ? C38 C34 P2 117.3(7) . . ? C36 C35 N2 122.8(10) . . ? C37 C36 C35 120.4(10) . . ? C38 C37 C36 117.5(9) . . ? C37 C38 C34 121.8(9) . . ? C44 C39 C40 117.7(8) . . ? C44 C39 P2 119.4(6) . . ? C40 C39 P2 122.8(7) . . ? C41 C40 C39 121.3(9) . . ? C42 C41 C40 120.2(9) . . ? C41 C42 C43 119.6(9) . . ? C42 C43 C44 119.4(10) . . ? C39 C44 C43 121.7(8) . . ? _refine_diff_density_max 0.478 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.061