data_08222013_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H56 Au Cl F3 N2 O P' _chemical_formula_weight 937.28 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' 'N' 'N' 0.0061 0.0033 '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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _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 12.5918(5) _cell_length_b 13.5842(5) _cell_length_c 13.9675(5) _cell_angle_alpha 107.425(2) _cell_angle_beta 92.766(2) _cell_angle_gamma 116.936(2) _cell_volume 1984.13(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.569 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 948 _exptl_absorpt_coefficient_mu 3.865 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.6318 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_process_details 'sadabs' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Kappa apex II' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 18190 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 28.36 _reflns_number_total 9888 _reflns_number_gt 8610 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9888 _refine_ls_number_parameters 473 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0376 _refine_ls_R_factor_gt 0.0284 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0539 _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.595419(10) 0.903370(10) 0.605192(9) 0.01155(4) Uani 1 1 d . . . C2 C 0.3620(3) 0.9075(3) 0.7098(2) 0.0132(6) Uani 1 1 d . . . C3 C 0.2377(3) 0.8528(3) 0.7399(2) 0.0163(6) Uani 1 1 d . . . H3A H 0.1716 0.8053 0.6773 0.020 Uiso 1 1 calc R . . H3B H 0.2355 0.7996 0.7761 0.020 Uiso 1 1 calc R . . C4 C 0.4630(3) 0.9806(3) 0.8096(2) 0.0161(6) Uani 1 1 d . . . H4A H 0.4621 0.9277 0.8456 0.019 Uiso 1 1 calc R . . H4B H 0.5438 1.0166 0.7919 0.019 Uiso 1 1 calc R . . C5 C 0.3642(3) 0.9913(3) 0.6549(2) 0.0150(6) Uani 1 1 d . . . H5A H 0.4434 1.0266 0.6346 0.018 Uiso 1 1 calc R . . H5B H 0.2987 0.9460 0.5918 0.018 Uiso 1 1 calc R . . C6 C 0.2174(3) 0.9512(3) 0.8103(2) 0.0196(7) Uani 1 1 d . . . H6 H 0.1363 0.9149 0.8289 0.024 Uiso 1 1 calc R . . C7 C 0.3180(3) 1.0228(3) 0.9082(2) 0.0227(7) Uani 1 1 d . . . H7A H 0.3154 0.9705 0.9454 0.027 Uiso 1 1 calc R . . H7B H 0.3046 1.0858 0.9538 0.027 Uiso 1 1 calc R . . C8 C 0.4429(3) 1.0785(3) 0.8807(2) 0.0197(6) Uani 1 1 d . . . H8 H 0.5085 1.1248 0.9448 0.024 Uiso 1 1 calc R . . C9 C 0.4457(3) 1.1613(3) 0.8247(3) 0.0213(7) Uani 1 1 d . . . H9A H 0.4327 1.2247 0.8700 0.026 Uiso 1 1 calc R . . H9B H 0.5264 1.1989 0.8072 0.026 Uiso 1 1 calc R . . C10 C 0.3456(3) 1.0897(3) 0.7266(2) 0.0198(7) Uani 1 1 d . . . H10 H 0.3477 1.1436 0.6903 0.024 Uiso 1 1 calc R . . C11 C 0.2199(3) 1.0328(3) 0.7538(3) 0.0220(7) Uani 1 1 d . . . H11A H 0.2049 1.0952 0.7981 0.026 Uiso 1 1 calc R . . H11B H 0.1551 0.9866 0.6903 0.026 Uiso 1 1 calc R . . C12 C 0.3014(3) 0.7070(2) 0.4947(2) 0.0123(6) Uani 1 1 d . . . C13 C 0.3253(3) 0.6016(3) 0.4528(2) 0.0190(6) Uani 1 1 d . . . H13A H 0.4136 0.6317 0.4549 0.023 Uiso 1 1 calc R . . H13B H 0.3011 0.5532 0.4967 0.023 Uiso 1 1 calc R . . C14 C 0.1640(3) 0.6606(3) 0.4887(2) 0.0185(6) Uani 1 1 d . . . H14A H 0.1363 0.6147 0.5344 0.022 Uiso 1 1 calc R . . H14B H 0.1482 0.7282 0.5123 0.022 Uiso 1 1 calc R . . C15 C 0.3409(3) 0.7798(2) 0.4236(2) 0.0139(6) Uani 1 1 d . . . H15A H 0.3271 0.8485 0.4486 0.017 Uiso 1 1 calc R . . H15B H 0.4292 0.8103 0.4254 0.017 Uiso 1 1 calc R . . C16 C 0.2532(3) 0.5248(3) 0.3423(2) 0.0246(7) Uani 1 1 d . . . H16 H 0.2692 0.4567 0.3169 0.030 Uiso 1 1 calc R . . C17 C 0.2940(3) 0.5996(3) 0.2733(2) 0.0225(7) Uani 1 1 d . . . H17A H 0.3823 0.6304 0.2755 0.027 Uiso 1 1 calc R . . H17B H 0.2490 0.5500 0.2013 0.027 Uiso 1 1 calc R . . C18 C 0.2678(3) 0.7024(3) 0.3124(2) 0.0163(6) Uani 1 1 d . . . H18 H 0.2936 0.7511 0.2680 0.020 Uiso 1 1 calc R . . C19 C 0.1171(3) 0.4777(3) 0.3403(3) 0.0288(8) Uani 1 1 d . . . H19A H 0.0692 0.4257 0.2695 0.035 Uiso 1 1 calc R . . H19B H 0.0920 0.4304 0.3852 0.035 Uiso 1 1 calc R . . C20 C 0.0926(3) 0.5815(3) 0.3779(2) 0.0222(7) Uani 1 1 d . . . H20 H 0.0034 0.5503 0.3756 0.027 Uiso 1 1 calc R . . C21 C 0.1313(3) 0.6544(3) 0.3087(2) 0.0200(7) Uani 1 1 d . . . H21A H 0.1140 0.7210 0.3323 0.024 Uiso 1 1 calc R . . H21B H 0.0846 0.6043 0.2372 0.024 Uiso 1 1 calc R . . C22 C 0.3904(3) 0.7003(2) 0.6937(2) 0.0118(6) Uani 1 1 d . . . C23 C 0.2741(3) 0.6215(3) 0.7007(2) 0.0152(6) Uani 1 1 d . . . H23 H 0.2054 0.6221 0.6703 0.018 Uiso 1 1 calc R . . C24 C 0.2555(3) 0.5422(3) 0.7504(2) 0.0177(6) Uani 1 1 d . . . H24 H 0.1755 0.4887 0.7531 0.021 Uiso 1 1 calc R . . C25 C 0.3565(3) 0.5431(3) 0.7960(2) 0.0183(6) Uani 1 1 d . . . C26 C 0.4722(3) 0.6200(3) 0.7903(2) 0.0159(6) Uani 1 1 d . . . H26 H 0.5401 0.6188 0.8214 0.019 Uiso 1 1 calc R . . C27 C 0.4922(2) 0.6996(2) 0.7400(2) 0.0111(5) Uani 1 1 d . . . C28 C 0.3423(3) 0.4620(3) 0.8533(3) 0.0323(9) Uani 1 1 d . . . C29 C 0.6228(2) 0.7787(2) 0.7427(2) 0.0122(6) Uani 1 1 d . . . C30 C 0.6812(3) 0.7388(2) 0.6694(2) 0.0139(6) Uani 1 1 d . . . C31 C 0.8068(3) 0.8036(3) 0.6833(2) 0.0165(6) Uani 1 1 d . . . H31 H 0.8474 0.7741 0.6370 0.020 Uiso 1 1 calc R . . C32 C 0.8740(3) 0.9116(3) 0.7646(2) 0.0157(6) Uani 1 1 d . . . H32 H 0.9599 0.9557 0.7722 0.019 Uiso 1 1 calc R . . C33 C 0.8175(3) 0.9558(2) 0.8347(2) 0.0133(6) Uani 1 1 d . . . C34 C 0.6918(3) 0.8858(3) 0.8237(2) 0.0133(6) Uani 1 1 d . . . H34 H 0.6524 0.9124 0.8733 0.016 Uiso 1 1 calc R . . C35 C 0.6461(3) 0.6266(3) 0.4930(2) 0.0182(6) Uani 1 1 d . . . H35A H 0.6601 0.6966 0.4773 0.027 Uiso 1 1 calc R . . H35B H 0.5826 0.5552 0.4381 0.027 Uiso 1 1 calc R . . H35C H 0.7219 0.6226 0.4980 0.027 Uiso 1 1 calc R . . C36 C 0.8364(3) 1.1487(3) 0.9080(2) 0.0169(6) Uani 1 1 d . . . H36A H 0.7462 1.1077 0.8952 0.020 Uiso 1 1 calc R . . H36B H 0.8608 1.1715 0.8483 0.020 Uiso 1 1 calc R . . C37 C 0.8880(3) 1.2597(3) 1.0041(2) 0.0176(6) Uani 1 1 d . . . H37 H 0.8582 1.2356 1.0628 0.021 Uiso 1 1 calc R . . C38 C 1.0270(3) 1.3187(3) 1.0280(2) 0.0177(6) Uani 1 1 d . . . H38A H 1.0604 1.3875 1.0934 0.021 Uiso 1 1 calc R . . H38B H 1.0586 1.3481 0.9729 0.021 Uiso 1 1 calc R . . C39 C 1.0696(3) 1.2323(3) 1.0368(2) 0.0171(6) Uani 1 1 d . . . H39 H 1.0394 1.2064 1.0946 0.021 Uiso 1 1 calc R . . C40 C 1.0122(3) 1.1236(3) 0.9385(2) 0.0155(6) Uani 1 1 d . . . H40A H 1.0421 1.1470 0.8803 0.019 Uiso 1 1 calc R . . H40B H 1.0376 1.0663 0.9450 0.019 Uiso 1 1 calc R . . C41 C 0.8432(3) 1.3428(3) 0.9911(3) 0.0237(7) Uani 1 1 d . . . H41A H 0.8758 1.4128 1.0543 0.036 Uiso 1 1 calc R . . H41B H 0.7539 1.3018 0.9771 0.036 Uiso 1 1 calc R . . H41C H 0.8712 1.3672 0.9336 0.036 Uiso 1 1 calc R . . C42 C 1.2081(3) 1.2875(3) 1.0599(3) 0.0203(7) Uani 1 1 d . . . H42A H 1.2303 1.2296 1.0679 0.030 Uiso 1 1 calc R . . H42B H 1.2433 1.3572 1.1235 0.030 Uiso 1 1 calc R . . H42C H 1.2397 1.3113 1.0030 0.030 Uiso 1 1 calc R . . C43 C 0.9328(3) 0.7941(3) 0.4397(3) 0.0310(8) Uani 1 1 d . . . C44 C 0.9013(3) 0.8546(3) 0.3840(3) 0.0322(8) Uani 1 1 d . . . H44A H 0.8400 0.7963 0.3210 0.048 Uiso 1 1 calc R . . H44B H 0.9743 0.9080 0.3663 0.048 Uiso 1 1 calc R . . H44C H 0.8680 0.9004 0.4270 0.048 Uiso 1 1 calc R . . Cl1 Cl 0.78471(7) 1.01107(7) 0.57712(6) 0.02160(16) Uani 1 1 d . . . F1 F 0.3905(3) 0.3943(3) 0.8159(3) 0.0907(13) Uani 1 1 d . . . F2 F 0.3936(3) 0.5202(3) 0.9517(2) 0.0901(12) Uani 1 1 d . . . F3 F 0.22647(19) 0.3867(2) 0.84670(18) 0.0432(6) Uani 1 1 d . . . N1 N 0.8791(2) 1.0668(2) 0.91717(19) 0.0145(5) Uani 1 1 d . . . N2 N 0.9546(3) 0.7455(4) 0.4832(3) 0.0492(10) Uani 1 1 d . . . O5 O 0.60795(18) 0.63426(17) 0.58857(16) 0.0178(5) Uani 1 1 d . . . P1 P 0.40516(6) 0.80124(6) 0.62566(6) 0.01070(14) Uani 1 1 d . . . 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 Au1 0.00835(5) 0.01215(5) 0.01543(6) 0.00732(4) 0.00330(4) 0.00451(4) C2 0.0120(13) 0.0144(14) 0.0146(15) 0.0072(12) 0.0031(11) 0.0062(12) C3 0.0139(14) 0.0174(15) 0.0191(16) 0.0100(12) 0.0062(12) 0.0065(13) C4 0.0149(14) 0.0184(15) 0.0160(16) 0.0060(12) 0.0005(12) 0.0093(13) C5 0.0169(14) 0.0177(15) 0.0152(15) 0.0088(12) 0.0061(12) 0.0103(13) C6 0.0186(15) 0.0258(17) 0.0226(17) 0.0110(14) 0.0135(13) 0.0150(14) C7 0.0310(18) 0.0284(18) 0.0198(18) 0.0116(14) 0.0126(15) 0.0209(16) C8 0.0208(15) 0.0224(16) 0.0148(16) 0.0039(13) 0.0015(13) 0.0118(14) C9 0.0228(16) 0.0177(15) 0.0259(18) 0.0078(13) 0.0093(14) 0.0116(14) C10 0.0233(16) 0.0198(16) 0.0230(18) 0.0104(13) 0.0099(14) 0.0138(14) C11 0.0220(16) 0.0296(18) 0.0248(18) 0.0120(14) 0.0112(14) 0.0190(15) C12 0.0137(13) 0.0098(13) 0.0129(15) 0.0056(11) 0.0031(11) 0.0045(11) C13 0.0266(17) 0.0160(15) 0.0183(17) 0.0078(13) 0.0028(13) 0.0127(14) C14 0.0110(14) 0.0255(16) 0.0158(16) 0.0096(13) 0.0032(12) 0.0051(13) C15 0.0144(14) 0.0134(14) 0.0158(15) 0.0074(12) 0.0033(12) 0.0070(12) C16 0.040(2) 0.0148(15) 0.0182(17) 0.0032(13) -0.0002(15) 0.0146(15) C17 0.0286(18) 0.0216(16) 0.0172(17) 0.0056(13) 0.0043(14) 0.0131(15) C18 0.0171(15) 0.0184(15) 0.0127(15) 0.0063(12) 0.0027(12) 0.0077(13) C19 0.0306(19) 0.0173(16) 0.0182(18) 0.0063(14) -0.0041(14) -0.0034(15) C20 0.0146(15) 0.0250(17) 0.0153(17) 0.0082(13) -0.0026(12) 0.0003(14) C21 0.0155(15) 0.0241(16) 0.0170(17) 0.0090(13) -0.0008(12) 0.0065(13) C22 0.0113(13) 0.0114(13) 0.0123(14) 0.0049(11) 0.0032(11) 0.0048(11) C23 0.0108(13) 0.0175(15) 0.0190(16) 0.0095(12) 0.0022(12) 0.0065(12) C24 0.0115(14) 0.0157(15) 0.0228(17) 0.0095(13) 0.0036(12) 0.0025(12) C25 0.0168(15) 0.0185(15) 0.0200(17) 0.0110(13) 0.0037(13) 0.0066(13) C26 0.0145(14) 0.0170(15) 0.0179(16) 0.0089(12) 0.0011(12) 0.0077(12) C27 0.0106(13) 0.0123(13) 0.0098(14) 0.0033(11) 0.0017(11) 0.0056(11) C28 0.0197(17) 0.032(2) 0.048(2) 0.0295(18) 0.0031(16) 0.0057(16) C29 0.0089(13) 0.0142(14) 0.0169(15) 0.0089(12) 0.0002(11) 0.0066(11) C30 0.0149(14) 0.0133(14) 0.0138(15) 0.0056(11) 0.0016(12) 0.0068(12) C31 0.0133(14) 0.0159(14) 0.0232(17) 0.0079(13) 0.0069(12) 0.0086(12) C32 0.0098(13) 0.0161(14) 0.0211(17) 0.0073(12) 0.0017(12) 0.0062(12) C33 0.0119(13) 0.0117(13) 0.0149(15) 0.0057(11) -0.0005(11) 0.0045(12) C34 0.0117(13) 0.0167(14) 0.0131(15) 0.0055(12) 0.0024(11) 0.0081(12) C35 0.0157(14) 0.0154(15) 0.0169(16) 0.0015(12) 0.0030(12) 0.0050(13) C36 0.0129(14) 0.0174(15) 0.0194(16) 0.0057(12) 0.0003(12) 0.0075(13) C37 0.0159(15) 0.0181(15) 0.0174(16) 0.0061(12) 0.0037(12) 0.0074(13) C38 0.0183(15) 0.0117(14) 0.0155(16) 0.0017(12) -0.0001(12) 0.0035(12) C39 0.0152(14) 0.0165(15) 0.0158(16) 0.0052(12) 0.0002(12) 0.0054(13) C40 0.0109(13) 0.0144(14) 0.0172(16) 0.0030(12) -0.0018(12) 0.0052(12) C41 0.0224(16) 0.0162(15) 0.0273(19) 0.0009(13) 0.0011(14) 0.0099(14) C42 0.0147(15) 0.0153(15) 0.0238(18) 0.0056(13) -0.0038(13) 0.0033(13) C43 0.0204(17) 0.038(2) 0.042(2) 0.0173(18) 0.0175(17) 0.0171(17) C44 0.0212(17) 0.041(2) 0.035(2) 0.0117(17) 0.0012(16) 0.0171(17) Cl1 0.0113(3) 0.0258(4) 0.0341(5) 0.0209(4) 0.0085(3) 0.0077(3) F1 0.088(2) 0.101(2) 0.189(4) 0.125(3) 0.090(3) 0.081(2) F2 0.098(2) 0.0604(18) 0.0567(19) 0.0472(16) -0.0385(17) -0.0161(17) F3 0.0265(11) 0.0460(14) 0.0611(16) 0.0440(13) 0.0074(11) 0.0058(11) N1 0.0115(12) 0.0120(12) 0.0156(13) 0.0018(10) -0.0028(10) 0.0046(10) N2 0.036(2) 0.075(3) 0.073(3) 0.052(2) 0.037(2) 0.039(2) O5 0.0138(10) 0.0123(10) 0.0173(11) -0.0009(8) 0.0026(9) 0.0023(9) P1 0.0078(3) 0.0113(3) 0.0130(4) 0.0060(3) 0.0017(3) 0.0036(3) _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 Au1 P1 2.2446(7) . ? Au1 Cl1 2.2912(7) . ? C2 C3 1.541(4) . ? C2 C5 1.543(4) . ? C2 C4 1.550(4) . ? C2 P1 1.875(3) . ? C3 C6 1.538(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C8 1.536(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C10 1.533(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.529(5) . ? C6 C11 1.531(4) . ? C6 H6 1.0000 . ? C7 C8 1.532(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.541(4) . ? C8 H8 1.0000 . ? C9 C10 1.529(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.540(4) . ? C10 H10 1.0000 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C14 1.537(4) . ? C12 C13 1.546(4) . ? C12 C15 1.551(4) . ? C12 P1 1.883(3) . ? C13 C16 1.529(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C20 1.534(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C18 1.540(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C19 1.529(5) . ? C16 C17 1.545(4) . ? C16 H16 1.0000 . ? C17 C18 1.528(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C21 1.529(4) . ? C18 H18 1.0000 . ? C19 C20 1.525(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.529(4) . ? C20 H20 1.0000 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.398(4) . ? C22 C27 1.412(4) . ? C22 P1 1.840(3) . ? C23 C24 1.389(4) . ? C23 H23 0.9500 . ? C24 C25 1.387(4) . ? C24 H24 0.9500 . ? C25 C26 1.380(4) . ? C25 C28 1.499(4) . ? C26 C27 1.395(4) . ? C26 H26 0.9500 . ? C27 C29 1.494(4) . ? C28 F2 1.316(5) . ? C28 F1 1.318(5) . ? C28 F3 1.327(4) . ? C29 C34 1.388(4) . ? C29 C30 1.408(4) . ? C30 O5 1.376(3) . ? C30 C31 1.386(4) . ? C31 C32 1.394(4) . ? C31 H31 0.9500 . ? C32 C33 1.388(4) . ? C32 H32 0.9500 . ? C33 C34 1.400(4) . ? C33 N1 1.420(4) . ? C34 H34 0.9500 . ? C35 O5 1.431(3) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 N1 1.470(4) . ? C36 C37 1.521(4) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C41 1.520(4) . ? C37 C38 1.526(4) . ? C37 H37 1.0000 . ? C38 C39 1.526(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.520(4) . ? C39 C42 1.524(4) . ? C39 H39 1.0000 . ? C40 N1 1.462(4) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 N2 1.126(5) . ? C43 C44 1.444(5) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? 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 P1 Au1 Cl1 176.38(3) . . ? C3 C2 C5 108.9(2) . . ? C3 C2 C4 108.2(2) . . ? C5 C2 C4 108.8(2) . . ? C3 C2 P1 116.6(2) . . ? C5 C2 P1 108.10(19) . . ? C4 C2 P1 106.07(19) . . ? C6 C3 C2 110.0(2) . . ? C6 C3 H3A 109.7 . . ? C2 C3 H3A 109.7 . . ? C6 C3 H3B 109.7 . . ? C2 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? C8 C4 C2 110.6(2) . . ? C8 C4 H4A 109.5 . . ? C2 C4 H4A 109.5 . . ? C8 C4 H4B 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C10 C5 C2 110.0(2) . . ? C10 C5 H5A 109.7 . . ? C2 C5 H5A 109.7 . . ? C10 C5 H5B 109.7 . . ? C2 C5 H5B 109.7 . . ? H5A C5 H5B 108.2 . . ? C7 C6 C11 109.7(3) . . ? C7 C6 C3 109.6(3) . . ? C11 C6 C3 109.5(2) . . ? C7 C6 H6 109.3 . . ? C11 C6 H6 109.3 . . ? C3 C6 H6 109.3 . . ? C6 C7 C8 109.9(2) . . ? C6 C7 H7A 109.7 . . ? C8 C7 H7A 109.7 . . ? C6 C7 H7B 109.7 . . ? C8 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C7 C8 C4 109.5(3) . . ? C7 C8 C9 108.8(3) . . ? C4 C8 C9 109.3(2) . . ? C7 C8 H8 109.7 . . ? C4 C8 H8 109.7 . . ? C9 C8 H8 109.7 . . ? C10 C9 C8 109.3(3) . . ? C10 C9 H9A 109.8 . . ? C8 C9 H9A 109.8 . . ? C10 C9 H9B 109.8 . . ? C8 C9 H9B 109.8 . . ? H9A C9 H9B 108.3 . . ? C9 C10 C5 110.8(3) . . ? C9 C10 C11 109.9(3) . . ? C5 C10 C11 108.6(3) . . ? C9 C10 H10 109.2 . . ? C5 C10 H10 109.2 . . ? C11 C10 H10 109.2 . . ? C6 C11 C10 109.1(3) . . ? C6 C11 H11A 109.9 . . ? C10 C11 H11A 109.9 . . ? C6 C11 H11B 109.9 . . ? C10 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? C14 C12 C13 109.7(2) . . ? C14 C12 C15 107.8(2) . . ? C13 C12 C15 107.5(2) . . ? C14 C12 P1 116.89(19) . . ? C13 C12 P1 106.3(2) . . ? C15 C12 P1 108.29(19) . . ? C16 C13 C12 110.5(2) . . ? C16 C13 H13A 109.5 . . ? C12 C13 H13A 109.5 . . ? C16 C13 H13B 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C20 C14 C12 110.1(2) . . ? C20 C14 H14A 109.6 . . ? C12 C14 H14A 109.6 . . ? C20 C14 H14B 109.6 . . ? C12 C14 H14B 109.6 . . ? H14A C14 H14B 108.2 . . ? C18 C15 C12 110.4(2) . . ? C18 C15 H15A 109.6 . . ? C12 C15 H15A 109.6 . . ? C18 C15 H15B 109.6 . . ? C12 C15 H15B 109.6 . . ? H15A C15 H15B 108.1 . . ? C13 C16 C19 109.0(3) . . ? C13 C16 C17 109.4(3) . . ? C19 C16 C17 110.4(3) . . ? C13 C16 H16 109.4 . . ? C19 C16 H16 109.4 . . ? C17 C16 H16 109.4 . . ? C18 C17 C16 108.7(2) . . ? C18 C17 H17A 109.9 . . ? C16 C17 H17A 109.9 . . ? C18 C17 H17B 109.9 . . ? C16 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? C17 C18 C21 109.8(3) . . ? C17 C18 C15 109.0(3) . . ? C21 C18 C15 110.1(2) . . ? C17 C18 H18 109.3 . . ? C21 C18 H18 109.3 . . ? C15 C18 H18 109.3 . . ? C20 C19 C16 109.3(3) . . ? C20 C19 H19A 109.8 . . ? C16 C19 H19A 109.8 . . ? C20 C19 H19B 109.8 . . ? C16 C19 H19B 109.8 . . ? H19A C19 H19B 108.3 . . ? C19 C20 C21 109.9(3) . . ? C19 C20 C14 110.1(3) . . ? C21 C20 C14 109.3(3) . . ? C19 C20 H20 109.2 . . ? C21 C20 H20 109.2 . . ? C14 C20 H20 109.2 . . ? C20 C21 C18 109.2(3) . . ? C20 C21 H21A 109.8 . . ? C18 C21 H21A 109.8 . . ? C20 C21 H21B 109.8 . . ? C18 C21 H21B 109.8 . . ? H21A C21 H21B 108.3 . . ? C23 C22 C27 118.4(3) . . ? C23 C22 P1 118.9(2) . . ? C27 C22 P1 122.6(2) . . ? C24 C23 C22 122.3(3) . . ? C24 C23 H23 118.8 . . ? C22 C23 H23 118.8 . . ? C25 C24 C23 118.5(3) . . ? C25 C24 H24 120.7 . . ? C23 C24 H24 120.7 . . ? C26 C25 C24 120.3(3) . . ? C26 C25 C28 118.8(3) . . ? C24 C25 C28 120.9(3) . . ? C25 C26 C27 121.8(3) . . ? C25 C26 H26 119.1 . . ? C27 C26 H26 119.1 . . ? C26 C27 C22 118.6(3) . . ? C26 C27 C29 115.3(3) . . ? C22 C27 C29 126.1(2) . . ? F2 C28 F1 107.5(4) . . ? F2 C28 F3 107.1(3) . . ? F1 C28 F3 104.6(3) . . ? F2 C28 C25 112.4(3) . . ? F1 C28 C25 111.9(3) . . ? F3 C28 C25 112.9(3) . . ? C34 C29 C30 119.0(3) . . ? C34 C29 C27 120.6(2) . . ? C30 C29 C27 119.9(2) . . ? O5 C30 C31 124.0(3) . . ? O5 C30 C29 116.7(2) . . ? C31 C30 C29 119.3(3) . . ? C30 C31 C32 120.6(3) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C33 C32 C31 121.1(3) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 117.8(3) . . ? C32 C33 N1 124.3(3) . . ? C34 C33 N1 118.0(2) . . ? C29 C34 C33 122.1(3) . . ? C29 C34 H34 118.9 . . ? C33 C34 H34 118.9 . . ? O5 C35 H35A 109.5 . . ? O5 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O5 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N1 C36 C37 112.2(2) . . ? N1 C36 H36A 109.2 . . ? C37 C36 H36A 109.2 . . ? N1 C36 H36B 109.2 . . ? C37 C36 H36B 109.2 . . ? H36A C36 H36B 107.9 . . ? C41 C37 C36 110.7(3) . . ? C41 C37 C38 112.3(3) . . ? C36 C37 C38 109.3(2) . . ? C41 C37 H37 108.2 . . ? C36 C37 H37 108.2 . . ? C38 C37 H37 108.2 . . ? C37 C38 C39 111.3(2) . . ? C37 C38 H38A 109.4 . . ? C39 C38 H38A 109.4 . . ? C37 C38 H38B 109.4 . . ? C39 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C40 C39 C42 110.7(2) . . ? C40 C39 C38 109.3(3) . . ? C42 C39 C38 113.0(3) . . ? C40 C39 H39 107.9 . . ? C42 C39 H39 107.9 . . ? C38 C39 H39 107.9 . . ? N1 C40 C39 111.5(2) . . ? N1 C40 H40A 109.3 . . ? C39 C40 H40A 109.3 . . ? N1 C40 H40B 109.3 . . ? C39 C40 H40B 109.3 . . ? H40A C40 H40B 108.0 . . ? C37 C41 H41A 109.5 . . ? C37 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C37 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N2 C43 C44 178.4(4) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C33 N1 C40 115.2(2) . . ? C33 N1 C36 112.5(2) . . ? C40 N1 C36 111.6(2) . . ? C30 O5 C35 115.3(2) . . ? C22 P1 C2 104.61(13) . . ? C22 P1 C12 106.83(13) . . ? C2 P1 C12 114.78(13) . . ? C22 P1 Au1 113.38(9) . . ? C2 P1 Au1 108.98(9) . . ? C12 P1 Au1 108.34(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C2 C3 C6 -58.6(3) . . . . ? C4 C2 C3 C6 59.6(3) . . . . ? P1 C2 C3 C6 178.9(2) . . . . ? C3 C2 C4 C8 -59.2(3) . . . . ? C5 C2 C4 C8 58.9(3) . . . . ? P1 C2 C4 C8 175.0(2) . . . . ? C3 C2 C5 C10 59.7(3) . . . . ? C4 C2 C5 C10 -58.0(3) . . . . ? P1 C2 C5 C10 -172.7(2) . . . . ? C2 C3 C6 C7 -60.6(3) . . . . ? C2 C3 C6 C11 59.7(3) . . . . ? C11 C6 C7 C8 -60.4(3) . . . . ? C3 C6 C7 C8 59.8(3) . . . . ? C6 C7 C8 C4 -59.1(3) . . . . ? C6 C7 C8 C9 60.4(3) . . . . ? C2 C4 C8 C7 59.3(3) . . . . ? C2 C4 C8 C9 -59.8(3) . . . . ? C7 C8 C9 C10 -60.2(3) . . . . ? C4 C8 C9 C10 59.4(3) . . . . ? C8 C9 C10 C5 -59.7(3) . . . . ? C8 C9 C10 C11 60.3(3) . . . . ? C2 C5 C10 C9 59.4(3) . . . . ? C2 C5 C10 C11 -61.3(3) . . . . ? C7 C6 C11 C10 59.4(3) . . . . ? C3 C6 C11 C10 -60.9(3) . . . . ? C9 C10 C11 C6 -59.7(3) . . . . ? C5 C10 C11 C6 61.6(3) . . . . ? C14 C12 C13 C16 57.7(3) . . . . ? C15 C12 C13 C16 -59.3(3) . . . . ? P1 C12 C13 C16 -175.1(2) . . . . ? C13 C12 C14 C20 -56.5(3) . . . . ? C15 C12 C14 C20 60.3(3) . . . . ? P1 C12 C14 C20 -177.6(2) . . . . ? C14 C12 C15 C18 -58.7(3) . . . . ? C13 C12 C15 C18 59.5(3) . . . . ? P1 C12 C15 C18 173.98(19) . . . . ? C12 C13 C16 C19 -59.9(3) . . . . ? C12 C13 C16 C17 60.9(3) . . . . ? C13 C16 C17 C18 -60.8(3) . . . . ? C19 C16 C17 C18 59.1(3) . . . . ? C16 C17 C18 C21 -59.8(3) . . . . ? C16 C17 C18 C15 60.9(3) . . . . ? C12 C15 C18 C17 -61.5(3) . . . . ? C12 C15 C18 C21 59.0(3) . . . . ? C13 C16 C19 C20 61.2(3) . . . . ? C17 C16 C19 C20 -59.0(3) . . . . ? C16 C19 C20 C21 59.5(3) . . . . ? C16 C19 C20 C14 -61.0(3) . . . . ? C12 C14 C20 C19 58.7(3) . . . . ? C12 C14 C20 C21 -62.1(3) . . . . ? C19 C20 C21 C18 -60.5(3) . . . . ? C14 C20 C21 C18 60.5(3) . . . . ? C17 C18 C21 C20 60.9(3) . . . . ? C15 C18 C21 C20 -59.2(3) . . . . ? C27 C22 C23 C24 -0.7(4) . . . . ? P1 C22 C23 C24 179.7(2) . . . . ? C22 C23 C24 C25 1.0(4) . . . . ? C23 C24 C25 C26 -1.0(5) . . . . ? C23 C24 C25 C28 178.2(3) . . . . ? C24 C25 C26 C27 0.6(5) . . . . ? C28 C25 C26 C27 -178.6(3) . . . . ? C25 C26 C27 C22 -0.2(4) . . . . ? C25 C26 C27 C29 178.7(3) . . . . ? C23 C22 C27 C26 0.2(4) . . . . ? P1 C22 C27 C26 179.8(2) . . . . ? C23 C22 C27 C29 -178.5(3) . . . . ? P1 C22 C27 C29 1.1(4) . . . . ? C26 C25 C28 F2 63.4(4) . . . . ? C24 C25 C28 F2 -115.8(4) . . . . ? C26 C25 C28 F1 -57.6(5) . . . . ? C24 C25 C28 F1 123.1(4) . . . . ? C26 C25 C28 F3 -175.3(3) . . . . ? C24 C25 C28 F3 5.4(5) . . . . ? C26 C27 C29 C34 -87.7(3) . . . . ? C22 C27 C29 C34 91.1(4) . . . . ? C26 C27 C29 C30 84.6(3) . . . . ? C22 C27 C29 C30 -96.6(3) . . . . ? C34 C29 C30 O5 -177.7(3) . . . . ? C27 C29 C30 O5 9.9(4) . . . . ? C34 C29 C30 C31 3.9(4) . . . . ? C27 C29 C30 C31 -168.5(3) . . . . ? O5 C30 C31 C32 177.0(3) . . . . ? C29 C30 C31 C32 -4.7(5) . . . . ? C30 C31 C32 C33 1.3(5) . . . . ? C31 C32 C33 C34 2.9(4) . . . . ? C31 C32 C33 N1 -177.6(3) . . . . ? C30 C29 C34 C33 0.3(4) . . . . ? C27 C29 C34 C33 172.7(3) . . . . ? C32 C33 C34 C29 -3.7(4) . . . . ? N1 C33 C34 C29 176.8(3) . . . . ? N1 C36 C37 C41 179.2(2) . . . . ? N1 C36 C37 C38 55.1(3) . . . . ? C41 C37 C38 C39 -177.9(3) . . . . ? C36 C37 C38 C39 -54.7(3) . . . . ? C37 C38 C39 C40 55.8(3) . . . . ? C37 C38 C39 C42 179.6(3) . . . . ? C42 C39 C40 N1 177.9(3) . . . . ? C38 C39 C40 N1 -57.1(3) . . . . ? C32 C33 N1 C40 -12.5(4) . . . . ? C34 C33 N1 C40 167.0(3) . . . . ? C32 C33 N1 C36 117.0(3) . . . . ? C34 C33 N1 C36 -63.5(3) . . . . ? C39 C40 N1 C33 -171.8(3) . . . . ? C39 C40 N1 C36 58.3(3) . . . . ? C37 C36 N1 C33 171.1(2) . . . . ? C37 C36 N1 C40 -57.6(3) . . . . ? C31 C30 O5 C35 -34.7(4) . . . . ? C29 C30 O5 C35 147.0(3) . . . . ? C23 C22 P1 C2 68.9(2) . . . . ? C27 C22 P1 C2 -110.7(2) . . . . ? C23 C22 P1 C12 -53.2(2) . . . . ? C27 C22 P1 C12 127.2(2) . . . . ? C23 C22 P1 Au1 -172.47(19) . . . . ? C27 C22 P1 Au1 7.9(3) . . . . ? C3 C2 P1 C22 -53.6(2) . . . . ? C5 C2 P1 C22 -176.57(19) . . . . ? C4 C2 P1 C22 66.8(2) . . . . ? C3 C2 P1 C12 63.1(2) . . . . ? C5 C2 P1 C12 -59.8(2) . . . . ? C4 C2 P1 C12 -176.43(18) . . . . ? C3 C2 P1 Au1 -175.19(19) . . . . ? C5 C2 P1 Au1 61.9(2) . . . . ? C4 C2 P1 Au1 -54.7(2) . . . . ? C14 C12 P1 C22 76.3(2) . . . . ? C13 C12 P1 C22 -46.5(2) . . . . ? C15 C12 P1 C22 -161.81(18) . . . . ? C14 C12 P1 C2 -39.2(3) . . . . ? C13 C12 P1 C2 -162.02(18) . . . . ? C15 C12 P1 C2 82.7(2) . . . . ? C14 C12 P1 Au1 -161.22(19) . . . . ? C13 C12 P1 Au1 75.94(19) . . . . ? C15 C12 P1 Au1 -39.32(19) . . . . ? Cl1 Au1 P1 C22 167.6(5) . . . . ? Cl1 Au1 P1 C2 -76.3(5) . . . . ? Cl1 Au1 P1 C12 49.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.900 _refine_diff_density_min -0.749 _refine_diff_density_rms 0.120