# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Reau, Regis' _publ_contact_author_email regis.reau@univ-rennes1.fr _publ_section_title ; Phosphole-based pi-conjugated electroluminescent materials for OLEDs ; loop_ _publ_author_name R.Reau M.Hissler D.Joly V.Deborde D.Tondelier B.Geffroy # Attachment '- 3bcif.cif' data_presq _database_code_depnum_ccdc_archive 'CCDC 765609' #TrackingRef '- 3bcif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H39 Au Cl P' _chemical_formula_sum 'C44 H39 Au Cl P' _chemical_formula_weight 831.14 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' 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.2536(9) _cell_length_b 25.600(3) _cell_length_c 13.7924(14) _cell_angle_alpha 90.00 _cell_angle_beta 98.022(3) _cell_angle_gamma 90.00 _cell_volume 3934.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 1.59 _cell_measurement_theta_max 26.56 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1656 _exptl_absorpt_coefficient_mu 3.875 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3127 _exptl_absorpt_correction_T_max 0.9254 _exptl_absorpt_process_details 'Sheldrick,G.M.(2002).SADABS BrukerAXS Inc.' _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 ccd _diffrn_measurement_method none _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 31372 _diffrn_reflns_av_R_equivalents 0.0717 _diffrn_reflns_av_sigmaI/netI 0.0779 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 26.56 _reflns_number_total 8060 _reflns_number_gt 6332 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0750P)^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 8060 _refine_ls_number_parameters 424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0461 _refine_ls_wR_factor_ref 0.1328 _refine_ls_wR_factor_gt 0.1266 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _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 0.668832(19) 0.030932(10) 0.273880(15) 0.01233(10) Uani 1 1 d . . . Cl1 Cl 0.86905(13) 0.05026(7) 0.28267(11) 0.0202(4) Uani 1 1 d . . . P1 P 0.47420(14) 0.01089(7) 0.25220(11) 0.0111(3) Uani 1 1 d . . . C1 C 0.3673(5) 0.0629(2) 0.2669(4) 0.0113(13) Uani 1 1 d . . . C2 C 0.3002(5) 0.0477(3) 0.3358(4) 0.0125(13) Uani 1 1 d . . . C3 C 0.1987(5) 0.0792(3) 0.3676(4) 0.0168(14) Uani 1 1 d . . . H3A H 0.1275 0.0765 0.3168 0.020 Uiso 1 1 calc R . . H3B H 0.2226 0.1164 0.3733 0.020 Uiso 1 1 calc R . . C4 C 0.1649(6) 0.0603(3) 0.4662(5) 0.0224(16) Uani 1 1 d . . . H4A H 0.2297 0.0695 0.5196 0.027 Uiso 1 1 calc R . . H4B H 0.0904 0.0780 0.4791 0.027 Uiso 1 1 calc R . . C5 C 0.1462(6) 0.0016(3) 0.4639(5) 0.0222(16) Uani 1 1 d . . . H5A H 0.1133 -0.0096 0.5235 0.027 Uiso 1 1 calc R . . H5B H 0.0878 -0.0080 0.4062 0.027 Uiso 1 1 calc R . . C6 C 0.2637(6) -0.0257(3) 0.4588(4) 0.0175(15) Uani 1 1 d . . . H6A H 0.2482 -0.0634 0.4462 0.021 Uiso 1 1 calc R . . H6B H 0.3151 -0.0225 0.5229 0.021 Uiso 1 1 calc R . . C7 C 0.3301(5) -0.0039(3) 0.3798(4) 0.0126(13) Uani 1 1 d . . . C8 C 0.4184(5) -0.0308(2) 0.3422(4) 0.0125(13) Uani 1 1 d . . . C9 C 0.4616(5) -0.0839(3) 0.3670(4) 0.0116(13) Uani 1 1 d . . . C10 C 0.4544(5) -0.1228(3) 0.2942(4) 0.0134(13) Uani 1 1 d . . . H10 H 0.4269 -0.1142 0.2278 0.016 Uiso 1 1 calc R . . C11 C 0.4873(5) -0.1732(3) 0.3194(4) 0.0110(13) Uani 1 1 d . . . C12 C 0.4852(5) -0.2211(3) 0.2550(4) 0.0157(14) Uani 1 1 d . . . C13 C 0.5286(5) -0.2642(3) 0.3281(4) 0.0152(14) Uani 1 1 d . . . C14 C 0.5441(5) -0.3162(3) 0.3121(4) 0.0159(14) Uani 1 1 d . . . H14 H 0.5291 -0.3301 0.2477 0.019 Uiso 1 1 calc R . . C15 C 0.5826(5) -0.3489(3) 0.3925(5) 0.0184(14) Uani 1 1 d . . . H15 H 0.5925 -0.3853 0.3825 0.022 Uiso 1 1 calc R . . C16 C 0.6066(5) -0.3279(3) 0.4874(5) 0.0182(14) Uani 1 1 d . . . H16 H 0.6326 -0.3501 0.5414 0.022 Uiso 1 1 calc R . . C17 C 0.5923(5) -0.2752(3) 0.5022(4) 0.0177(15) Uani 1 1 d . . . H17 H 0.6088 -0.2610 0.5663 0.021 Uiso 1 1 calc R . . C18 C 0.5536(5) -0.2429(3) 0.4232(4) 0.0146(14) Uani 1 1 d . . . C19 C 0.5286(5) -0.1867(3) 0.4180(4) 0.0124(13) Uani 1 1 d . . . C20 C 0.5370(5) -0.1478(3) 0.4911(4) 0.0140(14) Uani 1 1 d . . . H20 H 0.5657 -0.1561 0.5574 0.017 Uiso 1 1 calc R . . C21 C 0.5030(5) -0.0981(3) 0.4647(4) 0.0146(13) Uani 1 1 d . . . H21 H 0.5073 -0.0720 0.5141 0.018 Uiso 1 1 calc R . . C22 C 0.5722(6) -0.2148(3) 0.1779(4) 0.0236(16) Uani 1 1 d . . . H22A H 0.5691 -0.2462 0.1371 0.035 Uiso 1 1 calc R . . H22B H 0.6541 -0.2098 0.2114 0.035 Uiso 1 1 calc R . . H22C H 0.5483 -0.1844 0.1366 0.035 Uiso 1 1 calc R . . C23 C 0.3579(6) -0.2326(3) 0.2027(5) 0.0208(15) Uani 1 1 d . . . H23A H 0.3598 -0.2636 0.1614 0.031 Uiso 1 1 calc R . . H23B H 0.3289 -0.2026 0.1619 0.031 Uiso 1 1 calc R . . H23C H 0.3041 -0.2388 0.2515 0.031 Uiso 1 1 calc R . . C24 C 0.3549(5) 0.1109(3) 0.2088(4) 0.0123(13) Uani 1 1 d . . . C25 C 0.4494(5) 0.1463(3) 0.2103(4) 0.0123(13) Uani 1 1 d . . . H25 H 0.5247 0.1390 0.2481 0.015 Uiso 1 1 calc R . . C26 C 0.4335(5) 0.1920(3) 0.1566(4) 0.0121(13) Uani 1 1 d . . . C27 C 0.5206(5) 0.2369(3) 0.1484(4) 0.0131(13) Uani 1 1 d . . . C28 C 0.4455(6) 0.2740(3) 0.0780(4) 0.0169(14) Uani 1 1 d . . . C29 C 0.4780(6) 0.3203(3) 0.0380(4) 0.0191(15) Uani 1 1 d . . . H29 H 0.5573 0.3335 0.0530 0.023 Uiso 1 1 calc R . . C30 C 0.3912(6) 0.3475(3) -0.0252(5) 0.0253(16) Uani 1 1 d . . . H30 H 0.4120 0.3796 -0.0530 0.030 Uiso 1 1 calc R . . C31 C 0.2769(6) 0.3285(3) -0.0477(5) 0.0194(15) Uani 1 1 d . . . H31 H 0.2196 0.3481 -0.0900 0.023 Uiso 1 1 calc R . . C32 C 0.2427(6) 0.2813(3) -0.0101(4) 0.0170(14) Uani 1 1 d . . . H32 H 0.1634 0.2683 -0.0263 0.020 Uiso 1 1 calc R . . C33 C 0.3291(5) 0.2535(3) 0.0523(4) 0.0138(13) Uani 1 1 d . . . C34 C 0.3216(5) 0.2030(3) 0.1005(4) 0.0127(13) Uani 1 1 d . . . C35 C 0.2271(5) 0.1679(3) 0.0974(4) 0.0171(14) Uani 1 1 d . . . H35 H 0.1522 0.1750 0.0587 0.021 Uiso 1 1 calc R . . C36 C 0.2446(5) 0.1219(3) 0.1524(4) 0.0158(14) Uani 1 1 d . . . H36 H 0.1803 0.0978 0.1515 0.019 Uiso 1 1 calc R . . C37 C 0.6338(6) 0.2186(3) 0.1065(5) 0.0259(17) Uani 1 1 d . . . H37A H 0.6804 0.1951 0.1534 0.039 Uiso 1 1 calc R . . H37B H 0.6828 0.2490 0.0948 0.039 Uiso 1 1 calc R . . H37C H 0.6100 0.2000 0.0447 0.039 Uiso 1 1 calc R . . C38 C 0.5560(7) 0.2640(3) 0.2486(5) 0.0262(17) Uani 1 1 d . . . H38A H 0.4834 0.2755 0.2742 0.039 Uiso 1 1 calc R . . H38B H 0.6069 0.2943 0.2404 0.039 Uiso 1 1 calc R . . H38C H 0.6000 0.2393 0.2946 0.039 Uiso 1 1 calc R . . C39 C 0.4311(5) -0.0198(2) 0.1339(4) 0.0124(13) Uani 1 1 d . . . C40 C 0.3132(6) -0.0183(3) 0.0887(5) 0.0219(16) Uani 1 1 d . . . H40 H 0.2555 0.0022 0.1158 0.026 Uiso 1 1 calc R . . C41 C 0.2799(6) -0.0469(3) 0.0036(5) 0.0242(16) Uani 1 1 d . . . H41 H 0.1997 -0.0452 -0.0286 0.029 Uiso 1 1 calc R . . C42 C 0.3640(7) -0.0780(3) -0.0347(5) 0.0267(17) Uani 1 1 d . . . H42 H 0.3402 -0.0988 -0.0911 0.032 Uiso 1 1 calc R . . C43 C 0.4820(6) -0.0785(3) 0.0097(4) 0.0225(16) Uani 1 1 d . . . H43 H 0.5398 -0.0989 -0.0174 0.027 Uiso 1 1 calc R . . C44 C 0.5161(6) -0.0496(3) 0.0935(4) 0.0197(15) Uani 1 1 d . . . H44 H 0.5973 -0.0499 0.1236 0.024 Uiso 1 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 Au1 0.01124(15) 0.01584(17) 0.01002(13) 0.00018(9) 0.00187(9) -0.00104(10) Cl1 0.0131(8) 0.0290(10) 0.0184(7) -0.0008(7) 0.0016(6) -0.0056(7) P1 0.0112(8) 0.0129(9) 0.0093(7) -0.0003(6) 0.0019(6) -0.0012(6) C1 0.014(3) 0.008(3) 0.012(3) -0.001(2) -0.001(2) -0.008(2) C2 0.008(3) 0.015(4) 0.014(3) -0.004(2) 0.001(2) -0.005(2) C3 0.013(3) 0.016(4) 0.022(3) 0.001(3) 0.004(2) -0.002(3) C4 0.017(3) 0.031(5) 0.022(3) 0.001(3) 0.009(3) 0.002(3) C5 0.018(3) 0.035(5) 0.015(3) 0.004(3) 0.007(3) 0.006(3) C6 0.017(3) 0.023(4) 0.013(3) 0.005(3) 0.004(2) 0.000(3) C7 0.009(3) 0.018(4) 0.010(3) -0.001(2) -0.001(2) 0.000(2) C8 0.012(3) 0.015(4) 0.010(3) 0.001(2) -0.002(2) -0.006(2) C9 0.005(3) 0.019(4) 0.011(3) 0.000(2) 0.002(2) 0.000(2) C10 0.015(3) 0.017(4) 0.009(3) 0.003(2) 0.004(2) 0.001(3) C11 0.005(3) 0.020(4) 0.009(3) 0.004(2) 0.003(2) -0.004(2) C12 0.016(3) 0.019(4) 0.012(3) 0.000(3) 0.003(2) 0.001(3) C13 0.011(3) 0.023(4) 0.012(3) 0.005(3) 0.005(2) 0.002(3) C14 0.015(3) 0.016(4) 0.017(3) -0.003(3) 0.006(2) 0.002(3) C15 0.007(3) 0.015(4) 0.033(4) 0.000(3) 0.004(3) 0.001(3) C16 0.013(3) 0.021(4) 0.021(3) 0.005(3) 0.002(2) 0.008(3) C17 0.013(3) 0.028(4) 0.011(3) 0.000(3) 0.000(2) 0.005(3) C18 0.008(3) 0.027(4) 0.009(3) 0.000(3) 0.004(2) 0.002(3) C19 0.005(3) 0.020(4) 0.012(3) 0.003(2) 0.002(2) -0.001(2) C20 0.011(3) 0.023(4) 0.008(3) 0.001(2) 0.000(2) -0.001(3) C21 0.013(3) 0.018(4) 0.013(3) 0.000(3) 0.001(2) -0.003(3) C22 0.034(4) 0.026(4) 0.013(3) 0.003(3) 0.010(3) 0.008(3) C23 0.022(4) 0.020(4) 0.019(3) -0.005(3) -0.004(3) 0.002(3) C24 0.017(3) 0.009(3) 0.011(3) 0.001(2) 0.004(2) -0.003(2) C25 0.010(3) 0.019(4) 0.008(3) -0.002(2) 0.000(2) 0.000(2) C26 0.013(3) 0.015(4) 0.009(3) 0.001(2) 0.005(2) -0.003(3) C27 0.013(3) 0.010(4) 0.015(3) 0.002(2) 0.000(2) 0.002(2) C28 0.022(3) 0.017(4) 0.011(3) 0.004(3) 0.000(2) -0.001(3) C29 0.015(3) 0.022(4) 0.020(3) 0.002(3) 0.001(3) -0.004(3) C30 0.033(4) 0.021(4) 0.023(3) 0.008(3) 0.004(3) -0.007(3) C31 0.021(4) 0.016(4) 0.021(3) 0.002(3) 0.003(3) 0.009(3) C32 0.014(3) 0.024(4) 0.013(3) 0.000(3) 0.003(2) 0.003(3) C33 0.016(3) 0.016(4) 0.011(3) -0.001(2) 0.004(2) 0.002(3) C34 0.014(3) 0.020(4) 0.005(2) 0.004(2) 0.003(2) 0.003(3) C35 0.015(3) 0.019(4) 0.017(3) 0.002(3) -0.002(2) 0.000(3) C36 0.015(3) 0.017(4) 0.016(3) 0.003(3) 0.004(2) -0.005(3) C37 0.018(4) 0.021(4) 0.039(4) 0.008(3) 0.002(3) -0.002(3) C38 0.036(4) 0.019(4) 0.020(3) 0.002(3) -0.009(3) -0.008(3) C39 0.016(3) 0.011(4) 0.010(3) 0.001(2) 0.002(2) -0.005(2) C40 0.023(4) 0.025(4) 0.019(3) -0.004(3) 0.005(3) -0.005(3) C41 0.027(4) 0.022(4) 0.022(3) -0.001(3) -0.003(3) -0.013(3) C42 0.045(5) 0.023(4) 0.013(3) -0.008(3) 0.006(3) -0.012(3) C43 0.034(4) 0.021(4) 0.014(3) 0.002(3) 0.011(3) -0.007(3) C44 0.024(4) 0.024(4) 0.012(3) 0.001(3) 0.007(3) -0.002(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 2.2287(15) . ? Au1 Cl1 2.2934(15) . ? P1 C8 1.815(6) . ? P1 C39 1.815(6) . ? P1 C1 1.824(7) . ? C1 C2 1.351(8) . ? C1 C24 1.463(8) . ? C2 C7 1.472(9) . ? C2 C3 1.512(9) . ? C3 C4 1.539(9) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.518(11) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.506(9) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.512(8) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.369(9) . ? C8 C9 1.467(9) . ? C9 C10 1.409(8) . ? C9 C21 1.411(8) . ? C10 C11 1.374(9) . ? C10 H10 0.9500 . ? C11 C19 1.417(7) . ? C11 C12 1.511(9) . ? C12 C13 1.530(8) . ? C12 C23 1.540(8) . ? C12 C22 1.550(9) . ? C13 C14 1.364(9) . ? C13 C18 1.412(8) . ? C14 C15 1.409(9) . ? C14 H14 0.9500 . ? C15 C16 1.405(9) . ? C15 H15 0.9500 . ? C16 C17 1.379(10) . ? C16 H16 0.9500 . ? C17 C18 1.388(9) . ? C17 H17 0.9500 . ? C18 C19 1.466(9) . ? C19 C20 1.412(9) . ? C20 C21 1.363(9) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.395(8) . ? C24 C36 1.398(8) . ? C25 C26 1.382(9) . ? C25 H25 0.9500 . ? C26 C34 1.412(8) . ? C26 C27 1.527(9) . ? C27 C28 1.526(8) . ? C27 C37 1.543(9) . ? C27 C38 1.547(8) . ? C28 C29 1.378(9) . ? C28 C33 1.409(9) . ? C29 C30 1.400(9) . ? C29 H29 0.9500 . ? C30 C31 1.369(9) . ? C30 H30 0.9500 . ? C31 C32 1.391(9) . ? C31 H31 0.9500 . ? C32 C33 1.400(8) . ? C32 H32 0.9500 . ? C33 C34 1.463(9) . ? C34 C35 1.388(9) . ? C35 C36 1.400(9) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.386(9) . ? C39 C44 1.398(9) . ? C40 C41 1.390(9) . ? C40 H40 0.9500 . ? C41 C42 1.396(10) . ? C41 H41 0.9500 . ? C42 C43 1.383(10) . ? C42 H42 0.9500 . ? C43 C44 1.381(9) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? 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 175.27(5) . . ? C8 P1 C39 106.6(3) . . ? C8 P1 C1 93.2(3) . . ? C39 P1 C1 108.6(3) . . ? C8 P1 Au1 118.11(19) . . ? C39 P1 Au1 110.8(2) . . ? C1 P1 Au1 117.9(2) . . ? C2 C1 C24 127.4(6) . . ? C2 C1 P1 108.1(5) . . ? C24 C1 P1 124.5(4) . . ? C1 C2 C7 115.5(6) . . ? C1 C2 C3 124.7(6) . . ? C7 C2 C3 119.8(5) . . ? C2 C3 C4 112.3(5) . . ? C2 C3 H3A 109.1 . . ? C4 C3 H3A 109.1 . . ? C2 C3 H3B 109.1 . . ? C4 C3 H3B 109.1 . . ? H3A C3 H3B 107.9 . . ? C5 C4 C3 110.0(5) . . ? C5 C4 H4A 109.7 . . ? C3 C4 H4A 109.7 . . ? C5 C4 H4B 109.7 . . ? C3 C4 H4B 109.7 . . ? H4A C4 H4B 108.2 . . ? C6 C5 C4 110.0(6) . . ? C6 C5 H5A 109.7 . . ? C4 C5 H5A 109.7 . . ? C6 C5 H5B 109.7 . . ? C4 C5 H5B 109.7 . . ? H5A C5 H5B 108.2 . . ? C5 C6 C7 112.8(5) . . ? C5 C6 H6A 109.0 . . ? C7 C6 H6A 109.0 . . ? C5 C6 H6B 109.0 . . ? C7 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? C8 C7 C2 115.6(5) . . ? C8 C7 C6 123.0(6) . . ? C2 C7 C6 121.4(5) . . ? C7 C8 C9 127.8(6) . . ? C7 C8 P1 107.6(5) . . ? C9 C8 P1 124.7(5) . . ? C10 C9 C21 118.4(6) . . ? C10 C9 C8 120.3(5) . . ? C21 C9 C8 121.1(5) . . ? C11 C10 C9 119.9(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C19 120.8(6) . . ? C10 C11 C12 129.1(5) . . ? C19 C11 C12 110.1(5) . . ? C11 C12 C13 102.7(5) . . ? C11 C12 C23 111.5(5) . . ? C13 C12 C23 111.2(5) . . ? C11 C12 C22 111.1(5) . . ? C13 C12 C22 110.7(5) . . ? C23 C12 C22 109.5(5) . . ? C14 C13 C18 120.9(6) . . ? C14 C13 C12 129.3(6) . . ? C18 C13 C12 109.8(6) . . ? C13 C14 C15 119.0(6) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? C16 C15 C14 120.2(6) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 120.1(6) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C18 119.8(6) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C13 120.0(7) . . ? C17 C18 C19 131.2(6) . . ? C13 C18 C19 108.8(5) . . ? C20 C19 C11 119.6(6) . . ? C20 C19 C18 131.7(5) . . ? C11 C19 C18 108.7(5) . . ? C21 C20 C19 118.6(5) . . ? C21 C20 H20 120.7 . . ? C19 C20 H20 120.7 . . ? C20 C21 C9 122.6(6) . . ? C20 C21 H21 118.7 . . ? C9 C21 H21 118.7 . . ? C12 C22 H22A 109.5 . . ? C12 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C12 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C12 C23 H23A 109.5 . . ? C12 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C12 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C36 119.5(6) . . ? C25 C24 C1 121.5(5) . . ? C36 C24 C1 119.0(5) . . ? C26 C25 C24 120.0(5) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C34 120.1(6) . . ? C25 C26 C27 129.9(5) . . ? C34 C26 C27 109.9(5) . . ? C28 C27 C26 102.2(5) . . ? C28 C27 C37 111.4(5) . . ? C26 C27 C37 111.7(5) . . ? C28 C27 C38 109.9(5) . . ? C26 C27 C38 111.0(5) . . ? C37 C27 C38 110.3(5) . . ? C29 C28 C33 120.6(6) . . ? C29 C28 C27 129.4(6) . . ? C33 C28 C27 109.9(5) . . ? C28 C29 C30 118.4(6) . . ? C28 C29 H29 120.8 . . ? C30 C29 H29 120.8 . . ? C31 C30 C29 121.1(7) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C30 C31 C32 121.6(6) . . ? C30 C31 H31 119.2 . . ? C32 C31 H31 119.2 . . ? C31 C32 C33 117.8(6) . . ? C31 C32 H32 121.1 . . ? C33 C32 H32 121.1 . . ? C32 C33 C28 120.4(6) . . ? C32 C33 C34 130.5(6) . . ? C28 C33 C34 109.0(5) . . ? C35 C34 C26 120.6(6) . . ? C35 C34 C33 130.6(5) . . ? C26 C34 C33 108.8(5) . . ? C34 C35 C36 118.6(5) . . ? C34 C35 H35 120.7 . . ? C36 C35 H35 120.7 . . ? C24 C36 C35 121.2(6) . . ? C24 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C27 C37 H37A 109.5 . . ? C27 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C27 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C27 C38 H38A 109.5 . . ? C27 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C27 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C44 120.1(6) . . ? C40 C39 P1 120.7(5) . . ? C44 C39 P1 118.9(4) . . ? C39 C40 C41 119.6(7) . . ? C39 C40 H40 120.2 . . ? C41 C40 H40 120.2 . . ? C40 C41 C42 120.2(6) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C43 C42 C41 119.8(6) . . ? C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C44 C43 C42 120.2(7) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C43 C44 C39 120.1(6) . . ? C43 C44 H44 120.0 . . ? C39 C44 H44 120.0 . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 26.56 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.284 _refine_diff_density_min -2.328 _refine_diff_density_rms 0.253