# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Manabu HOSHINO' 'Youkoh Kaizu' 'Takuhiro Otsuka' 'Shintaro Sonoda' _publ_contact_author_name 'Manabu HOSHINO' _publ_contact_author_email UEKUSA@CMS.TITECH.AC.JP _publ_section_title ; Photocrystallographic Analysis for Elucidation of the Effect of the Crystal Packing for the Molecular Structure and the Photophysical Property of [AuCl(PPh3)2] ; # Attachment 'cif_file.cif' data_177Koff _database_code_depnum_ccdc_archive 'CCDC 708777' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8650(2) _cell_length_b 11.83530(10) _cell_length_c 14.2085(2) _cell_angle_alpha 113.3174(10) _cell_angle_beta 95.3078(8) _cell_angle_gamma 109.5354(9) _cell_volume 1526.96(4) _cell_formula_units_Z 2 _cell_measurement_temperature 177(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 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.034 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.753 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 177(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44680 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.0155 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.33 _reflns_number_total 10782 _reflns_number_gt 10722 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0055P)^2^+1.0933P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10782 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0147 _refine_ls_R_factor_gt 0.0145 _refine_ls_wR_factor_ref 0.0361 _refine_ls_wR_factor_gt 0.0360 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.004 _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 0.211438(5) 0.244540(5) 0.275229(4) 0.02069(2) Uani 1 1 d . . . P1 P 0.30664(3) 0.09583(3) 0.27626(3) 0.01934(6) Uani 1 1 d . . . C111 C 0.25575(13) 0.00315(13) 0.35163(10) 0.0201(2) Uani 1 1 d . . . C112 C 0.34139(15) -0.04308(16) 0.39011(12) 0.0266(3) Uani 1 1 d . . . H112 H 0.430(2) -0.024(2) 0.3771(17) 0.032 Uiso 1 1 d . . . C113 C 0.30013(16) -0.11437(17) 0.44718(13) 0.0302(3) Uani 1 1 d . . . H113 H 0.354(2) -0.147(2) 0.4705(18) 0.036 Uiso 1 1 d . . . C114 C 0.17348(16) -0.13940(15) 0.46669(13) 0.0293(3) Uani 1 1 d . . . H114 H 0.146(2) -0.186(2) 0.5073(17) 0.035 Uiso 1 1 d . . . C115 C 0.08832(15) -0.09350(15) 0.42911(13) 0.0280(3) Uani 1 1 d . . . H115 H 0.002(2) -0.110(2) 0.4435(17) 0.034 Uiso 1 1 d . . . C116 C 0.12886(14) -0.02186(14) 0.37203(11) 0.0237(2) Uani 1 1 d . . . H116 H 0.071(2) 0.011(2) 0.3512(16) 0.028 Uiso 1 1 d . . . C121 C 0.29028(14) -0.02850(14) 0.14367(11) 0.0239(2) Uani 1 1 d . . . C122 C 0.2805(2) -0.15686(17) 0.12071(14) 0.0430(4) Uani 1 1 d . . . H122 H 0.277(3) -0.185(3) 0.175(2) 0.052 Uiso 1 1 d . . . C123 C 0.2747(3) -0.24491(19) 0.01834(17) 0.0542(6) Uani 1 1 d . . . H123 H 0.267(3) -0.332(3) 0.004(2) 0.065 Uiso 1 1 d . . . C124 C 0.2777(2) -0.2066(2) -0.06089(15) 0.0477(5) Uani 1 1 d . . . H124 H 0.272(3) -0.268(3) -0.131(2) 0.057 Uiso 1 1 d . . . C125 C 0.2865(3) -0.0799(3) -0.03878(16) 0.0537(6) Uani 1 1 d . . . H125 H 0.292(3) -0.051(3) -0.090(2) 0.064 Uiso 1 1 d . . . C126 C 0.2920(2) 0.0092(2) 0.06272(14) 0.0417(4) Uani 1 1 d . . . H126 H 0.302(3) 0.097(3) 0.077(2) 0.050 Uiso 1 1 d . . . C131 C 0.48774(13) 0.19005(13) 0.33298(10) 0.0211(2) Uani 1 1 d . . . C132 C 0.58288(15) 0.15002(16) 0.28611(12) 0.0286(3) Uani 1 1 d . . . H132 H 0.554(2) 0.068(2) 0.2233(17) 0.034 Uiso 1 1 d . . . C133 C 0.72018(15) 0.22885(19) 0.33289(13) 0.0341(3) Uani 1 1 d . . . H133 H 0.786(2) 0.201(2) 0.3012(19) 0.041 Uiso 1 1 d . . . C134 C 0.76281(16) 0.34740(18) 0.42569(13) 0.0332(3) Uani 1 1 d . . . H134 H 0.856(2) 0.399(2) 0.4571(18) 0.040 Uiso 1 1 d . . . C135 C 0.66885(17) 0.38754(17) 0.47338(13) 0.0325(3) Uani 1 1 d . . . H135 H 0.693(2) 0.468(2) 0.5326(18) 0.039 Uiso 1 1 d . . . C136 C 0.53169(15) 0.30928(15) 0.42738(12) 0.0278(3) Uani 1 1 d . . . H136 H 0.465(2) 0.339(2) 0.4587(17) 0.033 Uiso 1 1 d . . . P2 P 0.23153(3) 0.38890(4) 0.20000(3) 0.02107(6) Uani 1 1 d . . . C211 C 0.39859(13) 0.52681(14) 0.25989(11) 0.0231(2) Uani 1 1 d . . . C212 C 0.50594(16) 0.50158(19) 0.29457(16) 0.0354(3) Uani 1 1 d . . . H212 H 0.494(2) 0.419(2) 0.2856(19) 0.043 Uiso 1 1 d . . . C213 C 0.63381(17) 0.6050(2) 0.34623(17) 0.0419(4) Uani 1 1 d . . . H213 H 0.707(3) 0.587(3) 0.370(2) 0.050 Uiso 1 1 d . . . C214 C 0.65599(17) 0.7337(2) 0.36239(14) 0.0381(4) Uani 1 1 d . . . H214 H 0.741(2) 0.801(2) 0.3979(19) 0.046 Uiso 1 1 d . . . C215 C 0.55140(18) 0.75984(17) 0.32752(16) 0.0389(4) Uani 1 1 d . . . H215 H 0.565(2) 0.848(3) 0.338(2) 0.047 Uiso 1 1 d . . . C216 C 0.42236(16) 0.65706(16) 0.27694(14) 0.0317(3) Uani 1 1 d . . . H216 H 0.348(2) 0.678(2) 0.2566(18) 0.038 Uiso 1 1 d . . . C221 C 0.11244(13) 0.46698(14) 0.20638(11) 0.0227(2) Uani 1 1 d . . . C222 C 0.09469(17) 0.52341(17) 0.13936(13) 0.0306(3) Uani 1 1 d . . . H222 H 0.145(2) 0.516(2) 0.0861(18) 0.037 Uiso 1 1 d . . . C223 C 0.00636(18) 0.58659(18) 0.14937(14) 0.0348(3) Uani 1 1 d . . . H223 H -0.005(2) 0.625(2) 0.1041(19) 0.042 Uiso 1 1 d . . . C224 C -0.06553(17) 0.59317(17) 0.22573(14) 0.0338(3) Uani 1 1 d . . . H224 H -0.126(2) 0.636(2) 0.2296(18) 0.041 Uiso 1 1 d . . . C225 C -0.04893(18) 0.53726(18) 0.29229(14) 0.0344(3) Uani 1 1 d . . . H225 H -0.098(2) 0.543(2) 0.3481(19) 0.041 Uiso 1 1 d . . . C226 C 0.03976(15) 0.47372(15) 0.28270(12) 0.0271(3) Uani 1 1 d . . . H226 H 0.049(2) 0.433(2) 0.3249(17) 0.033 Uiso 1 1 d . . . C231 C 0.22128(15) 0.30524(15) 0.05918(11) 0.0259(2) Uani 1 1 d . . . C232 C 0.3242(2) 0.3471(2) 0.01461(16) 0.0532(6) Uani 1 1 d . . . H232 H 0.397(3) 0.419(3) 0.052(2) 0.064 Uiso 1 1 d . . . C233 C 0.3127(3) 0.2744(3) -0.09253(18) 0.0715(9) Uani 1 1 d . . . H233 H 0.383(3) 0.302(3) -0.120(3) 0.086 Uiso 1 1 d . . . C234 C 0.2002(2) 0.1589(3) -0.15547(15) 0.0532(5) Uani 1 1 d . . . H234 H 0.194(3) 0.106(3) -0.228(2) 0.064 Uiso 1 1 d . . . C235 C 0.0963(2) 0.1168(2) -0.11213(15) 0.0466(5) Uani 1 1 d . . . H235 H 0.017(3) 0.037(3) -0.155(2) 0.056 Uiso 1 1 d . . . C236 C 0.10614(18) 0.1898(2) -0.00535(13) 0.0386(4) Uani 1 1 d . . . H236 H 0.034(2) 0.156(2) 0.027(2) 0.046 Uiso 1 1 d . . . Cl1 Cl 0.06765(4) 0.26544(4) 0.40750(3) 0.03302(7) 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 0.01956(2) 0.02199(2) 0.02270(2) 0.01252(2) 0.00555(2) 0.00804(2) P1 0.02001(13) 0.02104(13) 0.01976(13) 0.01126(11) 0.00693(11) 0.00865(11) C111 0.0210(5) 0.0207(5) 0.0211(5) 0.0113(4) 0.0072(4) 0.0084(4) C112 0.0246(6) 0.0338(7) 0.0320(7) 0.0217(6) 0.0111(5) 0.0147(5) C113 0.0316(7) 0.0351(7) 0.0360(7) 0.0248(6) 0.0110(6) 0.0165(6) C114 0.0351(7) 0.0287(6) 0.0312(7) 0.0200(6) 0.0141(6) 0.0119(6) C115 0.0269(6) 0.0268(6) 0.0361(7) 0.0184(6) 0.0157(5) 0.0106(5) C116 0.0215(5) 0.0240(6) 0.0290(6) 0.0143(5) 0.0082(5) 0.0099(5) C121 0.0240(6) 0.0240(6) 0.0218(5) 0.0098(5) 0.0068(4) 0.0081(5) C122 0.0712(13) 0.0240(7) 0.0283(7) 0.0106(6) 0.0168(8) 0.0136(8) C123 0.0889(17) 0.0237(7) 0.0358(9) 0.0063(7) 0.0220(10) 0.0140(9) C124 0.0628(13) 0.0413(9) 0.0255(7) 0.0059(7) 0.0144(8) 0.0162(9) C125 0.0906(18) 0.0622(13) 0.0270(8) 0.0238(9) 0.0268(10) 0.0449(13) C126 0.0697(13) 0.0456(9) 0.0272(7) 0.0206(7) 0.0216(8) 0.0360(9) C131 0.0212(5) 0.0230(5) 0.0214(5) 0.0125(4) 0.0069(4) 0.0081(4) C132 0.0239(6) 0.0340(7) 0.0266(6) 0.0121(5) 0.0093(5) 0.0113(5) C133 0.0219(6) 0.0485(9) 0.0326(7) 0.0202(7) 0.0101(5) 0.0122(6) C134 0.0239(6) 0.0396(8) 0.0323(7) 0.0219(6) 0.0022(5) 0.0032(6) C135 0.0321(7) 0.0293(7) 0.0269(7) 0.0110(6) 0.0006(5) 0.0061(6) C136 0.0287(6) 0.0262(6) 0.0242(6) 0.0088(5) 0.0050(5) 0.0100(5) P2 0.02123(14) 0.02378(14) 0.02219(14) 0.01358(12) 0.00671(11) 0.00961(12) C211 0.0217(5) 0.0269(6) 0.0227(5) 0.0134(5) 0.0068(4) 0.0092(5) C212 0.0244(6) 0.0408(8) 0.0513(10) 0.0305(8) 0.0093(6) 0.0132(6) C213 0.0220(7) 0.0564(11) 0.0525(11) 0.0326(9) 0.0075(7) 0.0129(7) C214 0.0241(7) 0.0430(9) 0.0325(8) 0.0113(7) 0.0067(6) 0.0042(6) C215 0.0320(7) 0.0260(7) 0.0454(9) 0.0080(6) 0.0104(7) 0.0066(6) C216 0.0266(6) 0.0262(6) 0.0381(8) 0.0118(6) 0.0058(6) 0.0100(5) C221 0.0218(5) 0.0248(6) 0.0241(6) 0.0137(5) 0.0044(4) 0.0095(4) C222 0.0341(7) 0.0381(8) 0.0301(7) 0.0226(6) 0.0089(6) 0.0182(6) C223 0.0389(8) 0.0377(8) 0.0365(8) 0.0230(7) 0.0042(6) 0.0196(7) C224 0.0339(7) 0.0321(7) 0.0395(8) 0.0161(6) 0.0058(6) 0.0194(6) C225 0.0381(8) 0.0389(8) 0.0391(8) 0.0214(7) 0.0161(7) 0.0242(7) C226 0.0306(6) 0.0303(6) 0.0295(6) 0.0182(5) 0.0105(5) 0.0164(5) C231 0.0283(6) 0.0288(6) 0.0232(6) 0.0138(5) 0.0074(5) 0.0119(5) C232 0.0449(10) 0.0540(12) 0.0307(8) 0.0088(8) 0.0168(8) -0.0031(9) C233 0.0571(14) 0.0862(19) 0.0333(10) 0.0107(11) 0.0240(10) 0.0027(13) C234 0.0554(12) 0.0653(14) 0.0243(8) 0.0097(8) 0.0097(8) 0.0209(10) C235 0.0442(10) 0.0489(11) 0.0264(7) 0.0093(7) -0.0020(7) 0.0079(8) C236 0.0322(8) 0.0449(9) 0.0263(7) 0.0138(7) 0.0033(6) 0.0054(7) Cl1 0.03600(17) 0.03925(18) 0.0443(2) 0.02896(16) 0.02631(16) 0.02243(15) _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 P2 2.3127(3) . ? Au1 P1 2.3244(3) . ? Au1 Cl1 2.5432(3) . ? Au1 Au1 7.45065(18) 2 ? P1 C111 1.8137(13) . ? P1 C131 1.8145(13) . ? P1 C121 1.8206(14) . ? C111 C116 1.3933(18) . ? C111 C112 1.3955(19) . ? C112 C113 1.388(2) . ? C112 H112 0.97(2) . ? C113 C114 1.386(2) . ? C113 H113 0.91(2) . ? C114 C115 1.382(2) . ? C114 H114 0.95(2) . ? C115 C116 1.390(2) . ? C115 H115 0.95(2) . ? C116 H116 0.93(2) . ? C121 C122 1.385(2) . ? C121 C126 1.388(2) . ? C122 C123 1.394(2) . ? C122 H122 0.96(3) . ? C123 C124 1.370(3) . ? C123 H123 0.94(3) . ? C124 C125 1.372(3) . ? C124 H124 0.95(3) . ? C125 C126 1.390(3) . ? C125 H125 0.92(3) . ? C126 H126 0.94(3) . ? C131 C132 1.3935(19) . ? C131 C136 1.3967(19) . ? C132 C133 1.390(2) . ? C132 H132 0.95(2) . ? C133 C134 1.382(3) . ? C133 H133 0.96(2) . ? C134 C135 1.387(3) . ? C134 H134 0.94(2) . ? C135 C136 1.387(2) . ? C135 H135 0.92(2) . ? C136 H136 0.98(2) . ? P2 C221 1.8143(14) . ? P2 C231 1.8201(14) . ? P2 C211 1.8211(14) . ? C211 C216 1.389(2) . ? C211 C212 1.391(2) . ? C212 C213 1.389(2) . ? C212 H212 0.89(2) . ? C213 C214 1.378(3) . ? C213 H213 0.95(3) . ? C214 C215 1.373(3) . ? C214 H214 0.92(2) . ? C215 C216 1.394(2) . ? C215 H215 0.96(3) . ? C216 H216 0.97(2) . ? C221 C226 1.392(2) . ? C221 C222 1.3948(19) . ? C222 C223 1.386(2) . ? C222 H222 0.96(2) . ? C223 C224 1.387(3) . ? C223 H223 0.94(2) . ? C224 C225 1.381(2) . ? C224 H224 0.95(2) . ? C225 C226 1.393(2) . ? C225 H225 0.99(2) . ? C226 H226 0.92(2) . ? C231 C232 1.380(2) . ? C231 C236 1.387(2) . ? C232 C233 1.389(3) . ? C232 H232 0.86(3) . ? C233 C234 1.369(3) . ? C233 H233 0.91(3) . ? C234 C235 1.377(3) . ? C234 H234 0.96(3) . ? C235 C236 1.389(3) . ? C235 H235 0.95(3) . ? C236 H236 0.99(2) . ? 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 P2 Au1 P1 136.695(12) . . ? P2 Au1 Cl1 114.206(12) . . ? P1 Au1 Cl1 108.733(12) . . ? P2 Au1 Au1 79.775(9) . 2 ? P1 Au1 Au1 90.138(8) . 2 ? Cl1 Au1 Au1 111.215(10) . 2 ? C111 P1 C131 104.01(6) . . ? C111 P1 C121 106.09(6) . . ? C131 P1 C121 104.32(6) . . ? C111 P1 Au1 119.55(4) . . ? C131 P1 Au1 108.41(4) . . ? C121 P1 Au1 113.09(5) . . ? C116 C111 C112 119.28(12) . . ? C116 C111 P1 119.38(10) . . ? C112 C111 P1 121.34(10) . . ? C113 C112 C111 120.38(13) . . ? C113 C112 H112 120.4(13) . . ? C111 C112 H112 119.2(13) . . ? C114 C113 C112 119.99(14) . . ? C114 C113 H113 119.2(14) . . ? C112 C113 H113 120.8(14) . . ? C115 C114 C113 119.93(13) . . ? C115 C114 H114 120.2(13) . . ? C113 C114 H114 119.8(13) . . ? C114 C115 C116 120.48(13) . . ? C114 C115 H115 119.9(14) . . ? C116 C115 H115 119.6(14) . . ? C115 C116 C111 119.94(13) . . ? C115 C116 H116 118.1(13) . . ? C111 C116 H116 121.9(13) . . ? C122 C121 C126 118.70(14) . . ? C122 C121 P1 123.17(12) . . ? C126 C121 P1 118.10(12) . . ? C121 C122 C123 120.14(17) . . ? C121 C122 H122 119.5(16) . . ? C123 C122 H122 120.4(16) . . ? C124 C123 C122 120.82(19) . . ? C124 C123 H123 120.2(18) . . ? C122 C123 H123 119.0(18) . . ? C123 C124 C125 119.30(17) . . ? C123 C124 H124 120.1(17) . . ? C125 C124 H124 120.6(17) . . ? C124 C125 C126 120.71(19) . . ? C124 C125 H125 120.8(18) . . ? C126 C125 H125 118.4(18) . . ? C121 C126 C125 120.33(18) . . ? C121 C126 H126 120.4(16) . . ? C125 C126 H126 119.2(16) . . ? C132 C131 C136 119.41(13) . . ? C132 C131 P1 123.20(11) . . ? C136 C131 P1 117.38(10) . . ? C133 C132 C131 120.05(14) . . ? C133 C132 H132 119.9(13) . . ? C131 C132 H132 120.1(13) . . ? C134 C133 C132 120.18(15) . . ? C134 C133 H133 119.4(14) . . ? C132 C133 H133 120.5(14) . . ? C133 C134 C135 120.18(14) . . ? C133 C134 H134 119.1(14) . . ? C135 C134 H134 120.7(14) . . ? C136 C135 C134 120.00(15) . . ? C136 C135 H135 117.1(14) . . ? C134 C135 H135 122.7(14) . . ? C135 C136 C131 120.18(14) . . ? C135 C136 H136 120.5(13) . . ? C131 C136 H136 119.3(13) . . ? C221 P2 C231 104.33(7) . . ? C221 P2 C211 105.83(6) . . ? C231 P2 C211 105.54(6) . . ? C221 P2 Au1 119.58(5) . . ? C231 P2 Au1 111.20(5) . . ? C211 P2 Au1 109.36(5) . . ? C216 C211 C212 118.61(14) . . ? C216 C211 P2 123.01(11) . . ? C212 C211 P2 118.31(12) . . ? C213 C212 C211 120.60(17) . . ? C213 C212 H212 118.2(15) . . ? C211 C212 H212 121.2(15) . . ? C214 C213 C212 120.16(17) . . ? C214 C213 H213 119.9(15) . . ? C212 C213 H213 120.0(16) . . ? C215 C214 C213 119.91(16) . . ? C215 C214 H214 120.9(16) . . ? C213 C214 H214 119.1(16) . . ? C214 C215 C216 120.31(17) . . ? C214 C215 H215 121.3(15) . . ? C216 C215 H215 118.4(15) . . ? C211 C216 C215 120.41(16) . . ? C211 C216 H216 120.0(13) . . ? C215 C216 H216 119.5(13) . . ? C226 C221 C222 119.38(13) . . ? C226 C221 P2 118.60(10) . . ? C222 C221 P2 122.00(11) . . ? C223 C222 C221 120.24(15) . . ? C223 C222 H222 121.7(14) . . ? C221 C222 H222 118.0(14) . . ? C222 C223 C224 120.07(15) . . ? C222 C223 H223 119.8(15) . . ? C224 C223 H223 120.1(15) . . ? C225 C224 C223 120.12(15) . . ? C225 C224 H224 122.0(14) . . ? C223 C224 H224 117.9(14) . . ? C224 C225 C226 120.10(16) . . ? C224 C225 H225 121.0(14) . . ? C226 C225 H225 118.9(14) . . ? C221 C226 C225 120.09(14) . . ? C221 C226 H226 119.3(13) . . ? C225 C226 H226 120.6(13) . . ? C232 C231 C236 118.63(15) . . ? C232 C231 P2 123.47(13) . . ? C236 C231 P2 117.84(12) . . ? C231 C232 C233 120.51(19) . . ? C231 C232 H232 121.7(19) . . ? C233 C232 H232 117.8(19) . . ? C234 C233 C232 120.7(2) . . ? C234 C233 H233 120(2) . . ? C232 C233 H233 119(2) . . ? C233 C234 C235 119.30(19) . . ? C233 C234 H234 120.9(17) . . ? C235 C234 H234 119.7(17) . . ? C234 C235 C236 120.41(18) . . ? C234 C235 H235 120.0(16) . . ? C236 C235 H235 119.6(16) . . ? C231 C236 C235 120.41(17) . . ? C231 C236 H236 119.2(14) . . ? C235 C236 H236 120.2(14) . . ? 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 P2 Au1 P1 C111 179.49(5) . . . . ? Cl1 Au1 P1 C111 7.16(5) . . . . ? Au1 Au1 P1 C111 -105.35(5) 2 . . . ? P2 Au1 P1 C131 60.68(5) . . . . ? Cl1 Au1 P1 C131 -111.65(5) . . . . ? Au1 Au1 P1 C131 135.83(4) 2 . . . ? P2 Au1 P1 C121 -54.49(5) . . . . ? Cl1 Au1 P1 C121 133.18(5) . . . . ? Au1 Au1 P1 C121 20.67(5) 2 . . . ? C131 P1 C111 C116 146.56(11) . . . . ? C121 P1 C111 C116 -103.73(12) . . . . ? Au1 P1 C111 C116 25.52(13) . . . . ? C131 P1 C111 C112 -33.11(13) . . . . ? C121 P1 C111 C112 76.60(13) . . . . ? Au1 P1 C111 C112 -154.15(10) . . . . ? C116 C111 C112 C113 0.6(2) . . . . ? P1 C111 C112 C113 -179.69(12) . . . . ? C111 C112 C113 C114 -0.3(2) . . . . ? C112 C113 C114 C115 0.1(3) . . . . ? C113 C114 C115 C116 -0.2(2) . . . . ? C114 C115 C116 C111 0.5(2) . . . . ? C112 C111 C116 C115 -0.7(2) . . . . ? P1 C111 C116 C115 179.59(11) . . . . ? C111 P1 C121 C122 -16.95(17) . . . . ? C131 P1 C121 C122 92.54(16) . . . . ? Au1 P1 C121 C122 -149.87(14) . . . . ? C111 P1 C121 C126 165.14(14) . . . . ? C131 P1 C121 C126 -85.37(15) . . . . ? Au1 P1 C121 C126 32.22(15) . . . . ? C126 C121 C122 C123 0.9(3) . . . . ? P1 C121 C122 C123 -176.95(18) . . . . ? C121 C122 C123 C124 -0.3(4) . . . . ? C122 C123 C124 C125 -0.1(4) . . . . ? C123 C124 C125 C126 -0.1(4) . . . . ? C122 C121 C126 C125 -1.2(3) . . . . ? P1 C121 C126 C125 176.86(19) . . . . ? C124 C125 C126 C121 0.8(4) . . . . ? C111 P1 C131 C132 100.20(13) . . . . ? C121 P1 C131 C132 -10.81(14) . . . . ? Au1 P1 C131 C132 -131.57(12) . . . . ? C111 P1 C131 C136 -80.83(12) . . . . ? C121 P1 C131 C136 168.16(11) . . . . ? Au1 P1 C131 C136 47.40(12) . . . . ? C136 C131 C132 C133 -0.4(2) . . . . ? P1 C131 C132 C133 178.57(13) . . . . ? C131 C132 C133 C134 -0.3(3) . . . . ? C132 C133 C134 C135 0.8(3) . . . . ? C133 C134 C135 C136 -0.6(3) . . . . ? C134 C135 C136 C131 -0.1(2) . . . . ? C132 C131 C136 C135 0.6(2) . . . . ? P1 C131 C136 C135 -178.45(12) . . . . ? P1 Au1 P2 C221 170.22(5) . . . . ? Cl1 Au1 P2 C221 -17.74(5) . . . . ? Au1 Au1 P2 C221 91.05(5) 2 . . . ? P1 Au1 P2 C231 48.52(6) . . . . ? Cl1 Au1 P2 C231 -139.44(5) . . . . ? Au1 Au1 P2 C231 -30.65(5) 2 . . . ? P1 Au1 P2 C211 -67.64(5) . . . . ? Cl1 Au1 P2 C211 104.39(5) . . . . ? Au1 Au1 P2 C211 -146.82(5) 2 . . . ? C221 P2 C211 C216 -15.69(14) . . . . ? C231 P2 C211 C216 94.54(14) . . . . ? Au1 P2 C211 C216 -145.75(12) . . . . ? C221 P2 C211 C212 161.21(13) . . . . ? C231 P2 C211 C212 -88.55(14) . . . . ? Au1 P2 C211 C212 31.16(14) . . . . ? C216 C211 C212 C213 0.7(3) . . . . ? P2 C211 C212 C213 -176.32(15) . . . . ? C211 C212 C213 C214 -0.9(3) . . . . ? C212 C213 C214 C215 0.1(3) . . . . ? C213 C214 C215 C216 0.8(3) . . . . ? C212 C211 C216 C215 0.2(2) . . . . ? P2 C211 C216 C215 177.07(14) . . . . ? C214 C215 C216 C211 -0.9(3) . . . . ? C231 P2 C221 C226 145.01(12) . . . . ? C211 P2 C221 C226 -103.89(12) . . . . ? Au1 P2 C221 C226 19.97(13) . . . . ? C231 P2 C221 C222 -36.83(14) . . . . ? C211 P2 C221 C222 74.27(14) . . . . ? Au1 P2 C221 C222 -161.87(11) . . . . ? C226 C221 C222 C223 0.6(2) . . . . ? P2 C221 C222 C223 -177.59(13) . . . . ? C221 C222 C223 C224 -0.4(3) . . . . ? C222 C223 C224 C225 0.2(3) . . . . ? C223 C224 C225 C226 -0.2(3) . . . . ? C222 C221 C226 C225 -0.5(2) . . . . ? P2 C221 C226 C225 177.71(13) . . . . ? C224 C225 C226 C221 0.3(3) . . . . ? C221 P2 C231 C232 110.45(19) . . . . ? C211 P2 C231 C232 -0.8(2) . . . . ? Au1 P2 C231 C232 -119.34(18) . . . . ? C221 P2 C231 C236 -72.61(15) . . . . ? C211 P2 C231 C236 176.09(14) . . . . ? Au1 P2 C231 C236 57.60(15) . . . . ? C236 C231 C232 C233 -0.4(4) . . . . ? P2 C231 C232 C233 176.5(2) . . . . ? C231 C232 C233 C234 -1.0(5) . . . . ? C232 C233 C234 C235 1.6(5) . . . . ? C233 C234 C235 C236 -0.8(4) . . . . ? C232 C231 C236 C235 1.2(3) . . . . ? P2 C231 C236 C235 -175.88(17) . . . . ? C234 C235 C236 C231 -0.6(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.95(2) 2.78(2) 3.5564(15) 139.9(17) 2_556 C116 H116 Cl1 0.93(2) 2.80(2) 3.5321(14) 136.3(16) . C226 H226 Cl1 0.92(2) 2.73(2) 3.6295(15) 167.0(17) . _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 32.33 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.079 _refine_diff_density_min -0.659 _refine_diff_density_rms 0.063 #==END data_177Kon _database_code_depnum_ccdc_archive 'CCDC 708778' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8219(3) _cell_length_b 11.8053(2) _cell_length_c 14.1589(3) _cell_angle_alpha 113.2433(14) _cell_angle_beta 95.5275(12) _cell_angle_gamma 109.5034(13) _cell_volume 1511.40(6) _cell_formula_units_Z 2 _cell_measurement_temperature 177(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.663 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.085 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.758 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 177(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42794 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.0176 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 32.58 _reflns_number_total 10819 _reflns_number_gt 10623 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0053P)^2^+1.8022P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10819 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0164 _refine_ls_R_factor_gt 0.0160 _refine_ls_wR_factor_ref 0.0481 _refine_ls_wR_factor_gt 0.0479 _refine_ls_goodness_of_fit_ref 1.209 _refine_ls_restrained_S_all 1.209 _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 0.211461(7) 0.244479(7) 0.275210(5) 0.02086(2) Uani 1 1 d . . . P1 P 0.30677(5) 0.09581(5) 0.27637(4) 0.01940(8) Uani 1 1 d . . . C111 C 0.25591(18) 0.00311(18) 0.35181(14) 0.0202(3) Uani 1 1 d . . . C112 C 0.3412(2) -0.0430(2) 0.39021(17) 0.0262(4) Uani 1 1 d . . . H112 H 0.430(3) -0.023(3) 0.376(2) 0.031 Uiso 1 1 d . . . C113 C 0.3001(2) -0.1145(2) 0.44702(19) 0.0303(4) Uani 1 1 d . . . H113 H 0.356(3) -0.148(3) 0.473(2) 0.036 Uiso 1 1 d . . . C114 C 0.1740(2) -0.1390(2) 0.46730(17) 0.0292(4) Uani 1 1 d . . . H114 H 0.144(3) -0.187(3) 0.508(2) 0.035 Uiso 1 1 d . . . C115 C 0.0882(2) -0.0938(2) 0.42909(18) 0.0287(4) Uani 1 1 d . . . H115 H 0.002(3) -0.110(3) 0.442(2) 0.034 Uiso 1 1 d . . . C116 C 0.12895(19) -0.02161(19) 0.37200(16) 0.0239(3) Uani 1 1 d . . . H116 H 0.069(3) 0.011(3) 0.352(2) 0.029 Uiso 1 1 d . . . C121 C 0.29043(19) -0.02858(19) 0.14385(15) 0.0237(3) Uani 1 1 d . . . C122 C 0.2809(3) -0.1568(2) 0.1208(2) 0.0431(6) Uani 1 1 d . . . H122 H 0.278(3) -0.186(3) 0.175(3) 0.052 Uiso 1 1 d . . . C123 C 0.2751(4) -0.2453(3) 0.0186(2) 0.0539(8) Uani 1 1 d . . . H123 H 0.266(4) -0.337(4) 0.005(3) 0.065 Uiso 1 1 d . . . C124 C 0.2775(3) -0.2067(3) -0.0610(2) 0.0488(7) Uani 1 1 d . . . H124 H 0.273(4) -0.265(4) -0.127(3) 0.059 Uiso 1 1 d . . . C125 C 0.2866(4) -0.0803(4) -0.0387(2) 0.0535(8) Uani 1 1 d . . . H125 H 0.291(4) -0.049(4) -0.089(3) 0.064 Uiso 1 1 d . . . C126 C 0.2924(3) 0.0089(3) 0.0628(2) 0.0420(6) Uani 1 1 d . . . H126 H 0.300(3) 0.094(4) 0.079(3) 0.050 Uiso 1 1 d . . . C131 C 0.48779(18) 0.19008(18) 0.33322(14) 0.0212(3) Uani 1 1 d . . . C132 C 0.5829(2) 0.1500(2) 0.28610(17) 0.0296(4) Uani 1 1 d . . . H132 H 0.555(3) 0.070(3) 0.223(2) 0.036 Uiso 1 1 d . . . C133 C 0.7201(2) 0.2288(3) 0.33284(19) 0.0343(5) Uani 1 1 d . . . H133 H 0.786(3) 0.202(3) 0.301(3) 0.041 Uiso 1 1 d . . . C134 C 0.7628(2) 0.3473(2) 0.42580(19) 0.0331(4) Uani 1 1 d . . . H134 H 0.856(3) 0.400(3) 0.460(2) 0.040 Uiso 1 1 d . . . C135 C 0.6688(2) 0.3876(2) 0.47336(18) 0.0325(4) Uani 1 1 d . . . H135 H 0.692(3) 0.470(3) 0.532(2) 0.039 Uiso 1 1 d . . . C136 C 0.5316(2) 0.3091(2) 0.42708(16) 0.0279(4) Uani 1 1 d . . . H136 H 0.466(3) 0.338(3) 0.457(2) 0.033 Uiso 1 1 d . . . P2 P 0.23161(5) 0.38878(5) 0.19997(4) 0.02108(8) Uani 1 1 d . . . C211 C 0.39871(19) 0.5266(2) 0.26005(15) 0.0240(3) Uani 1 1 d . . . C212 C 0.5057(2) 0.5015(3) 0.2942(2) 0.0360(5) Uani 1 1 d . . . H212 H 0.492(3) 0.420(3) 0.282(3) 0.043 Uiso 1 1 d . . . C213 C 0.6340(2) 0.6051(3) 0.3461(2) 0.0422(6) Uani 1 1 d . . . H213 H 0.706(3) 0.587(3) 0.374(3) 0.051 Uiso 1 1 d . . . C214 C 0.6560(2) 0.7336(3) 0.3623(2) 0.0394(5) Uani 1 1 d . . . H214 H 0.742(3) 0.804(3) 0.397(3) 0.047 Uiso 1 1 d . . . C215 C 0.5513(2) 0.7596(2) 0.3273(2) 0.0387(5) Uani 1 1 d . . . H215 H 0.566(3) 0.849(3) 0.338(3) 0.046 Uiso 1 1 d . . . C216 C 0.4226(2) 0.6570(2) 0.27729(19) 0.0320(4) Uani 1 1 d . . . H216 H 0.351(3) 0.678(3) 0.256(2) 0.038 Uiso 1 1 d . . . C221 C 0.11226(19) 0.46672(19) 0.20617(15) 0.0232(3) Uani 1 1 d . . . C222 C 0.0945(2) 0.5229(2) 0.13912(18) 0.0311(4) Uani 1 1 d . . . H222 H 0.144(3) 0.517(3) 0.088(2) 0.037 Uiso 1 1 d . . . C223 C 0.0063(3) 0.5865(2) 0.1493(2) 0.0354(5) Uani 1 1 d . . . H223 H -0.002(3) 0.628(3) 0.105(3) 0.042 Uiso 1 1 d . . . C224 C -0.0656(2) 0.5931(2) 0.2256(2) 0.0351(5) Uani 1 1 d . . . H224 H -0.127(3) 0.637(3) 0.229(3) 0.042 Uiso 1 1 d . . . C225 C -0.0490(2) 0.5369(2) 0.2920(2) 0.0341(4) Uani 1 1 d . . . H225 H -0.099(3) 0.541(3) 0.346(3) 0.041 Uiso 1 1 d . . . C226 C 0.0397(2) 0.4737(2) 0.28259(17) 0.0275(4) Uani 1 1 d . . . H226 H 0.051(3) 0.434(3) 0.327(2) 0.033 Uiso 1 1 d . . . C231 C 0.2212(2) 0.3049(2) 0.05901(16) 0.0261(3) Uani 1 1 d . . . C232 C 0.3242(3) 0.3466(3) 0.0145(2) 0.0546(9) Uani 1 1 d . . . H232 H 0.394(4) 0.412(4) 0.049(3) 0.065 Uiso 1 1 d . . . C233 C 0.3131(4) 0.2738(4) -0.0924(3) 0.0725(13) Uani 1 1 d . . . H233 H 0.380(5) 0.301(5) -0.122(4) 0.087 Uiso 1 1 d . . . C234 C 0.1999(3) 0.1583(4) -0.1556(2) 0.0527(7) Uani 1 1 d . . . H234 H 0.194(4) 0.108(4) -0.229(3) 0.063 Uiso 1 1 d . . . C235 C 0.0968(3) 0.1167(3) -0.1117(2) 0.0480(6) Uani 1 1 d . . . H235 H 0.017(4) 0.038(4) -0.155(3) 0.058 Uiso 1 1 d . . . C236 C 0.1067(3) 0.1896(3) -0.0051(2) 0.0400(5) Uani 1 1 d . . . H236 H 0.036(3) 0.156(3) 0.026(3) 0.048 Uiso 1 1 d . . . Cl1 Cl 0.06759(6) 0.26546(6) 0.40740(5) 0.03307(10) 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 0.01962(3) 0.02220(3) 0.02293(3) 0.01264(2) 0.00558(2) 0.00810(2) P1 0.02008(18) 0.02135(19) 0.01973(19) 0.01141(16) 0.00682(15) 0.00887(15) C111 0.0210(7) 0.0219(7) 0.0195(7) 0.0111(6) 0.0061(6) 0.0085(6) C112 0.0242(8) 0.0314(9) 0.0332(9) 0.0210(8) 0.0111(7) 0.0143(7) C113 0.0325(10) 0.0361(10) 0.0363(10) 0.0262(9) 0.0113(8) 0.0175(8) C114 0.0351(10) 0.0301(9) 0.0302(9) 0.0198(8) 0.0142(8) 0.0132(8) C115 0.0279(9) 0.0271(9) 0.0361(10) 0.0181(8) 0.0163(8) 0.0102(7) C116 0.0214(7) 0.0233(8) 0.0292(9) 0.0139(7) 0.0080(7) 0.0087(6) C121 0.0238(8) 0.0259(8) 0.0204(7) 0.0106(6) 0.0066(6) 0.0087(6) C122 0.0707(18) 0.0243(9) 0.0281(10) 0.0110(8) 0.0166(11) 0.0124(10) C123 0.090(2) 0.0238(10) 0.0343(12) 0.0072(9) 0.0217(14) 0.0136(12) C124 0.0625(18) 0.0417(13) 0.0262(11) 0.0042(10) 0.0146(11) 0.0157(12) C125 0.087(2) 0.0628(18) 0.0265(11) 0.0227(12) 0.0247(13) 0.0432(18) C126 0.0684(17) 0.0459(13) 0.0291(10) 0.0209(10) 0.0220(11) 0.0360(13) C131 0.0203(7) 0.0232(7) 0.0213(7) 0.0126(6) 0.0059(6) 0.0069(6) C132 0.0246(8) 0.0338(10) 0.0281(9) 0.0117(8) 0.0103(7) 0.0114(8) C133 0.0220(8) 0.0476(13) 0.0328(10) 0.0190(9) 0.0097(8) 0.0119(8) C134 0.0235(9) 0.0386(11) 0.0335(10) 0.0218(9) 0.0019(8) 0.0034(8) C135 0.0326(10) 0.0294(9) 0.0271(9) 0.0119(8) 0.0009(8) 0.0064(8) C136 0.0283(9) 0.0282(9) 0.0239(8) 0.0103(7) 0.0050(7) 0.0101(7) P2 0.02152(19) 0.0240(2) 0.0223(2) 0.01395(17) 0.00702(16) 0.00996(16) C211 0.0220(8) 0.0282(8) 0.0226(8) 0.0131(7) 0.0068(6) 0.0091(7) C212 0.0249(9) 0.0400(12) 0.0531(14) 0.0301(11) 0.0101(9) 0.0138(9) C213 0.0230(9) 0.0567(15) 0.0530(15) 0.0332(13) 0.0086(9) 0.0137(10) C214 0.0259(10) 0.0424(12) 0.0353(11) 0.0115(10) 0.0097(8) 0.0043(9) C215 0.0301(10) 0.0258(9) 0.0454(13) 0.0067(9) 0.0081(9) 0.0064(8) C216 0.0271(9) 0.0266(9) 0.0383(11) 0.0118(8) 0.0057(8) 0.0107(7) C221 0.0212(7) 0.0246(8) 0.0250(8) 0.0133(7) 0.0039(6) 0.0089(6) C222 0.0354(10) 0.0398(11) 0.0306(10) 0.0240(9) 0.0107(8) 0.0196(9) C223 0.0405(12) 0.0372(11) 0.0382(11) 0.0231(10) 0.0059(9) 0.0209(9) C224 0.0351(11) 0.0330(10) 0.0418(12) 0.0167(9) 0.0066(9) 0.0204(9) C225 0.0380(11) 0.0401(11) 0.0387(11) 0.0225(10) 0.0164(9) 0.0252(10) C226 0.0292(9) 0.0316(9) 0.0294(9) 0.0175(8) 0.0094(7) 0.0163(8) C231 0.0272(8) 0.0281(9) 0.0229(8) 0.0124(7) 0.0055(7) 0.0104(7) C232 0.0436(14) 0.0566(17) 0.0300(12) 0.0075(11) 0.0155(10) -0.0048(12) C233 0.0565(19) 0.087(3) 0.0338(14) 0.0096(15) 0.0241(13) 0.0011(18) C234 0.0524(16) 0.0666(19) 0.0229(10) 0.0086(11) 0.0073(10) 0.0204(14) C235 0.0466(14) 0.0484(15) 0.0285(11) 0.0095(10) 0.0000(10) 0.0079(12) C236 0.0345(11) 0.0444(13) 0.0296(10) 0.0143(10) 0.0062(9) 0.0064(10) Cl1 0.0361(2) 0.0394(3) 0.0442(3) 0.0290(2) 0.0262(2) 0.0224(2) _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 P2 2.3051(5) . ? Au1 P1 2.3179(5) . ? Au1 Cl1 2.5380(5) . ? Au1 Au1 7.4152(3) 2 ? P1 C131 1.8048(18) . ? P1 C111 1.8098(18) . ? P1 C121 1.8156(19) . ? C111 C112 1.384(3) . ? C111 C116 1.389(2) . ? C112 C113 1.383(3) . ? C112 H112 0.97(3) . ? C113 C114 1.381(3) . ? C113 H113 0.94(3) . ? C114 C115 1.379(3) . ? C114 H114 0.96(3) . ? C115 C116 1.391(3) . ? C115 H115 0.93(3) . ? C116 H116 0.93(3) . ? C121 C122 1.382(3) . ? C121 C126 1.383(3) . ? C122 C123 1.390(3) . ? C122 H122 0.95(4) . ? C123 C124 1.371(4) . ? C123 H123 0.99(4) . ? C124 C125 1.364(5) . ? C124 H124 0.90(4) . ? C125 C126 1.387(4) . ? C125 H125 0.92(4) . ? C126 H126 0.91(3) . ? C131 C136 1.387(3) . ? C131 C132 1.392(3) . ? C132 C133 1.382(3) . ? C132 H132 0.94(3) . ? C133 C134 1.379(3) . ? C133 H133 0.95(3) . ? C134 C135 1.384(3) . ? C134 H134 0.95(3) . ? C135 C136 1.381(3) . ? C135 H135 0.93(3) . ? C136 H136 0.96(3) . ? P2 C221 1.809(2) . ? P2 C211 1.813(2) . ? P2 C231 1.816(2) . ? C211 C212 1.377(3) . ? C211 C216 1.387(3) . ? C212 C213 1.386(3) . ? C212 H212 0.86(3) . ? C213 C214 1.373(4) . ? C213 H213 0.96(4) . ? C214 C215 1.367(4) . ? C214 H214 0.93(3) . ? C215 C216 1.384(3) . ? C215 H215 0.96(3) . ? C216 H216 0.94(3) . ? C221 C222 1.388(3) . ? C221 C226 1.390(3) . ? C222 C223 1.384(3) . ? C222 H222 0.93(3) . ? C223 C224 1.384(4) . ? C223 H223 0.94(3) . ? C224 C225 1.377(3) . ? C224 H224 0.96(3) . ? C225 C226 1.386(3) . ? C225 H225 0.97(3) . ? C226 H226 0.93(3) . ? C231 C236 1.376(3) . ? C231 C232 1.377(3) . ? C232 C233 1.383(4) . ? C232 H232 0.80(4) . ? C233 C234 1.368(5) . ? C233 H233 0.90(5) . ? C234 C235 1.372(4) . ? C234 H234 0.96(4) . ? C235 C236 1.383(4) . ? C235 H235 0.94(4) . ? C236 H236 0.96(3) . ? 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 P2 Au1 P1 136.642(16) . . ? P2 Au1 Cl1 114.189(17) . . ? P1 Au1 Cl1 108.802(16) . . ? P2 Au1 Au1 79.889(12) . 2 ? P1 Au1 Au1 89.970(12) . 2 ? Cl1 Au1 Au1 111.281(15) . 2 ? C131 P1 C111 104.11(8) . . ? C131 P1 C121 104.25(9) . . ? C111 P1 C121 106.02(9) . . ? C131 P1 Au1 108.29(6) . . ? C111 P1 Au1 119.52(6) . . ? C121 P1 Au1 113.27(7) . . ? C112 C111 C116 119.40(17) . . ? C112 C111 P1 121.34(14) . . ? C116 C111 P1 119.25(14) . . ? C113 C112 C111 120.47(18) . . ? C113 C112 H112 121.5(17) . . ? C111 C112 H112 118.0(17) . . ? C114 C113 C112 120.21(19) . . ? C114 C113 H113 118.1(18) . . ? C112 C113 H113 121.7(18) . . ? C115 C114 C113 119.69(18) . . ? C115 C114 H114 118.6(18) . . ? C113 C114 H114 121.7(18) . . ? C114 C115 C116 120.43(18) . . ? C114 C115 H115 120.7(19) . . ? C116 C115 H115 118.8(19) . . ? C111 C116 C115 119.78(18) . . ? C111 C116 H116 123.5(17) . . ? C115 C116 H116 116.6(17) . . ? C122 C121 C126 118.5(2) . . ? C122 C121 P1 123.38(16) . . ? C126 C121 P1 118.11(17) . . ? C121 C122 C123 120.6(2) . . ? C121 C122 H122 120(2) . . ? C123 C122 H122 119(2) . . ? C124 C123 C122 120.4(3) . . ? C124 C123 H123 121(2) . . ? C122 C123 H123 118(2) . . ? C125 C124 C123 119.3(2) . . ? C125 C124 H124 121(2) . . ? C123 C124 H124 120(2) . . ? C124 C125 C126 120.9(3) . . ? C124 C125 H125 122(2) . . ? C126 C125 H125 117(2) . . ? C121 C126 C125 120.3(2) . . ? C121 C126 H126 118(2) . . ? C125 C126 H126 122(2) . . ? C136 C131 C132 119.61(18) . . ? C136 C131 P1 117.34(15) . . ? C132 C131 P1 123.03(15) . . ? C133 C132 C131 119.9(2) . . ? C133 C132 H132 119.5(18) . . ? C131 C132 H132 120.6(18) . . ? C134 C133 C132 120.1(2) . . ? C134 C133 H133 119.4(19) . . ? C132 C133 H133 120.5(19) . . ? C133 C134 C135 120.3(2) . . ? C133 C134 H134 120.7(19) . . ? C135 C134 H134 118.9(19) . . ? C136 C135 C134 119.8(2) . . ? C136 C135 H135 116.4(19) . . ? C134 C135 H135 123.5(19) . . ? C135 C136 C131 120.3(2) . . ? C135 C136 H136 120.4(18) . . ? C131 C136 H136 119.2(18) . . ? C221 P2 C211 105.80(9) . . ? C221 P2 C231 104.47(9) . . ? C211 P2 C231 105.55(9) . . ? C221 P2 Au1 119.49(6) . . ? C211 P2 Au1 109.45(7) . . ? C231 P2 Au1 111.09(7) . . ? C212 C211 C216 118.55(19) . . ? C212 C211 P2 118.32(16) . . ? C216 C211 P2 123.07(16) . . ? C211 C212 C213 120.6(2) . . ? C211 C212 H212 119(2) . . ? C213 C212 H212 121(2) . . ? C214 C213 C212 120.1(2) . . ? C214 C213 H213 120(2) . . ? C212 C213 H213 119(2) . . ? C215 C214 C213 120.0(2) . . ? C215 C214 H214 119(2) . . ? C213 C214 H214 121(2) . . ? C214 C215 C216 120.0(2) . . ? C214 C215 H215 120(2) . . ? C216 C215 H215 120(2) . . ? C215 C216 C211 120.7(2) . . ? C215 C216 H216 118.8(18) . . ? C211 C216 H216 120.5(18) . . ? C222 C221 C226 119.40(19) . . ? C222 C221 P2 121.89(16) . . ? C226 C221 P2 118.69(15) . . ? C223 C222 C221 120.1(2) . . ? C223 C222 H222 121.7(19) . . ? C221 C222 H222 118.2(19) . . ? C222 C223 C224 120.2(2) . . ? C222 C223 H223 119(2) . . ? C224 C223 H223 120.7(19) . . ? C225 C224 C223 120.0(2) . . ? C225 C224 H224 122.4(19) . . ? C223 C224 H224 117.6(19) . . ? C224 C225 C226 120.1(2) . . ? C224 C225 H225 120.6(19) . . ? C226 C225 H225 119.3(19) . . ? C225 C226 C221 120.2(2) . . ? C225 C226 H226 121.0(18) . . ? C221 C226 H226 118.8(18) . . ? C236 C231 C232 118.7(2) . . ? C236 C231 P2 117.75(17) . . ? C232 C231 P2 123.50(17) . . ? C231 C232 C233 120.7(3) . . ? C231 C232 H232 122(3) . . ? C233 C232 H232 117(3) . . ? C234 C233 C232 120.5(3) . . ? C234 C233 H233 118(3) . . ? C232 C233 H233 121(3) . . ? C233 C234 C235 119.0(3) . . ? C233 C234 H234 120(2) . . ? C235 C234 H234 121(2) . . ? C234 C235 C236 120.8(3) . . ? C234 C235 H235 120(2) . . ? C236 C235 H235 119(2) . . ? C231 C236 C235 120.3(2) . . ? C231 C236 H236 120(2) . . ? C235 C236 H236 120(2) . . ? 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 P2 Au1 P1 C131 60.63(7) . . . . ? Cl1 Au1 P1 C131 -111.68(6) . . . . ? Au1 Au1 P1 C131 135.78(6) 2 . . . ? P2 Au1 P1 C111 179.46(7) . . . . ? Cl1 Au1 P1 C111 7.14(7) . . . . ? Au1 Au1 P1 C111 -105.39(7) 2 . . . ? P2 Au1 P1 C121 -54.47(7) . . . . ? Cl1 Au1 P1 C121 133.21(7) . . . . ? Au1 Au1 P1 C121 20.68(7) 2 . . . ? C131 P1 C111 C112 -33.25(18) . . . . ? C121 P1 C111 C112 76.40(18) . . . . ? Au1 P1 C111 C112 -154.18(14) . . . . ? C131 P1 C111 C116 146.41(15) . . . . ? C121 P1 C111 C116 -103.95(16) . . . . ? Au1 P1 C111 C116 25.47(17) . . . . ? C116 C111 C112 C113 0.8(3) . . . . ? P1 C111 C112 C113 -179.52(17) . . . . ? C111 C112 C113 C114 -0.9(3) . . . . ? C112 C113 C114 C115 1.1(3) . . . . ? C113 C114 C115 C116 -1.2(3) . . . . ? C112 C111 C116 C115 -0.9(3) . . . . ? P1 C111 C116 C115 179.43(16) . . . . ? C114 C115 C116 C111 1.1(3) . . . . ? C131 P1 C121 C122 92.5(2) . . . . ? C111 P1 C121 C122 -17.0(2) . . . . ? Au1 P1 C121 C122 -150.0(2) . . . . ? C131 P1 C121 C126 -85.1(2) . . . . ? C111 P1 C121 C126 165.31(19) . . . . ? Au1 P1 C121 C126 32.4(2) . . . . ? C126 C121 C122 C123 0.8(4) . . . . ? P1 C121 C122 C123 -176.9(3) . . . . ? C121 C122 C123 C124 -0.6(5) . . . . ? C122 C123 C124 C125 0.4(6) . . . . ? C123 C124 C125 C126 -0.5(6) . . . . ? C122 C121 C126 C125 -0.8(4) . . . . ? P1 C121 C126 C125 177.0(3) . . . . ? C124 C125 C126 C121 0.6(5) . . . . ? C111 P1 C131 C136 -81.03(17) . . . . ? C121 P1 C131 C136 168.03(15) . . . . ? Au1 P1 C131 C136 47.15(16) . . . . ? C111 P1 C131 C132 100.33(18) . . . . ? C121 P1 C131 C132 -10.62(19) . . . . ? Au1 P1 C131 C132 -131.50(16) . . . . ? C136 C131 C132 C133 -0.1(3) . . . . ? P1 C131 C132 C133 178.53(18) . . . . ? C131 C132 C133 C134 -0.3(4) . . . . ? C132 C133 C134 C135 0.5(4) . . . . ? C133 C134 C135 C136 -0.4(3) . . . . ? C134 C135 C136 C131 0.0(3) . . . . ? C132 C131 C136 C135 0.2(3) . . . . ? P1 C131 C136 C135 -178.46(17) . . . . ? P1 Au1 P2 C221 170.20(7) . . . . ? Cl1 Au1 P2 C221 -17.77(8) . . . . ? Au1 Au1 P2 C221 91.13(7) 2 . . . ? P1 Au1 P2 C211 -67.69(7) . . . . ? Cl1 Au1 P2 C211 104.33(7) . . . . ? Au1 Au1 P2 C211 -146.76(7) 2 . . . ? P1 Au1 P2 C231 48.48(8) . . . . ? Cl1 Au1 P2 C231 -139.50(7) . . . . ? Au1 Au1 P2 C231 -30.59(7) 2 . . . ? C221 P2 C211 C212 161.52(18) . . . . ? C231 P2 C211 C212 -88.10(19) . . . . ? Au1 P2 C211 C212 31.53(19) . . . . ? C221 P2 C211 C216 -15.6(2) . . . . ? C231 P2 C211 C216 94.76(19) . . . . ? Au1 P2 C211 C216 -145.61(17) . . . . ? C216 C211 C212 C213 0.9(4) . . . . ? P2 C211 C212 C213 -176.4(2) . . . . ? C211 C212 C213 C214 -1.1(4) . . . . ? C212 C213 C214 C215 0.0(4) . . . . ? C213 C214 C215 C216 1.3(4) . . . . ? C214 C215 C216 C211 -1.4(4) . . . . ? C212 C211 C216 C215 0.3(3) . . . . ? P2 C211 C216 C215 177.46(19) . . . . ? C211 P2 C221 C222 74.27(19) . . . . ? C231 P2 C221 C222 -36.9(2) . . . . ? Au1 P2 C221 C222 -161.83(15) . . . . ? C211 P2 C221 C226 -103.77(17) . . . . ? C231 P2 C221 C226 145.08(16) . . . . ? Au1 P2 C221 C226 20.13(19) . . . . ? C226 C221 C222 C223 0.7(3) . . . . ? P2 C221 C222 C223 -177.32(18) . . . . ? C221 C222 C223 C224 -0.7(4) . . . . ? C222 C223 C224 C225 0.3(4) . . . . ? C223 C224 C225 C226 0.0(4) . . . . ? C224 C225 C226 C221 0.0(4) . . . . ? C222 C221 C226 C225 -0.4(3) . . . . ? P2 C221 C226 C225 177.73(18) . . . . ? C221 P2 C231 C236 -72.9(2) . . . . ? C211 P2 C231 C236 175.7(2) . . . . ? Au1 P2 C231 C236 57.2(2) . . . . ? C221 P2 C231 C232 110.5(3) . . . . ? C211 P2 C231 C232 -0.8(3) . . . . ? Au1 P2 C231 C232 -119.4(3) . . . . ? C236 C231 C232 C233 -0.2(5) . . . . ? P2 C231 C232 C233 176.3(3) . . . . ? C231 C232 C233 C234 -0.6(7) . . . . ? C232 C233 C234 C235 0.8(7) . . . . ? C233 C234 C235 C236 -0.2(6) . . . . ? C232 C231 C236 C235 0.8(4) . . . . ? P2 C231 C236 C235 -175.9(2) . . . . ? C234 C235 C236 C231 -0.6(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.96(3) 2.74(3) 3.548(2) 142(2) 2_556 C116 H116 Cl1 0.93(3) 2.80(3) 3.522(2) 136(2) . C226 H226 Cl1 0.93(3) 2.71(3) 3.616(2) 166(2) . _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 32.58 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.068 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.099 #==END data_156Koff _database_code_depnum_ccdc_archive 'CCDC 708779' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8666(2) _cell_length_b 11.83540(10) _cell_length_c 14.1974(2) _cell_angle_alpha 113.1999(9) _cell_angle_beta 95.3789(8) _cell_angle_gamma 109.5993(8) _cell_volume 1526.30(4) _cell_formula_units_Z 2 _cell_measurement_temperature 156(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 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.647 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.036 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 156(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45112 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.0156 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 32.31 _reflns_number_total 10803 _reflns_number_gt 10735 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0000P)^2^+1.5259P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10803 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0142 _refine_ls_R_factor_gt 0.0140 _refine_ls_wR_factor_ref 0.0399 _refine_ls_wR_factor_gt 0.0367 _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_restrained_S_all 1.171 _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 0.211187(5) 0.245511(5) 0.275436(4) 0.01776(2) Uani 1 1 d . . . P1 P 0.30610(4) 0.09646(4) 0.27610(3) 0.01667(6) Uani 1 1 d . . . C111 C 0.25529(14) 0.00347(14) 0.35140(11) 0.0174(2) Uani 1 1 d . . . C112 C 0.34094(16) -0.04302(17) 0.38976(14) 0.0232(3) Uani 1 1 d . . . H112 H 0.429(2) -0.026(2) 0.3744(19) 0.028 Uiso 1 1 d . . . C113 C 0.29961(18) -0.11469(18) 0.44680(15) 0.0265(3) Uani 1 1 d . . . H113 H 0.355(2) -0.148(2) 0.471(2) 0.032 Uiso 1 1 d . . . C114 C 0.17293(18) -0.13988(17) 0.46648(14) 0.0255(3) Uani 1 1 d . . . H114 H 0.143(2) -0.190(2) 0.5054(19) 0.031 Uiso 1 1 d . . . C115 C 0.08759(17) -0.09374(17) 0.42881(14) 0.0244(3) Uani 1 1 d . . . H115 H -0.001(2) -0.112(2) 0.4412(19) 0.029 Uiso 1 1 d . . . C116 C 0.12811(15) -0.02177(15) 0.37177(13) 0.0202(3) Uani 1 1 d . . . H116 H 0.070(2) 0.011(2) 0.3480(18) 0.024 Uiso 1 1 d . . . C121 C 0.28915(15) -0.02769(16) 0.14321(12) 0.0203(3) Uani 1 1 d . . . C122 C 0.2788(3) -0.15627(19) 0.12000(15) 0.0367(4) Uani 1 1 d . . . H122 H 0.273(3) -0.186(3) 0.171(2) 0.044 Uiso 1 1 d . . . C123 C 0.2729(3) -0.2443(2) 0.01792(18) 0.0465(6) Uani 1 1 d . . . H123 H 0.262(3) -0.337(3) 0.003(3) 0.056 Uiso 1 1 d . . . C124 C 0.2763(3) -0.2051(2) -0.06147(16) 0.0419(5) Uani 1 1 d . . . H124 H 0.271(3) -0.262(3) -0.128(2) 0.050 Uiso 1 1 d . . . C125 C 0.2858(3) -0.0779(3) -0.03906(17) 0.0473(6) Uani 1 1 d . . . H125 H 0.296(3) -0.044(3) -0.086(3) 0.057 Uiso 1 1 d . . . C126 C 0.2917(2) 0.0107(2) 0.06241(15) 0.0357(4) Uani 1 1 d . . . H126 H 0.298(3) 0.099(3) 0.076(2) 0.043 Uiso 1 1 d . . . C131 C 0.48762(15) 0.19052(15) 0.33290(12) 0.0185(2) Uani 1 1 d . . . C132 C 0.58253(17) 0.15009(18) 0.28570(13) 0.0252(3) Uani 1 1 d . . . H132 H 0.551(2) 0.067(2) 0.217(2) 0.030 Uiso 1 1 d . . . C133 C 0.72014(17) 0.2287(2) 0.33257(15) 0.0297(3) Uani 1 1 d . . . H133 H 0.787(3) 0.199(3) 0.298(2) 0.036 Uiso 1 1 d . . . C134 C 0.76344(17) 0.34715(19) 0.42577(15) 0.0287(3) Uani 1 1 d . . . H134 H 0.858(3) 0.399(3) 0.457(2) 0.034 Uiso 1 1 d . . . C135 C 0.66955(18) 0.38758(18) 0.47339(14) 0.0286(3) Uani 1 1 d . . . H135 H 0.695(3) 0.470(3) 0.534(2) 0.034 Uiso 1 1 d . . . C136 C 0.53204(17) 0.30969(17) 0.42723(13) 0.0246(3) Uani 1 1 d . . . H136 H 0.469(2) 0.337(2) 0.4588(19) 0.029 Uiso 1 1 d . . . P2 P 0.23103(4) 0.39023(4) 0.20032(3) 0.01816(6) Uani 1 1 d . . . C211 C 0.39812(15) 0.52850(16) 0.26032(12) 0.0199(3) Uani 1 1 d . . . C212 C 0.50562(18) 0.5034(2) 0.29568(17) 0.0307(4) Uani 1 1 d . . . H212 H 0.490(3) 0.413(3) 0.281(2) 0.037 Uiso 1 1 d . . . C213 C 0.63372(19) 0.6072(2) 0.34729(18) 0.0361(4) Uani 1 1 d . . . H213 H 0.703(3) 0.587(3) 0.368(2) 0.043 Uiso 1 1 d . . . C214 C 0.65609(18) 0.7358(2) 0.36293(16) 0.0334(4) Uani 1 1 d . . . H214 H 0.741(3) 0.803(3) 0.396(2) 0.040 Uiso 1 1 d . . . C215 C 0.55135(19) 0.76143(19) 0.32703(17) 0.0341(4) Uani 1 1 d . . . H215 H 0.565(3) 0.849(3) 0.335(2) 0.041 Uiso 1 1 d . . . C216 C 0.42197(18) 0.65863(17) 0.27646(15) 0.0278(3) Uani 1 1 d . . . H216 H 0.348(3) 0.676(3) 0.249(2) 0.033 Uiso 1 1 d . . . C221 C 0.11137(15) 0.46783(15) 0.20663(12) 0.0198(2) Uani 1 1 d . . . C222 C 0.09349(18) 0.52434(19) 0.13938(14) 0.0269(3) Uani 1 1 d . . . H222 H 0.145(2) 0.519(2) 0.086(2) 0.032 Uiso 1 1 d . . . C223 C 0.0048(2) 0.58749(19) 0.14951(15) 0.0301(3) Uani 1 1 d . . . H223 H -0.006(3) 0.623(3) 0.102(2) 0.036 Uiso 1 1 d . . . C224 C -0.06735(19) 0.59312(19) 0.22564(16) 0.0295(3) Uani 1 1 d . . . H224 H -0.131(3) 0.631(3) 0.228(2) 0.035 Uiso 1 1 d . . . C225 C -0.05058(19) 0.53665(19) 0.29225(16) 0.0295(3) Uani 1 1 d . . . H225 H -0.101(3) 0.542(3) 0.345(2) 0.035 Uiso 1 1 d . . . C226 C 0.03832(17) 0.47364(17) 0.28254(13) 0.0235(3) Uani 1 1 d . . . H226 H 0.048(2) 0.432(2) 0.3236(19) 0.028 Uiso 1 1 d . . . C231 C 0.22066(16) 0.30703(17) 0.05948(12) 0.0225(3) Uani 1 1 d . . . C232 C 0.3241(2) 0.3491(3) 0.01515(17) 0.0464(6) Uani 1 1 d . . . H232 H 0.399(3) 0.419(3) 0.052(3) 0.056 Uiso 1 1 d . . . C233 C 0.3127(3) 0.2762(3) -0.0920(2) 0.0617(9) Uani 1 1 d . . . H233 H 0.385(4) 0.304(4) -0.118(3) 0.074 Uiso 1 1 d . . . C234 C 0.1998(3) 0.1603(3) -0.15509(17) 0.0454(5) Uani 1 1 d . . . H234 H 0.197(3) 0.113(3) -0.224(3) 0.054 Uiso 1 1 d . . . C235 C 0.0956(2) 0.1179(2) -0.11179(16) 0.0400(5) Uani 1 1 d . . . H235 H 0.019(3) 0.038(3) -0.151(2) 0.048 Uiso 1 1 d . . . C236 C 0.1054(2) 0.1908(2) -0.00526(15) 0.0338(4) Uani 1 1 d . . . H236 H 0.033(3) 0.160(3) 0.024(2) 0.041 Uiso 1 1 d . . . Cl1 Cl 0.06777(4) 0.26590(4) 0.40795(4) 0.02835(8) 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 0.01696(3) 0.01880(3) 0.01952(3) 0.01073(2) 0.00485(2) 0.00707(2) P1 0.01741(15) 0.01808(15) 0.01711(15) 0.00980(13) 0.00599(12) 0.00758(12) C111 0.0186(6) 0.0180(6) 0.0176(6) 0.0096(5) 0.0062(5) 0.0074(5) C112 0.0224(7) 0.0284(7) 0.0288(7) 0.0191(6) 0.0103(6) 0.0134(6) C113 0.0285(8) 0.0311(8) 0.0316(8) 0.0222(7) 0.0099(6) 0.0152(6) C114 0.0298(8) 0.0256(7) 0.0264(7) 0.0171(6) 0.0113(6) 0.0098(6) C115 0.0239(7) 0.0234(7) 0.0300(8) 0.0149(6) 0.0135(6) 0.0089(6) C116 0.0187(6) 0.0204(6) 0.0243(7) 0.0122(5) 0.0072(5) 0.0080(5) C121 0.0198(6) 0.0216(6) 0.0180(6) 0.0086(5) 0.0056(5) 0.0069(5) C122 0.0609(13) 0.0205(7) 0.0247(8) 0.0100(6) 0.0146(8) 0.0115(8) C123 0.0752(17) 0.0222(8) 0.0299(9) 0.0057(7) 0.0184(10) 0.0121(9) C124 0.0561(13) 0.0355(10) 0.0212(8) 0.0043(7) 0.0124(8) 0.0138(9) C125 0.0793(18) 0.0533(13) 0.0243(9) 0.0208(9) 0.0240(10) 0.0373(13) C126 0.0589(13) 0.0396(10) 0.0243(8) 0.0181(7) 0.0189(8) 0.0314(10) C131 0.0179(6) 0.0202(6) 0.0190(6) 0.0112(5) 0.0056(5) 0.0068(5) C132 0.0211(7) 0.0300(8) 0.0232(7) 0.0103(6) 0.0081(5) 0.0104(6) C133 0.0207(7) 0.0412(10) 0.0281(8) 0.0171(7) 0.0094(6) 0.0114(7) C134 0.0211(7) 0.0343(8) 0.0284(8) 0.0190(7) 0.0026(6) 0.0038(6) C135 0.0282(8) 0.0248(7) 0.0242(7) 0.0093(6) 0.0002(6) 0.0049(6) C136 0.0249(7) 0.0239(7) 0.0211(7) 0.0079(6) 0.0048(5) 0.0086(6) P2 0.01864(15) 0.02022(16) 0.01943(16) 0.01180(13) 0.00608(13) 0.00856(13) C211 0.0185(6) 0.0235(6) 0.0185(6) 0.0108(5) 0.0053(5) 0.0078(5) C212 0.0216(7) 0.0354(9) 0.0435(10) 0.0259(8) 0.0084(7) 0.0117(7) C213 0.0199(7) 0.0491(11) 0.0449(11) 0.0281(10) 0.0071(7) 0.0128(7) C214 0.0212(7) 0.0374(9) 0.0289(8) 0.0095(7) 0.0068(6) 0.0042(7) C215 0.0272(8) 0.0220(7) 0.0408(10) 0.0058(7) 0.0086(7) 0.0062(6) C216 0.0230(7) 0.0228(7) 0.0339(8) 0.0105(6) 0.0045(6) 0.0087(6) C221 0.0185(6) 0.0216(6) 0.0215(6) 0.0121(5) 0.0039(5) 0.0085(5) C222 0.0301(8) 0.0327(8) 0.0276(8) 0.0200(7) 0.0081(6) 0.0160(7) C223 0.0345(9) 0.0324(8) 0.0314(8) 0.0197(7) 0.0043(7) 0.0174(7) C224 0.0298(8) 0.0279(8) 0.0348(9) 0.0144(7) 0.0052(7) 0.0170(7) C225 0.0325(8) 0.0331(8) 0.0346(9) 0.0188(7) 0.0139(7) 0.0212(7) C226 0.0261(7) 0.0262(7) 0.0260(7) 0.0157(6) 0.0089(6) 0.0141(6) C231 0.0241(7) 0.0253(7) 0.0199(6) 0.0118(6) 0.0060(5) 0.0102(6) C232 0.0392(11) 0.0461(12) 0.0267(9) 0.0063(8) 0.0151(8) -0.0031(9) C233 0.0514(14) 0.0718(18) 0.0290(10) 0.0086(11) 0.0220(10) 0.0019(13) C234 0.0460(12) 0.0567(14) 0.0204(8) 0.0079(9) 0.0070(8) 0.0180(10) C235 0.0377(10) 0.0419(11) 0.0233(8) 0.0081(8) -0.0015(7) 0.0070(9) C236 0.0284(8) 0.0386(10) 0.0244(8) 0.0122(7) 0.0044(6) 0.0054(7) Cl1 0.03098(18) 0.03381(19) 0.0378(2) 0.02472(17) 0.02245(16) 0.01938(16) _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 P2 2.3134(4) . ? Au1 P1 2.3254(4) . ? Au1 Cl1 2.5438(4) . ? Au1 Au1 7.45465(18) 2 ? P1 C111 1.8135(14) . ? P1 C131 1.8171(15) . ? P1 C121 1.8226(15) . ? C111 C116 1.396(2) . ? C111 C112 1.397(2) . ? C112 C113 1.390(2) . ? C112 H112 0.97(2) . ? C113 C114 1.387(2) . ? C113 H113 0.93(3) . ? C114 C115 1.386(2) . ? C114 H114 0.97(2) . ? C115 C116 1.391(2) . ? C115 H115 0.96(2) . ? C116 H116 0.94(2) . ? C121 C122 1.386(2) . ? C121 C126 1.389(2) . ? C122 C123 1.392(3) . ? C122 H122 0.93(3) . ? C123 C124 1.376(3) . ? C123 H123 0.99(3) . ? C124 C125 1.375(3) . ? C124 H124 0.90(3) . ? C125 C126 1.388(3) . ? C125 H125 0.91(3) . ? C126 H126 0.96(3) . ? C131 C136 1.396(2) . ? C131 C132 1.396(2) . ? C132 C133 1.392(2) . ? C132 H132 1.00(2) . ? C133 C134 1.385(3) . ? C133 H133 0.99(3) . ? C134 C135 1.389(3) . ? C134 H134 0.95(3) . ? C135 C136 1.389(2) . ? C135 H135 0.94(3) . ? C136 H136 0.93(2) . ? P2 C221 1.8168(16) . ? P2 C231 1.8201(16) . ? P2 C211 1.8217(16) . ? C211 C216 1.391(2) . ? C211 C212 1.394(2) . ? C212 C213 1.391(3) . ? C212 H212 0.95(3) . ? C213 C214 1.378(3) . ? C213 H213 0.91(3) . ? C214 C215 1.375(3) . ? C214 H214 0.92(3) . ? C215 C216 1.395(2) . ? C215 H215 0.96(3) . ? C216 H216 0.98(3) . ? C221 C226 1.391(2) . ? C221 C222 1.397(2) . ? C222 C223 1.390(3) . ? C222 H222 0.98(3) . ? C223 C224 1.387(3) . ? C223 H223 0.93(3) . ? C224 C225 1.386(3) . ? C224 H224 0.94(3) . ? C225 C226 1.391(2) . ? C225 H225 0.96(3) . ? C226 H226 0.92(2) . ? C231 C232 1.382(3) . ? C231 C236 1.392(2) . ? C232 C233 1.390(3) . ? C232 H232 0.87(3) . ? C233 C234 1.373(4) . ? C233 H233 0.92(4) . ? C234 C235 1.380(3) . ? C234 H234 0.90(3) . ? C235 C236 1.387(3) . ? C235 H235 0.93(3) . ? C236 H236 0.95(3) . ? 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 P2 Au1 P1 136.754(13) . . ? P2 Au1 Cl1 114.205(14) . . ? P1 Au1 Cl1 108.686(13) . . ? P2 Au1 Au1 80.020(10) . 2 ? P1 Au1 Au1 89.716(9) . 2 ? Cl1 Au1 Au1 111.377(11) . 2 ? C111 P1 C131 103.92(7) . . ? C111 P1 C121 106.10(7) . . ? C131 P1 C121 104.38(7) . . ? C111 P1 Au1 119.56(5) . . ? C131 P1 Au1 108.44(5) . . ? C121 P1 Au1 113.07(5) . . ? C116 C111 C112 119.29(14) . . ? C116 C111 P1 119.33(11) . . ? C112 C111 P1 121.38(11) . . ? C113 C112 C111 120.39(15) . . ? C113 C112 H112 121.1(14) . . ? C111 C112 H112 118.5(14) . . ? C114 C113 C112 120.06(15) . . ? C114 C113 H113 119.2(15) . . ? C112 C113 H113 120.7(16) . . ? C115 C114 C113 119.82(15) . . ? C115 C114 H114 119.3(15) . . ? C113 C114 H114 120.9(15) . . ? C114 C115 C116 120.54(15) . . ? C114 C115 H115 120.0(15) . . ? C116 C115 H115 119.5(15) . . ? C115 C116 C111 119.89(14) . . ? C115 C116 H116 119.6(14) . . ? C111 C116 H116 120.5(14) . . ? C122 C121 C126 118.69(16) . . ? C122 C121 P1 123.17(13) . . ? C126 C121 P1 118.10(13) . . ? C121 C122 C123 120.40(19) . . ? C121 C122 H122 120.9(18) . . ? C123 C122 H122 118.7(18) . . ? C124 C123 C122 120.5(2) . . ? C124 C123 H123 120.7(19) . . ? C122 C123 H123 118.8(19) . . ? C125 C124 C123 119.38(19) . . ? C125 C124 H124 120(2) . . ? C123 C124 H124 121(2) . . ? C124 C125 C126 120.6(2) . . ? C124 C125 H125 124(2) . . ? C126 C125 H125 116(2) . . ? C125 C126 C121 120.40(19) . . ? C125 C126 H126 118.9(17) . . ? C121 C126 H126 120.7(17) . . ? C136 C131 C132 119.47(14) . . ? C136 C131 P1 117.45(12) . . ? C132 C131 P1 123.07(12) . . ? C133 C132 C131 119.95(16) . . ? C133 C132 H132 120.1(14) . . ? C131 C132 H132 119.9(14) . . ? C134 C133 C132 120.25(16) . . ? C134 C133 H133 120.5(15) . . ? C132 C133 H133 119.3(15) . . ? C133 C134 C135 120.08(16) . . ? C133 C134 H134 118.8(15) . . ? C135 C134 H134 121.1(16) . . ? C136 C135 C134 120.05(16) . . ? C136 C135 H135 117.4(16) . . ? C134 C135 H135 122.4(16) . . ? C135 C136 C131 120.20(16) . . ? C135 C136 H136 120.3(15) . . ? C131 C136 H136 119.5(15) . . ? C221 P2 C231 104.29(7) . . ? C221 P2 C211 105.87(7) . . ? C231 P2 C211 105.55(7) . . ? C221 P2 Au1 119.53(5) . . ? C231 P2 Au1 111.19(5) . . ? C211 P2 Au1 109.42(5) . . ? C216 C211 C212 118.72(15) . . ? C216 C211 P2 123.04(12) . . ? C212 C211 P2 118.18(13) . . ? C213 C212 C211 120.45(18) . . ? C213 C212 H212 121.0(16) . . ? C211 C212 H212 118.5(16) . . ? C214 C213 C212 120.30(18) . . ? C214 C213 H213 121.1(18) . . ? C212 C213 H213 118.6(18) . . ? C215 C214 C213 119.80(17) . . ? C215 C214 H214 120.8(18) . . ? C213 C214 H214 119.4(18) . . ? C214 C215 C216 120.47(19) . . ? C214 C215 H215 121.5(17) . . ? C216 C215 H215 118.1(17) . . ? C211 C216 C215 120.24(17) . . ? C211 C216 H216 119.1(15) . . ? C215 C216 H216 120.6(15) . . ? C226 C221 C222 119.46(15) . . ? C226 C221 P2 118.66(12) . . ? C222 C221 P2 121.86(12) . . ? C223 C222 C221 120.10(16) . . ? C223 C222 H222 121.2(15) . . ? C221 C222 H222 118.7(15) . . ? C224 C223 C222 120.03(16) . . ? C224 C223 H223 122.3(16) . . ? C222 C223 H223 117.7(16) . . ? C225 C224 C223 120.14(16) . . ? C225 C224 H224 121.6(16) . . ? C223 C224 H224 118.2(16) . . ? C224 C225 C226 120.00(17) . . ? C224 C225 H225 119.1(16) . . ? C226 C225 H225 120.9(16) . . ? C221 C226 C225 120.26(15) . . ? C221 C226 H226 118.1(15) . . ? C225 C226 H226 121.6(15) . . ? C232 C231 C236 118.71(17) . . ? C232 C231 P2 123.36(14) . . ? C236 C231 P2 117.84(13) . . ? C231 C232 C233 120.4(2) . . ? C231 C232 H232 122(2) . . ? C233 C232 H232 117(2) . . ? C234 C233 C232 120.7(2) . . ? C234 C233 H233 121(2) . . ? C232 C233 H233 118(2) . . ? C233 C234 C235 119.4(2) . . ? C233 C234 H234 119(2) . . ? C235 C234 H234 122(2) . . ? C234 C235 C236 120.4(2) . . ? C234 C235 H235 122.3(18) . . ? C236 C235 H235 117.2(18) . . ? C235 C236 C231 120.48(18) . . ? C235 C236 H236 119.7(16) . . ? C231 C236 H236 119.8(16) . . ? 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 P2 Au1 P1 C111 179.56(5) . . . . ? Cl1 Au1 P1 C111 7.13(6) . . . . ? Au1 Au1 P1 C111 -105.40(6) 2 . . . ? P2 Au1 P1 C131 60.83(5) . . . . ? Cl1 Au1 P1 C131 -111.60(5) . . . . ? Au1 Au1 P1 C131 135.87(5) 2 . . . ? P2 Au1 P1 C121 -54.42(6) . . . . ? Cl1 Au1 P1 C121 133.14(5) . . . . ? Au1 Au1 P1 C121 20.62(5) 2 . . . ? C131 P1 C111 C116 146.68(12) . . . . ? C121 P1 C111 C116 -103.58(13) . . . . ? Au1 P1 C111 C116 25.66(14) . . . . ? C131 P1 C111 C112 -33.09(15) . . . . ? C121 P1 C111 C112 76.65(14) . . . . ? Au1 P1 C111 C112 -154.11(11) . . . . ? C116 C111 C112 C113 0.6(2) . . . . ? P1 C111 C112 C113 -179.66(13) . . . . ? C111 C112 C113 C114 -0.4(3) . . . . ? C112 C113 C114 C115 0.2(3) . . . . ? C113 C114 C115 C116 -0.3(3) . . . . ? C114 C115 C116 C111 0.5(2) . . . . ? C112 C111 C116 C115 -0.7(2) . . . . ? P1 C111 C116 C115 179.57(12) . . . . ? C111 P1 C121 C122 -16.81(18) . . . . ? C131 P1 C121 C122 92.61(17) . . . . ? Au1 P1 C121 C122 -149.73(15) . . . . ? C111 P1 C121 C126 165.60(15) . . . . ? C131 P1 C121 C126 -84.98(16) . . . . ? Au1 P1 C121 C126 32.68(16) . . . . ? C126 C121 C122 C123 0.8(3) . . . . ? P1 C121 C122 C123 -176.77(19) . . . . ? C121 C122 C123 C124 -0.5(4) . . . . ? C122 C123 C124 C125 0.2(4) . . . . ? C123 C124 C125 C126 -0.2(4) . . . . ? C124 C125 C126 C121 0.5(4) . . . . ? C122 C121 C126 C125 -0.8(3) . . . . ? P1 C121 C126 C125 176.9(2) . . . . ? C111 P1 C131 C136 -81.01(13) . . . . ? C121 P1 C131 C136 167.98(13) . . . . ? Au1 P1 C131 C136 47.19(13) . . . . ? C111 P1 C131 C132 100.11(14) . . . . ? C121 P1 C131 C132 -10.90(15) . . . . ? Au1 P1 C131 C132 -131.69(13) . . . . ? C136 C131 C132 C133 -0.2(3) . . . . ? P1 C131 C132 C133 178.66(14) . . . . ? C131 C132 C133 C134 -0.2(3) . . . . ? C132 C133 C134 C135 0.5(3) . . . . ? C133 C134 C135 C136 -0.4(3) . . . . ? C134 C135 C136 C131 0.0(3) . . . . ? C132 C131 C136 C135 0.3(2) . . . . ? P1 C131 C136 C135 -178.63(13) . . . . ? P1 Au1 P2 C221 169.91(6) . . . . ? Cl1 Au1 P2 C221 -17.94(6) . . . . ? Au1 Au1 P2 C221 91.12(6) 2 . . . ? P1 Au1 P2 C231 48.32(6) . . . . ? Cl1 Au1 P2 C231 -139.54(6) . . . . ? Au1 Au1 P2 C231 -30.47(6) 2 . . . ? P1 Au1 P2 C211 -67.89(6) . . . . ? Cl1 Au1 P2 C211 104.25(5) . . . . ? Au1 Au1 P2 C211 -146.68(5) 2 . . . ? C221 P2 C211 C216 -16.38(16) . . . . ? C231 P2 C211 C216 93.84(15) . . . . ? Au1 P2 C211 C216 -146.43(13) . . . . ? C221 P2 C211 C212 160.80(14) . . . . ? C231 P2 C211 C212 -88.99(15) . . . . ? Au1 P2 C211 C212 30.75(15) . . . . ? C216 C211 C212 C213 0.8(3) . . . . ? P2 C211 C212 C213 -176.48(16) . . . . ? C211 C212 C213 C214 -0.8(3) . . . . ? C212 C213 C214 C215 -0.2(3) . . . . ? C213 C214 C215 C216 1.1(3) . . . . ? C212 C211 C216 C215 0.1(3) . . . . ? P2 C211 C216 C215 177.22(15) . . . . ? C214 C215 C216 C211 -1.0(3) . . . . ? C231 P2 C221 C226 144.76(13) . . . . ? C211 P2 C221 C226 -104.14(13) . . . . ? Au1 P2 C221 C226 19.80(15) . . . . ? C231 P2 C221 C222 -36.84(16) . . . . ? C211 P2 C221 C222 74.26(15) . . . . ? Au1 P2 C221 C222 -161.80(12) . . . . ? C226 C221 C222 C223 0.9(3) . . . . ? P2 C221 C222 C223 -177.46(14) . . . . ? C221 C222 C223 C224 -0.8(3) . . . . ? C222 C223 C224 C225 0.4(3) . . . . ? C223 C224 C225 C226 -0.3(3) . . . . ? C222 C221 C226 C225 -0.8(3) . . . . ? P2 C221 C226 C225 177.66(14) . . . . ? C224 C225 C226 C221 0.5(3) . . . . ? C221 P2 C231 C232 110.9(2) . . . . ? C211 P2 C231 C232 -0.5(2) . . . . ? Au1 P2 C231 C232 -119.01(19) . . . . ? C221 P2 C231 C236 -72.81(16) . . . . ? C211 P2 C231 C236 175.86(15) . . . . ? Au1 P2 C231 C236 57.30(16) . . . . ? C236 C231 C232 C233 -0.2(4) . . . . ? P2 C231 C232 C233 176.1(3) . . . . ? C231 C232 C233 C234 -1.0(5) . . . . ? C232 C233 C234 C235 1.5(5) . . . . ? C233 C234 C235 C236 -0.8(4) . . . . ? C234 C235 C236 C231 -0.4(4) . . . . ? C232 C231 C236 C235 0.9(3) . . . . ? P2 C231 C236 C235 -175.63(18) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.97(2) 2.75(2) 3.5491(17) 140.6(19) 2_556 C116 H116 Cl1 0.94(2) 2.81(2) 3.5312(16) 134.6(17) . C226 H226 Cl1 0.92(2) 2.73(2) 3.6314(17) 169(2) . _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 32.31 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.940 _refine_diff_density_min -0.675 _refine_diff_density_rms 0.083 #==END data_156Kon _database_code_depnum_ccdc_archive 'CCDC 708780' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8463(2) _cell_length_b 11.8202(2) _cell_length_c 14.1697(3) _cell_angle_alpha 113.1231(12) _cell_angle_beta 95.5306(10) _cell_angle_gamma 109.5776(11) _cell_volume 1518.65(5) _cell_formula_units_Z 2 _cell_measurement_temperature 156(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.061 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.748 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 156(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44220 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.0163 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.43 _reflns_number_total 10785 _reflns_number_gt 10706 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0018P)^2^+1.6673P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10785 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0148 _refine_ls_R_factor_gt 0.0146 _refine_ls_wR_factor_ref 0.0412 _refine_ls_wR_factor_gt 0.0411 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _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 0.211205(5) 0.245454(6) 0.275427(4) 0.01794(2) Uani 1 1 d . . . P1 P 0.30610(4) 0.09646(4) 0.27611(3) 0.01678(6) Uani 1 1 d . . . C111 C 0.25521(15) 0.00351(15) 0.35144(12) 0.0176(2) Uani 1 1 d . . . C112 C 0.34107(17) -0.04296(18) 0.38999(14) 0.0237(3) Uani 1 1 d . . . H112 H 0.430(2) -0.024(2) 0.377(2) 0.028 Uiso 1 1 d . . . C113 C 0.29954(19) -0.11487(19) 0.44664(15) 0.0268(3) Uani 1 1 d . . . H113 H 0.354(3) -0.148(3) 0.472(2) 0.032 Uiso 1 1 d . . . C114 C 0.17328(18) -0.13962(18) 0.46656(14) 0.0255(3) Uani 1 1 d . . . H114 H 0.142(3) -0.190(3) 0.504(2) 0.031 Uiso 1 1 d . . . C115 C 0.08759(18) -0.09370(17) 0.42880(15) 0.0247(3) Uani 1 1 d . . . H115 H -0.001(3) -0.111(2) 0.443(2) 0.030 Uiso 1 1 d . . . C116 C 0.12840(16) -0.02165(16) 0.37187(13) 0.0207(3) Uani 1 1 d . . . H116 H 0.071(2) 0.013(2) 0.3524(19) 0.025 Uiso 1 1 d . . . C121 C 0.28901(16) -0.02768(16) 0.14311(12) 0.0206(3) Uani 1 1 d . . . C122 C 0.2789(3) -0.15623(19) 0.12004(16) 0.0376(5) Uani 1 1 d . . . H122 H 0.273(3) -0.184(3) 0.173(2) 0.045 Uiso 1 1 d . . . C123 C 0.2731(3) -0.2445(2) 0.01795(18) 0.0468(6) Uani 1 1 d . . . H123 H 0.261(3) -0.338(3) 0.002(3) 0.056 Uiso 1 1 d . . . C124 C 0.2764(3) -0.2054(2) -0.06144(17) 0.0421(5) Uani 1 1 d . . . H124 H 0.271(3) -0.266(3) -0.131(3) 0.050 Uiso 1 1 d . . . C125 C 0.2856(3) -0.0780(3) -0.03945(18) 0.0470(6) Uani 1 1 d . . . H125 H 0.295(3) -0.044(3) -0.089(3) 0.056 Uiso 1 1 d . . . C126 C 0.2919(3) 0.0107(2) 0.06245(16) 0.0360(4) Uani 1 1 d . . . H126 H 0.303(3) 0.101(3) 0.079(2) 0.043 Uiso 1 1 d . . . C131 C 0.48769(15) 0.19045(15) 0.33302(12) 0.0186(2) Uani 1 1 d . . . C132 C 0.58254(17) 0.15027(19) 0.28590(14) 0.0254(3) Uani 1 1 d . . . H132 H 0.554(3) 0.070(3) 0.223(2) 0.030 Uiso 1 1 d . . . C133 C 0.72020(18) 0.2287(2) 0.33270(15) 0.0302(4) Uani 1 1 d . . . H133 H 0.787(3) 0.202(3) 0.303(2) 0.036 Uiso 1 1 d . . . C134 C 0.76341(18) 0.3471(2) 0.42568(15) 0.0287(3) Uani 1 1 d . . . H134 H 0.859(3) 0.401(3) 0.459(2) 0.034 Uiso 1 1 d . . . C135 C 0.66951(19) 0.38765(19) 0.47354(15) 0.0286(3) Uani 1 1 d . . . H135 H 0.693(3) 0.468(3) 0.533(2) 0.034 Uiso 1 1 d . . . C136 C 0.53197(18) 0.30959(17) 0.42726(14) 0.0251(3) Uani 1 1 d . . . H136 H 0.467(3) 0.338(2) 0.458(2) 0.030 Uiso 1 1 d . . . P2 P 0.23108(4) 0.39018(4) 0.20035(3) 0.01828(7) Uani 1 1 d . . . C211 C 0.39818(15) 0.52847(16) 0.26040(12) 0.0201(3) Uani 1 1 d . . . C212 C 0.50583(19) 0.5033(2) 0.29577(18) 0.0313(4) Uani 1 1 d . . . H212 H 0.491(3) 0.417(3) 0.285(2) 0.038 Uiso 1 1 d . . . C213 C 0.6340(2) 0.6071(2) 0.34739(19) 0.0367(4) Uani 1 1 d . . . H213 H 0.708(3) 0.590(3) 0.373(2) 0.044 Uiso 1 1 d . . . C214 C 0.65598(19) 0.7358(2) 0.36287(16) 0.0336(4) Uani 1 1 d . . . H214 H 0.742(3) 0.803(3) 0.397(2) 0.040 Uiso 1 1 d . . . C215 C 0.5514(2) 0.76137(19) 0.32717(18) 0.0342(4) Uani 1 1 d . . . H215 H 0.566(3) 0.850(3) 0.338(2) 0.041 Uiso 1 1 d . . . C216 C 0.42195(18) 0.65859(18) 0.27670(16) 0.0280(3) Uani 1 1 d . . . H216 H 0.349(3) 0.678(3) 0.255(2) 0.034 Uiso 1 1 d . . . C221 C 0.11160(16) 0.46781(16) 0.20665(13) 0.0200(3) Uani 1 1 d . . . C222 C 0.09336(19) 0.52440(19) 0.13938(15) 0.0271(3) Uani 1 1 d . . . H222 H 0.145(3) 0.518(3) 0.086(2) 0.033 Uiso 1 1 d . . . C223 C 0.0047(2) 0.5873(2) 0.14937(16) 0.0305(4) Uani 1 1 d . . . H223 H -0.007(3) 0.624(3) 0.103(2) 0.037 Uiso 1 1 d . . . C224 C -0.0670(2) 0.59311(19) 0.22574(16) 0.0298(3) Uani 1 1 d . . . H224 H -0.129(3) 0.633(3) 0.231(2) 0.036 Uiso 1 1 d . . . C225 C -0.0501(2) 0.5368(2) 0.29256(16) 0.0299(3) Uani 1 1 d . . . H225 H -0.101(3) 0.542(3) 0.345(2) 0.036 Uiso 1 1 d . . . C226 C 0.03862(17) 0.47370(18) 0.28274(14) 0.0237(3) Uani 1 1 d . . . H226 H 0.050(2) 0.436(2) 0.327(2) 0.028 Uiso 1 1 d . . . C231 C 0.22075(17) 0.30709(17) 0.05961(13) 0.0228(3) Uani 1 1 d . . . C232 C 0.3242(3) 0.3491(3) 0.01524(18) 0.0469(6) Uani 1 1 d . . . H232 H 0.399(3) 0.421(3) 0.053(3) 0.056 Uiso 1 1 d . . . C233 C 0.3127(3) 0.2760(3) -0.0920(2) 0.0620(9) Uani 1 1 d . . . H233 H 0.384(4) 0.302(4) -0.122(3) 0.074 Uiso 1 1 d . . . C234 C 0.1998(3) 0.1600(3) -0.15513(17) 0.0456(6) Uani 1 1 d . . . H234 H 0.194(3) 0.108(3) -0.229(3) 0.055 Uiso 1 1 d . . . C235 C 0.0956(2) 0.1179(3) -0.11194(17) 0.0408(5) Uani 1 1 d . . . H235 H 0.016(3) 0.036(3) -0.155(2) 0.049 Uiso 1 1 d . . . C236 C 0.1057(2) 0.1907(2) -0.00511(16) 0.0343(4) Uani 1 1 d . . . H236 H 0.036(3) 0.160(3) 0.027(2) 0.041 Uiso 1 1 d . . . Cl1 Cl 0.06783(5) 0.26588(5) 0.40797(4) 0.02851(8) 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 0.01701(3) 0.01899(3) 0.01975(3) 0.01078(2) 0.00486(2) 0.00708(2) P1 0.01756(15) 0.01837(16) 0.01708(15) 0.00987(13) 0.00591(12) 0.00778(13) C111 0.0185(6) 0.0183(6) 0.0176(6) 0.0095(5) 0.0059(5) 0.0074(5) C112 0.0223(7) 0.0283(7) 0.0295(8) 0.0187(6) 0.0106(6) 0.0129(6) C113 0.0285(8) 0.0312(8) 0.0314(8) 0.0220(7) 0.0100(7) 0.0145(7) C114 0.0296(8) 0.0260(7) 0.0267(8) 0.0176(6) 0.0107(6) 0.0101(6) C115 0.0249(7) 0.0232(7) 0.0307(8) 0.0152(6) 0.0145(6) 0.0096(6) C116 0.0193(6) 0.0200(6) 0.0258(7) 0.0123(6) 0.0085(5) 0.0085(5) C121 0.0202(6) 0.0226(7) 0.0178(6) 0.0088(5) 0.0056(5) 0.0076(5) C122 0.0621(14) 0.0208(8) 0.0248(8) 0.0095(7) 0.0145(9) 0.0114(8) C123 0.0764(17) 0.0214(8) 0.0304(10) 0.0057(7) 0.0184(11) 0.0121(10) C124 0.0565(14) 0.0344(10) 0.0223(8) 0.0038(7) 0.0131(9) 0.0137(9) C125 0.0794(18) 0.0529(14) 0.0248(9) 0.0211(9) 0.0244(11) 0.0383(13) C126 0.0589(13) 0.0402(10) 0.0242(8) 0.0185(8) 0.0180(8) 0.0311(10) C131 0.0179(6) 0.0199(6) 0.0193(6) 0.0107(5) 0.0053(5) 0.0068(5) C132 0.0209(7) 0.0302(8) 0.0230(7) 0.0097(6) 0.0076(6) 0.0103(6) C133 0.0206(7) 0.0417(10) 0.0292(8) 0.0171(8) 0.0101(6) 0.0115(7) C134 0.0209(7) 0.0342(9) 0.0288(8) 0.0193(7) 0.0024(6) 0.0038(6) C135 0.0281(8) 0.0253(8) 0.0240(7) 0.0096(6) 0.0000(6) 0.0051(6) C136 0.0251(7) 0.0237(7) 0.0226(7) 0.0079(6) 0.0054(6) 0.0089(6) P2 0.01862(16) 0.02056(16) 0.01935(16) 0.01182(14) 0.00592(13) 0.00861(13) C211 0.0181(6) 0.0239(7) 0.0187(6) 0.0107(5) 0.0046(5) 0.0079(5) C212 0.0227(7) 0.0356(9) 0.0443(10) 0.0260(8) 0.0096(7) 0.0121(7) C213 0.0201(8) 0.0483(12) 0.0457(11) 0.0275(10) 0.0072(7) 0.0114(8) C214 0.0210(7) 0.0365(10) 0.0303(9) 0.0096(7) 0.0066(6) 0.0035(7) C215 0.0275(8) 0.0218(8) 0.0407(10) 0.0060(7) 0.0084(7) 0.0054(6) C216 0.0233(7) 0.0227(7) 0.0336(9) 0.0098(6) 0.0047(6) 0.0085(6) C221 0.0193(6) 0.0208(6) 0.0221(7) 0.0120(5) 0.0046(5) 0.0082(5) C222 0.0300(8) 0.0336(8) 0.0272(8) 0.0202(7) 0.0084(6) 0.0159(7) C223 0.0351(9) 0.0324(9) 0.0314(9) 0.0197(7) 0.0042(7) 0.0172(7) C224 0.0300(8) 0.0282(8) 0.0353(9) 0.0144(7) 0.0061(7) 0.0172(7) C225 0.0325(9) 0.0347(9) 0.0340(9) 0.0194(8) 0.0135(7) 0.0210(7) C226 0.0257(7) 0.0277(7) 0.0252(7) 0.0161(6) 0.0083(6) 0.0139(6) C231 0.0248(7) 0.0246(7) 0.0200(7) 0.0110(6) 0.0064(5) 0.0098(6) C232 0.0395(11) 0.0465(12) 0.0267(9) 0.0063(9) 0.0153(8) -0.0037(9) C233 0.0515(15) 0.0730(19) 0.0290(11) 0.0083(11) 0.0223(10) 0.0030(13) C234 0.0464(12) 0.0563(14) 0.0210(8) 0.0082(9) 0.0069(8) 0.0177(11) C235 0.0385(11) 0.0425(11) 0.0240(9) 0.0080(8) -0.0006(8) 0.0076(9) C236 0.0294(9) 0.0389(10) 0.0250(8) 0.0128(7) 0.0053(7) 0.0057(7) Cl1 0.03100(19) 0.0343(2) 0.0380(2) 0.02491(18) 0.02249(17) 0.01957(17) _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 P2 2.3089(4) . ? Au1 P1 2.3211(4) . ? Au1 Cl1 2.5420(4) . ? Au1 Au1 7.4366(2) 2 ? P1 C111 1.8109(15) . ? P1 C131 1.8132(15) . ? P1 C121 1.8214(16) . ? C111 C116 1.391(2) . ? C111 C112 1.396(2) . ? C112 C113 1.385(2) . ? C112 H112 0.97(2) . ? C113 C114 1.383(2) . ? C113 H113 0.92(3) . ? C114 C115 1.384(3) . ? C114 H114 0.95(3) . ? C115 C116 1.388(2) . ? C115 H115 0.97(2) . ? C116 H116 0.92(2) . ? C121 C126 1.385(2) . ? C121 C122 1.385(3) . ? C122 C123 1.392(3) . ? C122 H122 0.94(3) . ? C123 C124 1.373(3) . ? C123 H123 0.99(3) . ? C124 C125 1.378(4) . ? C124 H124 0.94(3) . ? C125 C126 1.390(3) . ? C125 H125 0.93(3) . ? C126 H126 0.96(3) . ? C131 C132 1.393(2) . ? C131 C136 1.394(2) . ? C132 C133 1.388(2) . ? C132 H132 0.94(3) . ? C133 C134 1.381(3) . ? C133 H133 0.96(3) . ? C134 C135 1.390(3) . ? C134 H134 0.97(3) . ? C135 C136 1.386(2) . ? C135 H135 0.92(3) . ? C136 H136 0.95(3) . ? P2 C221 1.8123(16) . ? P2 C231 1.8164(17) . ? P2 C211 1.8182(16) . ? C211 C216 1.389(2) . ? C211 C212 1.393(2) . ? C212 C213 1.389(3) . ? C212 H212 0.92(3) . ? C213 C214 1.380(3) . ? C213 H213 0.97(3) . ? C214 C215 1.369(3) . ? C214 H214 0.92(3) . ? C215 C216 1.392(3) . ? C215 H215 0.95(3) . ? C216 H216 0.95(3) . ? C221 C226 1.392(2) . ? C221 C222 1.396(2) . ? C222 C223 1.386(3) . ? C222 H222 0.98(3) . ? C223 C224 1.386(3) . ? C223 H223 0.93(3) . ? C224 C225 1.384(3) . ? C224 H224 0.93(3) . ? C225 C226 1.389(2) . ? C225 H225 0.96(3) . ? C226 H226 0.93(3) . ? C231 C232 1.382(3) . ? C231 C236 1.389(3) . ? C232 C233 1.391(3) . ? C232 H232 0.88(3) . ? C233 C234 1.371(4) . ? C233 H233 0.94(4) . ? C234 C235 1.376(3) . ? C234 H234 0.97(3) . ? C235 C236 1.388(3) . ? C235 H235 0.96(3) . ? C236 H236 0.96(3) . ? 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 P2 Au1 P1 136.711(14) . . ? P2 Au1 Cl1 114.193(14) . . ? P1 Au1 Cl1 108.738(14) . . ? P2 Au1 Au1 80.119(10) . 2 ? P1 Au1 Au1 89.576(10) . 2 ? Cl1 Au1 Au1 111.437(12) . 2 ? C111 P1 C131 103.99(7) . . ? C111 P1 C121 106.12(7) . . ? C131 P1 C121 104.35(7) . . ? C111 P1 Au1 119.46(5) . . ? C131 P1 Au1 108.41(5) . . ? C121 P1 Au1 113.13(6) . . ? C116 C111 C112 119.21(14) . . ? C116 C111 P1 119.49(12) . . ? C112 C111 P1 121.30(11) . . ? C113 C112 C111 120.30(15) . . ? C113 C112 H112 120.4(15) . . ? C111 C112 H112 119.3(15) . . ? C114 C113 C112 120.17(16) . . ? C114 C113 H113 118.1(16) . . ? C112 C113 H113 121.7(16) . . ? C113 C114 C115 119.91(15) . . ? C113 C114 H114 122.0(15) . . ? C115 C114 H114 118.1(15) . . ? C114 C115 C116 120.28(15) . . ? C114 C115 H115 119.6(15) . . ? C116 C115 H115 120.1(15) . . ? C115 C116 C111 120.12(15) . . ? C115 C116 H116 117.8(15) . . ? C111 C116 H116 122.0(15) . . ? C126 C121 C122 118.72(16) . . ? C126 C121 P1 118.10(14) . . ? C122 C121 P1 123.13(13) . . ? C121 C122 C123 120.56(19) . . ? C121 C122 H122 119.3(18) . . ? C123 C122 H122 120.1(18) . . ? C124 C123 C122 120.3(2) . . ? C124 C123 H123 120.3(19) . . ? C122 C123 H123 119.3(19) . . ? C123 C124 C125 119.58(19) . . ? C123 C124 H124 120.3(19) . . ? C125 C124 H124 120.1(19) . . ? C124 C125 C126 120.4(2) . . ? C124 C125 H125 123(2) . . ? C126 C125 H125 116(2) . . ? C121 C126 C125 120.5(2) . . ? C121 C126 H126 118.5(17) . . ? C125 C126 H126 121.0(17) . . ? C132 C131 C136 119.58(15) . . ? C132 C131 P1 123.10(12) . . ? C136 C131 P1 117.31(12) . . ? C133 C132 C131 120.05(16) . . ? C133 C132 H132 119.4(15) . . ? C131 C132 H132 120.6(15) . . ? C134 C133 C132 120.08(17) . . ? C134 C133 H133 118.3(16) . . ? C132 C133 H133 121.6(16) . . ? C133 C134 C135 120.26(16) . . ? C133 C134 H134 120.2(16) . . ? C135 C134 H134 119.5(16) . . ? C136 C135 C134 119.88(17) . . ? C136 C135 H135 116.6(16) . . ? C134 C135 H135 123.4(16) . . ? C135 C136 C131 120.15(16) . . ? C135 C136 H136 120.4(15) . . ? C131 C136 H136 119.4(15) . . ? C221 P2 C231 104.44(8) . . ? C221 P2 C211 105.74(7) . . ? C231 P2 C211 105.48(7) . . ? C221 P2 Au1 119.50(5) . . ? C231 P2 Au1 111.13(6) . . ? C211 P2 Au1 109.54(5) . . ? C216 C211 C212 118.76(16) . . ? C216 C211 P2 123.10(13) . . ? C212 C211 P2 118.08(13) . . ? C213 C212 C211 120.37(19) . . ? C213 C212 H212 120.3(17) . . ? C211 C212 H212 119.4(17) . . ? C214 C213 C212 120.16(19) . . ? C214 C213 H213 119.6(17) . . ? C212 C213 H213 120.2(17) . . ? C215 C214 C213 119.99(18) . . ? C215 C214 H214 121.1(18) . . ? C213 C214 H214 118.9(18) . . ? C214 C215 C216 120.40(19) . . ? C214 C215 H215 120.5(17) . . ? C216 C215 H215 119.1(17) . . ? C211 C216 C215 120.31(18) . . ? C211 C216 H216 120.1(16) . . ? C215 C216 H216 119.6(16) . . ? C226 C221 C222 119.35(15) . . ? C226 C221 P2 118.68(12) . . ? C222 C221 P2 121.96(13) . . ? C223 C222 C221 120.21(17) . . ? C223 C222 H222 122.1(16) . . ? C221 C222 H222 117.7(16) . . ? C222 C223 C224 119.96(17) . . ? C222 C223 H223 118.9(17) . . ? C224 C223 H223 121.1(17) . . ? C225 C224 C223 120.30(17) . . ? C225 C224 H224 120.0(17) . . ? C223 C224 H224 119.7(17) . . ? C224 C225 C226 119.88(18) . . ? C224 C225 H225 118.9(16) . . ? C226 C225 H225 121.2(16) . . ? C225 C226 C221 120.30(16) . . ? C225 C226 H226 120.2(15) . . ? C221 C226 H226 119.5(15) . . ? C232 C231 C236 118.64(17) . . ? C232 C231 P2 123.46(14) . . ? C236 C231 P2 117.79(13) . . ? C231 C232 C233 120.4(2) . . ? C231 C232 H232 122(2) . . ? C233 C232 H232 118(2) . . ? C234 C233 C232 120.7(2) . . ? C234 C233 H233 118(2) . . ? C232 C233 H233 121(2) . . ? C233 C234 C235 119.4(2) . . ? C233 C234 H234 120.1(19) . . ? C235 C234 H234 120.5(19) . . ? C234 C235 C236 120.4(2) . . ? C234 C235 H235 120.3(18) . . ? C236 C235 H235 119.3(18) . . ? C235 C236 C231 120.49(19) . . ? C235 C236 H236 121.1(17) . . ? C231 C236 H236 118.3(17) . . ? 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 P2 Au1 P1 C111 179.55(6) . . . . ? Cl1 Au1 P1 C111 7.14(6) . . . . ? Au1 Au1 P1 C111 -105.41(6) 2 . . . ? P2 Au1 P1 C131 60.81(6) . . . . ? Cl1 Au1 P1 C131 -111.60(5) . . . . ? Au1 Au1 P1 C131 135.85(5) 2 . . . ? P2 Au1 P1 C121 -54.42(6) . . . . ? Cl1 Au1 P1 C121 133.17(6) . . . . ? Au1 Au1 P1 C121 20.62(6) 2 . . . ? C131 P1 C111 C116 146.58(13) . . . . ? C121 P1 C111 C116 -103.67(13) . . . . ? Au1 P1 C111 C116 25.61(15) . . . . ? C131 P1 C111 C112 -33.09(15) . . . . ? C121 P1 C111 C112 76.66(15) . . . . ? Au1 P1 C111 C112 -154.07(12) . . . . ? C116 C111 C112 C113 0.9(3) . . . . ? P1 C111 C112 C113 -179.44(14) . . . . ? C111 C112 C113 C114 -0.8(3) . . . . ? C112 C113 C114 C115 0.7(3) . . . . ? C113 C114 C115 C116 -0.7(3) . . . . ? C114 C115 C116 C111 0.7(3) . . . . ? C112 C111 C116 C115 -0.8(2) . . . . ? P1 C111 C116 C115 179.49(13) . . . . ? C111 P1 C121 C126 165.72(15) . . . . ? C131 P1 C121 C126 -84.78(17) . . . . ? Au1 P1 C121 C126 32.85(17) . . . . ? C111 P1 C121 C122 -16.96(19) . . . . ? C131 P1 C121 C122 92.54(18) . . . . ? Au1 P1 C121 C122 -149.83(16) . . . . ? C126 C121 C122 C123 0.7(3) . . . . ? P1 C121 C122 C123 -176.6(2) . . . . ? C121 C122 C123 C124 -0.5(4) . . . . ? C122 C123 C124 C125 0.0(4) . . . . ? C123 C124 C125 C126 0.2(4) . . . . ? C122 C121 C126 C125 -0.4(3) . . . . ? P1 C121 C126 C125 177.0(2) . . . . ? C124 C125 C126 C121 0.0(4) . . . . ? C111 P1 C131 C132 100.25(15) . . . . ? C121 P1 C131 C132 -10.80(16) . . . . ? Au1 P1 C131 C132 -131.63(13) . . . . ? C111 P1 C131 C136 -81.07(14) . . . . ? C121 P1 C131 C136 167.88(13) . . . . ? Au1 P1 C131 C136 47.05(14) . . . . ? C136 C131 C132 C133 0.0(3) . . . . ? P1 C131 C132 C133 178.62(14) . . . . ? C131 C132 C133 C134 -0.4(3) . . . . ? C132 C133 C134 C135 0.8(3) . . . . ? C133 C134 C135 C136 -0.6(3) . . . . ? C134 C135 C136 C131 0.2(3) . . . . ? C132 C131 C136 C135 0.2(3) . . . . ? P1 C131 C136 C135 -178.55(14) . . . . ? P1 Au1 P2 C221 169.96(6) . . . . ? Cl1 Au1 P2 C221 -17.92(6) . . . . ? Au1 Au1 P2 C221 91.26(6) 2 . . . ? P1 Au1 P2 C231 48.23(6) . . . . ? Cl1 Au1 P2 C231 -139.65(6) . . . . ? Au1 Au1 P2 C231 -30.48(6) 2 . . . ? P1 Au1 P2 C211 -67.93(6) . . . . ? Cl1 Au1 P2 C211 104.19(6) . . . . ? Au1 Au1 P2 C211 -146.64(6) 2 . . . ? C221 P2 C211 C216 -16.25(17) . . . . ? C231 P2 C211 C216 94.05(16) . . . . ? Au1 P2 C211 C216 -146.26(14) . . . . ? C221 P2 C211 C212 160.84(14) . . . . ? C231 P2 C211 C212 -88.86(15) . . . . ? Au1 P2 C211 C212 30.83(15) . . . . ? C216 C211 C212 C213 0.7(3) . . . . ? P2 C211 C212 C213 -176.50(16) . . . . ? C211 C212 C213 C214 -0.8(3) . . . . ? C212 C213 C214 C215 -0.1(3) . . . . ? C213 C214 C215 C216 1.0(3) . . . . ? C212 C211 C216 C215 0.2(3) . . . . ? P2 C211 C216 C215 177.30(15) . . . . ? C214 C215 C216 C211 -1.1(3) . . . . ? C231 P2 C221 C226 144.83(14) . . . . ? C211 P2 C221 C226 -104.13(14) . . . . ? Au1 P2 C221 C226 19.84(15) . . . . ? C231 P2 C221 C222 -36.75(16) . . . . ? C211 P2 C221 C222 74.28(16) . . . . ? Au1 P2 C221 C222 -161.75(12) . . . . ? C226 C221 C222 C223 0.8(3) . . . . ? P2 C221 C222 C223 -177.56(15) . . . . ? C221 C222 C223 C224 -0.6(3) . . . . ? C222 C223 C224 C225 0.3(3) . . . . ? C223 C224 C225 C226 -0.3(3) . . . . ? C224 C225 C226 C221 0.6(3) . . . . ? C222 C221 C226 C225 -0.8(3) . . . . ? P2 C221 C226 C225 177.61(14) . . . . ? C221 P2 C231 C232 110.8(2) . . . . ? C211 P2 C231 C232 -0.4(2) . . . . ? Au1 P2 C231 C232 -119.1(2) . . . . ? C221 P2 C231 C236 -73.12(17) . . . . ? C211 P2 C231 C236 175.67(16) . . . . ? Au1 P2 C231 C236 57.03(17) . . . . ? C236 C231 C232 C233 0.0(4) . . . . ? P2 C231 C232 C233 176.1(3) . . . . ? C231 C232 C233 C234 -1.0(5) . . . . ? C232 C233 C234 C235 1.6(5) . . . . ? C233 C234 C235 C236 -1.2(5) . . . . ? C234 C235 C236 C231 0.2(4) . . . . ? C232 C231 C236 C235 0.4(3) . . . . ? P2 C231 C236 C235 -175.89(19) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.95(3) 2.75(2) 3.5486(17) 142(2) 2_556 C116 H116 Cl1 0.92(2) 2.80(2) 3.5270(16) 137.3(18) . C226 H226 Cl1 0.93(3) 2.72(3) 3.6221(17) 165(2) . _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 32.43 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.030 _refine_diff_density_min -0.711 _refine_diff_density_rms 0.084 #==END data_137Koff _database_code_depnum_ccdc_archive 'CCDC 708781' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8546(2) _cell_length_b 11.82870(10) _cell_length_c 14.1760(2) _cell_angle_alpha 113.0546(10) _cell_angle_beta 95.5288(8) _cell_angle_gamma 109.6372(9) _cell_volume 1521.82(4) _cell_formula_units_Z 2 _cell_measurement_temperature 137(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 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.051 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.741 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 137(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46909 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.0159 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.31 _reflns_number_total 10772 _reflns_number_gt 10724 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0027P)^2^+1.3667P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10772 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0136 _refine_ls_R_factor_gt 0.0135 _refine_ls_wR_factor_ref 0.0362 _refine_ls_wR_factor_gt 0.0361 _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_restrained_S_all 1.123 _refine_ls_shift/su_max 0.003 _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 0.210983(5) 0.246340(5) 0.275619(4) 0.01554(2) Uani 1 1 d . . . P1 P 0.30567(3) 0.09708(3) 0.27603(3) 0.01466(5) Uani 1 1 d . . . C111 C 0.25491(13) 0.00371(13) 0.35129(10) 0.0155(2) Uani 1 1 d . . . C112 C 0.34063(14) -0.04279(15) 0.38964(12) 0.0207(2) Uani 1 1 d . . . H112 H 0.430(2) -0.021(2) 0.3780(17) 0.025 Uiso 1 1 d . . . C113 C 0.29948(16) -0.11498(16) 0.44655(13) 0.0233(3) Uani 1 1 d . . . H113 H 0.357(2) -0.146(2) 0.4722(18) 0.028 Uiso 1 1 d . . . C114 C 0.17253(16) -0.14045(15) 0.46610(12) 0.0222(3) Uani 1 1 d . . . H114 H 0.142(2) -0.193(2) 0.5033(17) 0.027 Uiso 1 1 d . . . C115 C 0.08684(15) -0.09389(14) 0.42850(12) 0.0215(2) Uani 1 1 d . . . H115 H -0.001(2) -0.110(2) 0.4434(17) 0.026 Uiso 1 1 d . . . C116 C 0.12770(13) -0.02148(14) 0.37172(11) 0.0180(2) Uani 1 1 d . . . H116 H 0.070(2) 0.012(2) 0.3501(16) 0.022 Uiso 1 1 d . . . C121 C 0.28860(13) -0.02675(14) 0.14311(10) 0.0181(2) Uani 1 1 d . . . C122 C 0.2773(2) -0.15580(16) 0.11978(13) 0.0316(3) Uani 1 1 d . . . H122 H 0.273(2) -0.183(2) 0.175(2) 0.038 Uiso 1 1 d . . . C123 C 0.2712(3) -0.24357(18) 0.01739(15) 0.0406(5) Uani 1 1 d . . . H123 H 0.260(3) -0.333(3) 0.004(2) 0.049 Uiso 1 1 d . . . C124 C 0.2751(2) -0.20395(19) -0.06214(14) 0.0364(4) Uani 1 1 d . . . H124 H 0.269(3) -0.264(3) -0.131(2) 0.044 Uiso 1 1 d . . . C125 C 0.2856(3) -0.0762(2) -0.03942(15) 0.0400(4) Uani 1 1 d . . . H125 H 0.291(3) -0.044(3) -0.092(2) 0.048 Uiso 1 1 d . . . C126 C 0.2916(2) 0.01217(19) 0.06232(13) 0.0314(3) Uani 1 1 d . . . H126 H 0.300(2) 0.098(3) 0.077(2) 0.038 Uiso 1 1 d . . . C131 C 0.48738(13) 0.19058(13) 0.33273(10) 0.0161(2) Uani 1 1 d . . . C132 C 0.58234(14) 0.15044(16) 0.28568(12) 0.0221(3) Uani 1 1 d . . . H132 H 0.553(2) 0.069(2) 0.2206(18) 0.026 Uiso 1 1 d . . . C133 C 0.72054(15) 0.22858(18) 0.33283(13) 0.0263(3) Uani 1 1 d . . . H133 H 0.787(2) 0.202(2) 0.3017(19) 0.032 Uiso 1 1 d . . . C134 C 0.76428(15) 0.34731(17) 0.42607(13) 0.0252(3) Uani 1 1 d . . . H134 H 0.860(2) 0.400(2) 0.4591(18) 0.030 Uiso 1 1 d . . . C135 C 0.67015(16) 0.38778(16) 0.47364(12) 0.0249(3) Uani 1 1 d . . . H135 H 0.696(2) 0.471(2) 0.5349(18) 0.030 Uiso 1 1 d . . . C136 C 0.53228(15) 0.30988(15) 0.42727(11) 0.0215(2) Uani 1 1 d . . . H136 H 0.468(2) 0.338(2) 0.4592(17) 0.026 Uiso 1 1 d . . . P2 P 0.23056(3) 0.39141(3) 0.20064(3) 0.01599(6) Uani 1 1 d . . . C211 C 0.39792(13) 0.52995(14) 0.26082(10) 0.0174(2) Uani 1 1 d . . . C212 C 0.50580(16) 0.50535(18) 0.29687(15) 0.0271(3) Uani 1 1 d . . . H212 H 0.491(2) 0.417(2) 0.2860(19) 0.033 Uiso 1 1 d . . . C213 C 0.63387(16) 0.6089(2) 0.34835(15) 0.0316(3) Uani 1 1 d . . . H213 H 0.708(2) 0.593(2) 0.375(2) 0.038 Uiso 1 1 d . . . C214 C 0.65633(16) 0.73732(18) 0.36343(13) 0.0291(3) Uani 1 1 d . . . H214 H 0.740(2) 0.805(2) 0.3973(19) 0.035 Uiso 1 1 d . . . C215 C 0.55115(17) 0.76317(16) 0.32684(15) 0.0298(3) Uani 1 1 d . . . H215 H 0.567(2) 0.850(3) 0.338(2) 0.036 Uiso 1 1 d . . . C216 C 0.42167(15) 0.65999(15) 0.27621(13) 0.0246(3) Uani 1 1 d . . . H216 H 0.349(2) 0.681(2) 0.2539(18) 0.029 Uiso 1 1 d . . . C221 C 0.11061(13) 0.46865(13) 0.20695(11) 0.0173(2) Uani 1 1 d . . . C222 C 0.09267(16) 0.52548(16) 0.13977(13) 0.0239(3) Uani 1 1 d . . . H222 H 0.144(2) 0.520(2) 0.0869(18) 0.029 Uiso 1 1 d . . . C223 C 0.00337(17) 0.58821(17) 0.14978(13) 0.0265(3) Uani 1 1 d . . . H223 H -0.005(2) 0.627(2) 0.1046(19) 0.032 Uiso 1 1 d . . . C224 C -0.06901(17) 0.59320(16) 0.22586(13) 0.0260(3) Uani 1 1 d . . . H224 H -0.129(2) 0.636(2) 0.2320(18) 0.031 Uiso 1 1 d . . . C225 C -0.05188(17) 0.53640(17) 0.29239(14) 0.0260(3) Uani 1 1 d . . . H225 H -0.103(2) 0.543(2) 0.3464(18) 0.031 Uiso 1 1 d . . . C226 C 0.03739(15) 0.47391(15) 0.28288(12) 0.0208(2) Uani 1 1 d . . . H226 H 0.049(2) 0.434(2) 0.3266(17) 0.025 Uiso 1 1 d . . . C231 C 0.22006(14) 0.30825(14) 0.05957(11) 0.0198(2) Uani 1 1 d . . . C232 C 0.3237(2) 0.3510(2) 0.01540(15) 0.0401(5) Uani 1 1 d . . . H232 H 0.401(3) 0.428(3) 0.055(2) 0.048 Uiso 1 1 d . . . C233 C 0.3126(2) 0.2779(3) -0.09186(17) 0.0535(7) Uani 1 1 d . . . H233 H 0.383(3) 0.303(3) -0.121(3) 0.064 Uiso 1 1 d . . . C234 C 0.1991(2) 0.1611(2) -0.15521(14) 0.0391(4) Uani 1 1 d . . . H234 H 0.194(3) 0.109(3) -0.230(2) 0.047 Uiso 1 1 d . . . C235 C 0.0949(2) 0.1188(2) -0.11163(14) 0.0350(4) Uani 1 1 d . . . H235 H 0.018(3) 0.036(3) -0.153(2) 0.042 Uiso 1 1 d . . . C236 C 0.10485(17) 0.19165(18) -0.00487(13) 0.0297(3) Uani 1 1 d . . . H236 H 0.032(2) 0.161(2) 0.0248(19) 0.036 Uiso 1 1 d . . . Cl1 Cl 0.06797(4) 0.26640(4) 0.40846(3) 0.02475(7) 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 0.01491(2) 0.01644(2) 0.01705(2) 0.00936(2) 0.00425(2) 0.00630(2) P1 0.01539(13) 0.01606(13) 0.01492(13) 0.00865(11) 0.00521(11) 0.00684(11) C111 0.0169(5) 0.0160(5) 0.0154(5) 0.0086(4) 0.0052(4) 0.0067(4) C112 0.0195(6) 0.0259(6) 0.0255(6) 0.0170(5) 0.0087(5) 0.0121(5) C113 0.0241(6) 0.0279(7) 0.0276(7) 0.0193(6) 0.0083(5) 0.0130(5) C114 0.0265(6) 0.0214(6) 0.0236(6) 0.0146(5) 0.0101(5) 0.0089(5) C115 0.0216(6) 0.0205(6) 0.0268(7) 0.0137(5) 0.0121(5) 0.0084(5) C116 0.0169(5) 0.0180(5) 0.0215(6) 0.0109(5) 0.0059(4) 0.0074(4) C121 0.0175(5) 0.0194(5) 0.0156(5) 0.0074(4) 0.0046(4) 0.0060(4) C122 0.0509(10) 0.0188(6) 0.0215(7) 0.0086(5) 0.0119(7) 0.0100(6) C123 0.0657(13) 0.0194(7) 0.0265(8) 0.0050(6) 0.0166(8) 0.0110(8) C124 0.0481(10) 0.0312(8) 0.0195(7) 0.0043(6) 0.0108(7) 0.0124(8) C125 0.0664(13) 0.0458(10) 0.0207(7) 0.0177(7) 0.0192(8) 0.0323(10) C126 0.0519(10) 0.0340(8) 0.0219(7) 0.0160(6) 0.0173(7) 0.0270(8) C131 0.0158(5) 0.0177(5) 0.0164(5) 0.0098(4) 0.0047(4) 0.0060(4) C132 0.0187(6) 0.0253(6) 0.0211(6) 0.0089(5) 0.0071(5) 0.0091(5) C133 0.0184(6) 0.0368(8) 0.0251(7) 0.0153(6) 0.0085(5) 0.0106(6) C134 0.0185(6) 0.0294(7) 0.0246(7) 0.0158(6) 0.0020(5) 0.0028(5) C135 0.0248(6) 0.0220(6) 0.0206(6) 0.0082(5) -0.0001(5) 0.0043(5) C136 0.0226(6) 0.0209(6) 0.0192(6) 0.0076(5) 0.0044(5) 0.0087(5) P2 0.01636(13) 0.01793(14) 0.01695(14) 0.01034(12) 0.00536(11) 0.00752(11) C211 0.0163(5) 0.0203(6) 0.0164(5) 0.0093(4) 0.0044(4) 0.0070(4) C212 0.0199(6) 0.0319(8) 0.0376(8) 0.0227(7) 0.0082(6) 0.0112(6) C213 0.0175(6) 0.0437(9) 0.0380(9) 0.0241(8) 0.0061(6) 0.0110(6) C214 0.0186(6) 0.0326(8) 0.0247(7) 0.0075(6) 0.0058(5) 0.0038(6) C215 0.0238(7) 0.0191(6) 0.0357(8) 0.0055(6) 0.0073(6) 0.0050(5) C216 0.0206(6) 0.0206(6) 0.0299(7) 0.0096(5) 0.0045(5) 0.0083(5) C221 0.0166(5) 0.0186(5) 0.0186(5) 0.0102(4) 0.0038(4) 0.0074(4) C222 0.0260(7) 0.0299(7) 0.0243(6) 0.0179(6) 0.0072(5) 0.0141(6) C223 0.0300(7) 0.0292(7) 0.0274(7) 0.0173(6) 0.0041(6) 0.0157(6) C224 0.0269(7) 0.0251(7) 0.0293(7) 0.0123(6) 0.0047(6) 0.0150(6) C225 0.0283(7) 0.0300(7) 0.0306(7) 0.0172(6) 0.0125(6) 0.0187(6) C226 0.0227(6) 0.0240(6) 0.0221(6) 0.0140(5) 0.0075(5) 0.0123(5) C231 0.0211(6) 0.0223(6) 0.0174(5) 0.0101(5) 0.0049(5) 0.0091(5) C232 0.0338(9) 0.0401(10) 0.0230(7) 0.0056(7) 0.0126(7) -0.0026(7) C233 0.0426(11) 0.0630(14) 0.0251(8) 0.0068(9) 0.0178(8) 0.0011(10) C234 0.0389(9) 0.0482(11) 0.0186(7) 0.0070(7) 0.0062(6) 0.0146(8) C235 0.0326(8) 0.0371(9) 0.0211(7) 0.0072(6) -0.0004(6) 0.0070(7) C236 0.0253(7) 0.0334(8) 0.0222(7) 0.0112(6) 0.0043(5) 0.0047(6) Cl1 0.02709(15) 0.02959(16) 0.03283(17) 0.02146(14) 0.01947(14) 0.01699(13) _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 P2 2.3122(3) . ? Au1 P1 2.3238(3) . ? Au1 Cl1 2.5443(3) . ? Au1 Au1 7.44986(18) 2 ? P1 C111 1.8135(13) . ? P1 C131 1.8142(13) . ? P1 C121 1.8218(14) . ? C111 C112 1.3944(19) . ? C111 C116 1.3955(18) . ? C112 C113 1.390(2) . ? C112 H112 0.97(2) . ? C113 C114 1.388(2) . ? C113 H113 0.93(2) . ? C114 C115 1.390(2) . ? C114 H114 0.96(2) . ? C115 C116 1.3898(19) . ? C115 H115 0.97(2) . ? C116 H116 0.93(2) . ? C121 C122 1.388(2) . ? C121 C126 1.391(2) . ? C122 C123 1.394(2) . ? C122 H122 0.96(3) . ? C123 C124 1.379(3) . ? C123 H123 0.96(3) . ? C124 C125 1.377(3) . ? C124 H124 0.93(3) . ? C125 C126 1.390(2) . ? C125 H125 0.96(3) . ? C126 H126 0.93(3) . ? C131 C132 1.3950(19) . ? C131 C136 1.3984(19) . ? C132 C133 1.394(2) . ? C132 H132 0.96(2) . ? C133 C134 1.386(2) . ? C133 H133 0.96(2) . ? C134 C135 1.392(2) . ? C134 H134 0.97(2) . ? C135 C136 1.389(2) . ? C135 H135 0.95(2) . ? C136 H136 0.95(2) . ? P2 C221 1.8154(14) . ? P2 C211 1.8218(14) . ? P2 C231 1.8221(14) . ? C211 C216 1.393(2) . ? C211 C212 1.395(2) . ? C212 C213 1.388(2) . ? C212 H212 0.94(2) . ? C213 C214 1.378(3) . ? C213 H213 0.96(3) . ? C214 C215 1.382(3) . ? C214 H214 0.91(2) . ? C215 C216 1.395(2) . ? C215 H215 0.93(3) . ? C216 H216 0.96(2) . ? C221 C226 1.3928(19) . ? C221 C222 1.3966(19) . ? C222 C223 1.392(2) . ? C222 H222 0.97(2) . ? C223 C224 1.389(2) . ? C223 H223 0.94(2) . ? C224 C225 1.386(2) . ? C224 H224 0.94(2) . ? C225 C226 1.390(2) . ? C225 H225 0.98(2) . ? C226 H226 0.94(2) . ? C231 C232 1.384(2) . ? C231 C236 1.391(2) . ? C232 C233 1.392(3) . ? C232 H232 0.92(3) . ? C233 C234 1.380(3) . ? C233 H233 0.91(3) . ? C234 C235 1.381(3) . ? C234 H234 0.98(3) . ? C235 C236 1.389(2) . ? C235 H235 0.95(3) . ? C236 H236 0.96(2) . ? 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 P2 Au1 P1 136.814(12) . . ? P2 Au1 Cl1 114.185(12) . . ? P1 Au1 Cl1 108.649(12) . . ? P2 Au1 Au1 80.288(9) . 2 ? P1 Au1 Au1 89.278(8) . 2 ? Cl1 Au1 Au1 111.599(10) . 2 ? C111 P1 C131 103.86(6) . . ? C111 P1 C121 106.07(6) . . ? C131 P1 C121 104.20(6) . . ? C111 P1 Au1 119.56(4) . . ? C131 P1 Au1 108.53(4) . . ? C121 P1 Au1 113.20(5) . . ? C112 C111 C116 119.33(12) . . ? C112 C111 P1 121.37(10) . . ? C116 C111 P1 119.29(10) . . ? C113 C112 C111 120.50(13) . . ? C113 C112 H112 120.7(13) . . ? C111 C112 H112 118.8(13) . . ? C114 C113 C112 119.93(14) . . ? C114 C113 H113 119.6(14) . . ? C112 C113 H113 120.5(14) . . ? C113 C114 C115 119.87(13) . . ? C113 C114 H114 120.5(13) . . ? C115 C114 H114 119.6(13) . . ? C114 C115 C116 120.38(13) . . ? C114 C115 H115 119.9(13) . . ? C116 C115 H115 119.7(13) . . ? C115 C116 C111 119.99(13) . . ? C115 C116 H116 118.5(13) . . ? C111 C116 H116 121.5(13) . . ? C122 C121 C126 118.80(14) . . ? C122 C121 P1 123.14(11) . . ? C126 C121 P1 118.03(11) . . ? C121 C122 C123 120.25(16) . . ? C121 C122 H122 118.4(15) . . ? C123 C122 H122 121.3(15) . . ? C124 C123 C122 120.61(18) . . ? C124 C123 H123 121.7(17) . . ? C122 C123 H123 117.6(17) . . ? C125 C124 C123 119.31(16) . . ? C125 C124 H124 121.1(17) . . ? C123 C124 H124 119.6(17) . . ? C124 C125 C126 120.63(17) . . ? C124 C125 H125 122.0(16) . . ? C126 C125 H125 117.4(16) . . ? C125 C126 C121 120.40(16) . . ? C125 C126 H126 119.8(16) . . ? C121 C126 H126 119.8(16) . . ? C132 C131 C136 119.36(13) . . ? C132 C131 P1 123.28(10) . . ? C136 C131 P1 117.35(10) . . ? C133 C132 C131 120.16(14) . . ? C133 C132 H132 119.8(13) . . ? C131 C132 H132 120.0(13) . . ? C134 C133 C132 120.15(14) . . ? C134 C133 H133 118.8(14) . . ? C132 C133 H133 121.0(14) . . ? C133 C134 C135 120.02(14) . . ? C133 C134 H134 119.8(14) . . ? C135 C134 H134 120.2(14) . . ? C136 C135 C134 120.05(14) . . ? C136 C135 H135 117.5(14) . . ? C134 C135 H135 122.2(14) . . ? C135 C136 C131 120.26(14) . . ? C135 C136 H136 120.0(13) . . ? C131 C136 H136 119.7(13) . . ? C221 P2 C211 105.86(6) . . ? C221 P2 C231 104.43(6) . . ? C211 P2 C231 105.55(6) . . ? C221 P2 Au1 119.50(5) . . ? C211 P2 Au1 109.47(5) . . ? C231 P2 Au1 111.05(5) . . ? C216 C211 C212 118.74(13) . . ? C216 C211 P2 122.97(11) . . ? C212 C211 P2 118.23(11) . . ? C213 C212 C211 120.61(16) . . ? C213 C212 H212 120.2(14) . . ? C211 C212 H212 119.2(14) . . ? C214 C213 C212 120.23(16) . . ? C214 C213 H213 119.1(15) . . ? C212 C213 H213 120.7(15) . . ? C213 C214 C215 119.97(15) . . ? C213 C214 H214 120.2(16) . . ? C215 C214 H214 119.8(16) . . ? C214 C215 C216 120.16(16) . . ? C214 C215 H215 119.5(15) . . ? C216 C215 H215 120.3(15) . . ? C211 C216 C215 120.28(15) . . ? C211 C216 H216 120.7(14) . . ? C215 C216 H216 119.0(14) . . ? C226 C221 C222 119.50(13) . . ? C226 C221 P2 118.69(10) . . ? C222 C221 P2 121.80(11) . . ? C223 C222 C221 120.03(14) . . ? C223 C222 H222 121.5(14) . . ? C221 C222 H222 118.5(14) . . ? C224 C223 C222 120.06(14) . . ? C224 C223 H223 121.8(14) . . ? C222 C223 H223 118.1(15) . . ? C225 C224 C223 120.06(14) . . ? C225 C224 H224 120.5(14) . . ? C223 C224 H224 119.5(14) . . ? C224 C225 C226 120.11(15) . . ? C224 C225 H225 118.3(14) . . ? C226 C225 H225 121.6(14) . . ? C225 C226 C221 120.24(13) . . ? C225 C226 H226 121.0(13) . . ? C221 C226 H226 118.8(13) . . ? C232 C231 C236 118.96(14) . . ? C232 C231 P2 123.26(12) . . ? C236 C231 P2 117.67(11) . . ? C231 C232 C233 120.36(17) . . ? C231 C232 H232 121.5(17) . . ? C233 C232 H232 118.1(17) . . ? C234 C233 C232 120.54(18) . . ? C234 C233 H233 118(2) . . ? C232 C233 H233 121(2) . . ? C233 C234 C235 119.26(17) . . ? C233 C234 H234 119.7(16) . . ? C235 C234 H234 121.1(16) . . ? C234 C235 C236 120.52(17) . . ? C234 C235 H235 120.6(16) . . ? C236 C235 H235 118.8(16) . . ? C235 C236 C231 120.35(16) . . ? C235 C236 H236 119.9(15) . . ? C231 C236 H236 119.7(15) . . ? 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 P2 Au1 P1 C111 179.62(5) . . . . ? Cl1 Au1 P1 C111 7.16(5) . . . . ? Au1 Au1 P1 C111 -105.44(5) 2 . . . ? P2 Au1 P1 C131 60.89(5) . . . . ? Cl1 Au1 P1 C131 -111.57(5) . . . . ? Au1 Au1 P1 C131 135.83(4) 2 . . . ? P2 Au1 P1 C121 -54.26(5) . . . . ? Cl1 Au1 P1 C121 133.27(5) . . . . ? Au1 Au1 P1 C121 20.67(5) 2 . . . ? C131 P1 C111 C112 -32.92(13) . . . . ? C121 P1 C111 C112 76.60(13) . . . . ? Au1 P1 C111 C112 -154.00(10) . . . . ? C131 P1 C111 C116 146.73(11) . . . . ? C121 P1 C111 C116 -103.76(11) . . . . ? Au1 P1 C111 C116 25.64(12) . . . . ? C116 C111 C112 C113 0.8(2) . . . . ? P1 C111 C112 C113 -179.56(12) . . . . ? C111 C112 C113 C114 -0.4(2) . . . . ? C112 C113 C114 C115 0.1(2) . . . . ? C113 C114 C115 C116 -0.2(2) . . . . ? C114 C115 C116 C111 0.6(2) . . . . ? C112 C111 C116 C115 -0.9(2) . . . . ? P1 C111 C116 C115 179.45(11) . . . . ? C111 P1 C121 C122 -16.32(15) . . . . ? C131 P1 C121 C122 92.95(15) . . . . ? Au1 P1 C121 C122 -149.33(13) . . . . ? C111 P1 C121 C126 165.84(13) . . . . ? C131 P1 C121 C126 -84.88(14) . . . . ? Au1 P1 C121 C126 32.84(14) . . . . ? C126 C121 C122 C123 1.0(3) . . . . ? P1 C121 C122 C123 -176.86(16) . . . . ? C121 C122 C123 C124 -0.6(3) . . . . ? C122 C123 C124 C125 0.2(4) . . . . ? C123 C124 C125 C126 -0.3(4) . . . . ? C124 C125 C126 C121 0.7(3) . . . . ? C122 C121 C126 C125 -1.1(3) . . . . ? P1 C121 C126 C125 176.88(16) . . . . ? C111 P1 C131 C132 100.08(13) . . . . ? C121 P1 C131 C132 -10.81(14) . . . . ? Au1 P1 C131 C132 -131.70(11) . . . . ? C111 P1 C131 C136 -81.19(12) . . . . ? C121 P1 C131 C136 167.93(11) . . . . ? Au1 P1 C131 C136 47.04(11) . . . . ? C136 C131 C132 C133 0.2(2) . . . . ? P1 C131 C132 C133 178.88(12) . . . . ? C131 C132 C133 C134 -0.7(2) . . . . ? C132 C133 C134 C135 0.9(2) . . . . ? C133 C134 C135 C136 -0.6(2) . . . . ? C134 C135 C136 C131 0.0(2) . . . . ? C132 C131 C136 C135 0.2(2) . . . . ? P1 C131 C136 C135 -178.61(12) . . . . ? P1 Au1 P2 C221 169.72(5) . . . . ? Cl1 Au1 P2 C221 -18.10(5) . . . . ? Au1 Au1 P2 C221 91.32(5) 2 . . . ? P1 Au1 P2 C211 -68.07(5) . . . . ? Cl1 Au1 P2 C211 104.11(5) . . . . ? Au1 Au1 P2 C211 -146.47(5) 2 . . . ? P1 Au1 P2 C231 48.09(5) . . . . ? Cl1 Au1 P2 C231 -139.74(5) . . . . ? Au1 Au1 P2 C231 -30.32(5) 2 . . . ? C221 P2 C211 C216 -16.91(14) . . . . ? C231 P2 C211 C216 93.46(13) . . . . ? Au1 P2 C211 C216 -146.95(11) . . . . ? C221 P2 C211 C212 160.42(12) . . . . ? C231 P2 C211 C212 -89.22(13) . . . . ? Au1 P2 C211 C212 30.37(13) . . . . ? C216 C211 C212 C213 0.9(2) . . . . ? P2 C211 C212 C213 -176.58(13) . . . . ? C211 C212 C213 C214 -0.7(3) . . . . ? C212 C213 C214 C215 -0.2(3) . . . . ? C213 C214 C215 C216 1.1(3) . . . . ? C212 C211 C216 C215 0.0(2) . . . . ? P2 C211 C216 C215 177.28(13) . . . . ? C214 C215 C216 C211 -0.9(3) . . . . ? C211 P2 C221 C226 -104.22(12) . . . . ? C231 P2 C221 C226 144.63(11) . . . . ? Au1 P2 C221 C226 19.76(13) . . . . ? C211 P2 C221 C222 74.15(13) . . . . ? C231 P2 C221 C222 -37.00(14) . . . . ? Au1 P2 C221 C222 -161.87(10) . . . . ? C226 C221 C222 C223 0.8(2) . . . . ? P2 C221 C222 C223 -177.59(12) . . . . ? C221 C222 C223 C224 -0.6(2) . . . . ? C222 C223 C224 C225 0.4(3) . . . . ? C223 C224 C225 C226 -0.2(3) . . . . ? C224 C225 C226 C221 0.3(2) . . . . ? C222 C221 C226 C225 -0.6(2) . . . . ? P2 C221 C226 C225 177.79(12) . . . . ? C221 P2 C231 C232 110.79(17) . . . . ? C211 P2 C231 C232 -0.59(18) . . . . ? Au1 P2 C231 C232 -119.13(16) . . . . ? C221 P2 C231 C236 -73.07(14) . . . . ? C211 P2 C231 C236 175.55(13) . . . . ? Au1 P2 C231 C236 57.01(14) . . . . ? C236 C231 C232 C233 -0.1(3) . . . . ? P2 C231 C232 C233 175.9(2) . . . . ? C231 C232 C233 C234 -0.9(4) . . . . ? C232 C233 C234 C235 1.4(4) . . . . ? C233 C234 C235 C236 -1.0(4) . . . . ? C234 C235 C236 C231 0.0(3) . . . . ? C232 C231 C236 C235 0.6(3) . . . . ? P2 C231 C236 C235 -175.70(15) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.96(2) 2.76(2) 3.5428(15) 139.9(17) 2_556 C116 H116 Cl1 0.93(2) 2.80(2) 3.5281(14) 135.6(16) . C226 H226 Cl1 0.94(2) 2.71(2) 3.6278(15) 166.4(17) . _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 32.31 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.841 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.071 #==END data_137Kon _database_code_depnum_ccdc_archive 'CCDC 708782' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8497(2) _cell_length_b 11.8235(2) _cell_length_c 14.1665(2) _cell_angle_alpha 113.0306(11) _cell_angle_beta 95.5779(9) _cell_angle_gamma 109.6278(10) _cell_volume 1519.50(4) _cell_formula_units_Z 2 _cell_measurement_temperature 137(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.654 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.058 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.738 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 137(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45386 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.0162 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.34 _reflns_number_total 10769 _reflns_number_gt 10717 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0000P)^2^+1.6342P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10769 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0140 _refine_ls_R_factor_gt 0.0139 _refine_ls_wR_factor_ref 0.0380 _refine_ls_wR_factor_gt 0.0375 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _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 0.211000(5) 0.246275(5) 0.275608(4) 0.01571(2) Uani 1 1 d . . . P1 P 0.30576(4) 0.09706(4) 0.27608(3) 0.01475(6) Uani 1 1 d . . . C111 C 0.25492(14) 0.00378(14) 0.35129(11) 0.0158(2) Uani 1 1 d . . . C112 C 0.34078(15) -0.04268(16) 0.38966(13) 0.0209(3) Uani 1 1 d . . . H112 H 0.432(2) -0.020(2) 0.3786(18) 0.025 Uiso 1 1 d . . . C113 C 0.29947(17) -0.11494(17) 0.44648(14) 0.0234(3) Uani 1 1 d . . . H113 H 0.356(2) -0.147(2) 0.4712(19) 0.028 Uiso 1 1 d . . . C114 C 0.17258(17) -0.14008(16) 0.46623(13) 0.0225(3) Uani 1 1 d . . . H114 H 0.143(2) -0.192(2) 0.5027(19) 0.027 Uiso 1 1 d . . . C115 C 0.08678(16) -0.09399(15) 0.42845(13) 0.0216(3) Uani 1 1 d . . . H115 H 0.000(2) -0.110(2) 0.4443(18) 0.026 Uiso 1 1 d . . . C116 C 0.12764(14) -0.02144(14) 0.37170(12) 0.0181(2) Uani 1 1 d . . . H116 H 0.068(2) 0.013(2) 0.3509(17) 0.022 Uiso 1 1 d . . . C121 C 0.28868(14) -0.02666(15) 0.14317(11) 0.0182(2) Uani 1 1 d . . . C122 C 0.2774(2) -0.15563(17) 0.11976(14) 0.0319(4) Uani 1 1 d . . . H122 H 0.273(3) -0.184(3) 0.175(2) 0.038 Uiso 1 1 d . . . C123 C 0.2714(3) -0.24378(19) 0.01753(16) 0.0413(5) Uani 1 1 d . . . H123 H 0.259(3) -0.333(3) 0.004(2) 0.050 Uiso 1 1 d . . . C124 C 0.2752(2) -0.2041(2) -0.06195(15) 0.0364(4) Uani 1 1 d . . . H124 H 0.269(3) -0.264(3) -0.131(2) 0.044 Uiso 1 1 d . . . C125 C 0.2857(3) -0.0762(2) -0.03932(16) 0.0401(5) Uani 1 1 d . . . H125 H 0.289(3) -0.045(3) -0.093(2) 0.048 Uiso 1 1 d . . . C126 C 0.2917(2) 0.0121(2) 0.06233(14) 0.0317(4) Uani 1 1 d . . . H126 H 0.300(3) 0.100(3) 0.077(2) 0.038 Uiso 1 1 d . . . C131 C 0.48740(14) 0.19068(14) 0.33272(11) 0.0163(2) Uani 1 1 d . . . C132 C 0.58230(15) 0.15019(17) 0.28560(13) 0.0224(3) Uani 1 1 d . . . H132 H 0.551(2) 0.070(2) 0.2205(19) 0.027 Uiso 1 1 d . . . C133 C 0.72057(16) 0.22857(19) 0.33291(14) 0.0263(3) Uani 1 1 d . . . H133 H 0.788(2) 0.201(2) 0.301(2) 0.032 Uiso 1 1 d . . . C134 C 0.76430(16) 0.34736(18) 0.42613(13) 0.0253(3) Uani 1 1 d . . . H134 H 0.860(2) 0.401(2) 0.4588(19) 0.030 Uiso 1 1 d . . . C135 C 0.67017(17) 0.38779(17) 0.47342(13) 0.0251(3) Uani 1 1 d . . . H135 H 0.696(2) 0.470(2) 0.5344(19) 0.030 Uiso 1 1 d . . . C136 C 0.53246(16) 0.30991(16) 0.42735(12) 0.0220(3) Uani 1 1 d . . . H136 H 0.468(2) 0.338(2) 0.4596(19) 0.026 Uiso 1 1 d . . . P2 P 0.23062(4) 0.39131(4) 0.20067(3) 0.01611(6) Uani 1 1 d . . . C211 C 0.39804(14) 0.52983(15) 0.26086(11) 0.0178(2) Uani 1 1 d . . . C212 C 0.50565(17) 0.50501(19) 0.29669(16) 0.0275(3) Uani 1 1 d . . . H212 H 0.490(2) 0.418(3) 0.287(2) 0.033 Uiso 1 1 d . . . C213 C 0.63389(17) 0.6087(2) 0.34836(16) 0.0314(4) Uani 1 1 d . . . H213 H 0.708(3) 0.593(3) 0.376(2) 0.038 Uiso 1 1 d . . . C214 C 0.65628(17) 0.73730(19) 0.36331(14) 0.0298(3) Uani 1 1 d . . . H214 H 0.741(3) 0.806(3) 0.399(2) 0.036 Uiso 1 1 d . . . C215 C 0.55107(18) 0.76292(17) 0.32684(16) 0.0296(3) Uani 1 1 d . . . H215 H 0.566(3) 0.850(3) 0.339(2) 0.036 Uiso 1 1 d . . . C216 C 0.42169(16) 0.65998(16) 0.27628(14) 0.0250(3) Uani 1 1 d . . . H216 H 0.349(2) 0.680(2) 0.2535(19) 0.030 Uiso 1 1 d . . . C221 C 0.11052(14) 0.46864(14) 0.20682(12) 0.0176(2) Uani 1 1 d . . . C222 C 0.09248(17) 0.52514(17) 0.13955(13) 0.0242(3) Uani 1 1 d . . . H222 H 0.143(2) 0.522(2) 0.0881(19) 0.029 Uiso 1 1 d . . . C223 C 0.00343(18) 0.58820(18) 0.14972(14) 0.0267(3) Uani 1 1 d . . . H223 H -0.006(2) 0.627(2) 0.104(2) 0.032 Uiso 1 1 d . . . C224 C -0.06895(18) 0.59310(17) 0.22573(14) 0.0263(3) Uani 1 1 d . . . H224 H -0.129(2) 0.635(2) 0.232(2) 0.032 Uiso 1 1 d . . . C225 C -0.05189(18) 0.53635(18) 0.29236(14) 0.0262(3) Uani 1 1 d . . . H225 H -0.102(2) 0.543(2) 0.346(2) 0.031 Uiso 1 1 d . . . C226 C 0.03740(16) 0.47387(16) 0.28286(13) 0.0212(3) Uani 1 1 d . . . H226 H 0.050(2) 0.435(2) 0.3272(18) 0.025 Uiso 1 1 d . . . C231 C 0.22010(15) 0.30829(15) 0.05951(12) 0.0200(2) Uani 1 1 d . . . C232 C 0.3236(2) 0.3508(2) 0.01523(16) 0.0403(5) Uani 1 1 d . . . H232 H 0.402(3) 0.425(3) 0.055(2) 0.048 Uiso 1 1 d . . . C233 C 0.3128(3) 0.2778(3) -0.09175(17) 0.0540(7) Uani 1 1 d . . . H233 H 0.384(3) 0.302(3) -0.121(3) 0.065 Uiso 1 1 d . . . C234 C 0.1993(2) 0.1612(2) -0.15517(15) 0.0395(5) Uani 1 1 d . . . H234 H 0.195(3) 0.110(3) -0.228(2) 0.047 Uiso 1 1 d . . . C235 C 0.0950(2) 0.1188(2) -0.11174(15) 0.0353(4) Uani 1 1 d . . . H235 H 0.016(3) 0.037(3) -0.153(2) 0.042 Uiso 1 1 d . . . C236 C 0.10500(18) 0.1918(2) -0.00480(14) 0.0299(3) Uani 1 1 d . . . H236 H 0.033(3) 0.161(3) 0.025(2) 0.036 Uiso 1 1 d . . . Cl1 Cl 0.06793(4) 0.26637(4) 0.40842(3) 0.02492(7) 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 0.01504(2) 0.01667(2) 0.01722(3) 0.00946(2) 0.00427(2) 0.00638(2) P1 0.01542(14) 0.01616(14) 0.01494(14) 0.00863(12) 0.00516(11) 0.00679(12) C111 0.0170(5) 0.0167(5) 0.0156(5) 0.0089(5) 0.0055(4) 0.0070(4) C112 0.0194(6) 0.0254(7) 0.0258(7) 0.0167(6) 0.0085(5) 0.0114(5) C113 0.0238(7) 0.0278(7) 0.0280(7) 0.0191(6) 0.0080(6) 0.0131(6) C114 0.0271(7) 0.0223(6) 0.0232(7) 0.0146(6) 0.0102(6) 0.0096(6) C115 0.0214(6) 0.0209(6) 0.0264(7) 0.0134(6) 0.0117(5) 0.0084(5) C116 0.0168(6) 0.0177(6) 0.0223(6) 0.0108(5) 0.0067(5) 0.0073(5) C121 0.0179(6) 0.0197(6) 0.0154(6) 0.0075(5) 0.0048(5) 0.0065(5) C122 0.0516(11) 0.0187(7) 0.0218(7) 0.0087(6) 0.0124(7) 0.0100(7) C123 0.0673(14) 0.0185(7) 0.0272(9) 0.0048(6) 0.0172(9) 0.0105(8) C124 0.0474(11) 0.0310(9) 0.0192(7) 0.0036(6) 0.0103(7) 0.0115(8) C125 0.0664(14) 0.0455(11) 0.0210(8) 0.0177(8) 0.0196(9) 0.0316(11) C126 0.0526(11) 0.0346(9) 0.0215(7) 0.0160(7) 0.0171(7) 0.0274(8) C131 0.0159(5) 0.0179(6) 0.0161(5) 0.0095(5) 0.0046(4) 0.0060(4) C132 0.0186(6) 0.0265(7) 0.0206(6) 0.0087(6) 0.0068(5) 0.0092(5) C133 0.0185(6) 0.0367(9) 0.0249(7) 0.0151(7) 0.0083(5) 0.0107(6) C134 0.0179(6) 0.0300(8) 0.0244(7) 0.0160(6) 0.0015(5) 0.0025(6) C135 0.0248(7) 0.0213(7) 0.0214(7) 0.0083(6) -0.0004(5) 0.0040(5) C136 0.0229(6) 0.0208(6) 0.0199(6) 0.0074(5) 0.0047(5) 0.0086(5) P2 0.01643(14) 0.01803(15) 0.01699(15) 0.01028(12) 0.00521(12) 0.00753(12) C211 0.0160(5) 0.0216(6) 0.0173(6) 0.0102(5) 0.0048(4) 0.0076(5) C212 0.0201(7) 0.0321(8) 0.0385(9) 0.0230(7) 0.0082(6) 0.0114(6) C213 0.0173(7) 0.0435(10) 0.0374(9) 0.0237(8) 0.0056(6) 0.0110(7) C214 0.0194(7) 0.0322(8) 0.0261(8) 0.0074(6) 0.0068(6) 0.0037(6) C215 0.0237(7) 0.0192(7) 0.0353(9) 0.0057(6) 0.0064(6) 0.0050(6) C216 0.0203(6) 0.0211(7) 0.0302(8) 0.0089(6) 0.0044(6) 0.0085(5) C221 0.0174(6) 0.0177(6) 0.0192(6) 0.0100(5) 0.0040(5) 0.0070(5) C222 0.0271(7) 0.0300(8) 0.0243(7) 0.0178(6) 0.0080(6) 0.0149(6) C223 0.0310(8) 0.0281(8) 0.0283(8) 0.0174(6) 0.0047(6) 0.0159(6) C224 0.0274(7) 0.0255(7) 0.0301(8) 0.0128(6) 0.0052(6) 0.0160(6) C225 0.0284(7) 0.0296(8) 0.0300(8) 0.0165(6) 0.0119(6) 0.0180(6) C226 0.0234(6) 0.0243(7) 0.0226(6) 0.0140(6) 0.0079(5) 0.0129(5) C231 0.0219(6) 0.0220(6) 0.0179(6) 0.0104(5) 0.0056(5) 0.0093(5) C232 0.0334(9) 0.0412(10) 0.0229(8) 0.0058(7) 0.0120(7) -0.0022(8) C233 0.0429(12) 0.0645(16) 0.0241(9) 0.0066(9) 0.0175(8) 0.0010(11) C234 0.0402(10) 0.0477(11) 0.0197(8) 0.0075(8) 0.0077(7) 0.0148(9) C235 0.0330(9) 0.0366(9) 0.0212(7) 0.0070(7) -0.0002(6) 0.0065(7) C236 0.0255(7) 0.0336(8) 0.0229(7) 0.0116(7) 0.0050(6) 0.0050(6) Cl1 0.02724(17) 0.02965(17) 0.03311(19) 0.02156(15) 0.01952(15) 0.01696(14) _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 P2 2.3100(4) . ? Au1 P1 2.3230(4) . ? Au1 Cl1 2.5439(4) . ? Au1 Au1 7.44377(19) 2 ? P1 C111 1.8112(14) . ? P1 C131 1.8124(14) . ? P1 C121 1.8206(15) . ? C111 C112 1.394(2) . ? C111 C116 1.3958(19) . ? C112 C113 1.389(2) . ? C112 H112 0.98(2) . ? C113 C114 1.388(2) . ? C113 H113 0.93(2) . ? C114 C115 1.386(2) . ? C114 H114 0.94(2) . ? C115 C116 1.390(2) . ? C115 H115 0.97(2) . ? C116 H116 0.95(2) . ? C121 C122 1.386(2) . ? C121 C126 1.389(2) . ? C122 C123 1.394(3) . ? C122 H122 0.96(3) . ? C123 C124 1.378(3) . ? C123 H123 0.96(3) . ? C124 C125 1.378(3) . ? C124 H124 0.93(3) . ? C125 C126 1.389(3) . ? C125 H125 0.96(3) . ? C126 H126 0.94(3) . ? C131 C132 1.396(2) . ? C131 C136 1.398(2) . ? C132 C133 1.394(2) . ? C132 H132 0.95(2) . ? C133 C134 1.386(2) . ? C133 H133 0.98(2) . ? C134 C135 1.390(3) . ? C134 H134 0.96(2) . ? C135 C136 1.386(2) . ? C135 H135 0.94(2) . ? C136 H136 0.96(2) . ? P2 C221 1.8170(15) . ? P2 C211 1.8212(15) . ? P2 C231 1.8220(15) . ? C211 C212 1.392(2) . ? C211 C216 1.394(2) . ? C212 C213 1.389(2) . ? C212 H212 0.93(3) . ? C213 C214 1.380(3) . ? C213 H213 0.96(3) . ? C214 C215 1.379(3) . ? C214 H214 0.92(3) . ? C215 C216 1.393(2) . ? C215 H215 0.93(3) . ? C216 H216 0.96(2) . ? C221 C226 1.393(2) . ? C221 C222 1.394(2) . ? C222 C223 1.392(2) . ? C222 H222 0.95(2) . ? C223 C224 1.388(3) . ? C223 H223 0.94(3) . ? C224 C225 1.386(2) . ? C224 H224 0.93(2) . ? C225 C226 1.390(2) . ? C225 H225 0.98(2) . ? C226 H226 0.94(2) . ? C231 C232 1.382(2) . ? C231 C236 1.389(2) . ? C232 C233 1.389(3) . ? C232 H232 0.91(3) . ? C233 C234 1.378(3) . ? C233 H233 0.93(3) . ? C234 C235 1.381(3) . ? C234 H234 0.96(3) . ? C235 C236 1.391(3) . ? C235 H235 0.96(3) . ? C236 H236 0.96(3) . ? 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 P2 Au1 P1 136.790(13) . . ? P2 Au1 Cl1 114.168(13) . . ? P1 Au1 Cl1 108.688(12) . . ? P2 Au1 Au1 80.318(9) . 2 ? P1 Au1 Au1 89.267(9) . 2 ? Cl1 Au1 Au1 111.591(10) . 2 ? C111 P1 C131 104.00(6) . . ? C111 P1 C121 106.10(7) . . ? C131 P1 C121 104.18(7) . . ? C111 P1 Au1 119.50(5) . . ? C131 P1 Au1 108.47(5) . . ? C121 P1 Au1 113.19(5) . . ? C112 C111 C116 119.37(13) . . ? C112 C111 P1 121.27(11) . . ? C116 C111 P1 119.36(11) . . ? C113 C112 C111 120.38(14) . . ? C113 C112 H112 120.7(14) . . ? C111 C112 H112 118.9(14) . . ? C114 C113 C112 119.97(14) . . ? C114 C113 H113 119.3(15) . . ? C112 C113 H113 120.7(15) . . ? C115 C114 C113 119.95(14) . . ? C115 C114 H114 119.6(14) . . ? C113 C114 H114 120.4(14) . . ? C114 C115 C116 120.34(14) . . ? C114 C115 H115 119.4(14) . . ? C116 C115 H115 120.2(14) . . ? C115 C116 C111 119.98(14) . . ? C115 C116 H116 117.8(13) . . ? C111 C116 H116 122.1(13) . . ? C122 C121 C126 118.66(15) . . ? C122 C121 P1 123.19(12) . . ? C126 C121 P1 118.12(12) . . ? C121 C122 C123 120.58(17) . . ? C121 C122 H122 119.5(16) . . ? C123 C122 H122 120.0(16) . . ? C124 C123 C122 120.29(19) . . ? C124 C123 H123 121.7(18) . . ? C122 C123 H123 117.9(18) . . ? C125 C124 C123 119.42(17) . . ? C125 C124 H124 120.3(18) . . ? C123 C124 H124 120.3(18) . . ? C124 C125 C126 120.60(18) . . ? C124 C125 H125 121.6(17) . . ? C126 C125 H125 117.8(17) . . ? C125 C126 C121 120.45(17) . . ? C125 C126 H126 119.6(16) . . ? C121 C126 H126 119.9(16) . . ? C132 C131 C136 119.41(13) . . ? C132 C131 P1 123.17(11) . . ? C136 C131 P1 117.42(11) . . ? C133 C132 C131 119.97(15) . . ? C133 C132 H132 120.9(14) . . ? C131 C132 H132 119.1(14) . . ? C134 C133 C132 120.22(15) . . ? C134 C133 H133 119.2(15) . . ? C132 C133 H133 120.6(14) . . ? C133 C134 C135 119.98(15) . . ? C133 C134 H134 120.0(14) . . ? C135 C134 H134 120.0(15) . . ? C136 C135 C134 120.18(15) . . ? C136 C135 H135 117.2(15) . . ? C134 C135 H135 122.5(15) . . ? C135 C136 C131 120.24(15) . . ? C135 C136 H136 120.0(14) . . ? C131 C136 H136 119.7(14) . . ? C221 P2 C211 105.86(7) . . ? C221 P2 C231 104.36(7) . . ? C211 P2 C231 105.51(7) . . ? C221 P2 Au1 119.52(5) . . ? C211 P2 Au1 109.50(5) . . ? C231 P2 Au1 111.09(5) . . ? C212 C211 C216 118.89(14) . . ? C212 C211 P2 118.14(12) . . ? C216 C211 P2 122.92(11) . . ? C213 C212 C211 120.49(17) . . ? C213 C212 H212 120.4(15) . . ? C211 C212 H212 119.1(15) . . ? C214 C213 C212 120.19(17) . . ? C214 C213 H213 118.5(16) . . ? C212 C213 H213 121.3(16) . . ? C215 C214 C213 119.93(16) . . ? C215 C214 H214 120.2(17) . . ? C213 C214 H214 119.9(17) . . ? C214 C215 C216 120.29(17) . . ? C214 C215 H215 119.8(16) . . ? C216 C215 H215 119.8(16) . . ? C215 C216 C211 120.19(16) . . ? C215 C216 H216 119.4(14) . . ? C211 C216 H216 120.4(14) . . ? C226 C221 C222 119.61(14) . . ? C226 C221 P2 118.57(11) . . ? C222 C221 P2 121.80(12) . . ? C223 C222 C221 119.99(15) . . ? C223 C222 H222 121.0(15) . . ? C221 C222 H222 119.0(15) . . ? C224 C223 C222 120.05(15) . . ? C224 C223 H223 121.7(15) . . ? C222 C223 H223 118.3(15) . . ? C225 C224 C223 120.14(15) . . ? C225 C224 H224 120.2(16) . . ? C223 C224 H224 119.6(15) . . ? C224 C225 C226 120.02(16) . . ? C224 C225 H225 118.9(15) . . ? C226 C225 H225 121.1(15) . . ? C225 C226 C221 120.19(14) . . ? C225 C226 H226 121.2(14) . . ? C221 C226 H226 118.6(14) . . ? C232 C231 C236 118.91(15) . . ? C232 C231 P2 123.38(13) . . ? C236 C231 P2 117.58(12) . . ? C231 C232 C233 120.52(18) . . ? C231 C232 H232 121.3(18) . . ? C233 C232 H232 118.1(18) . . ? C234 C233 C232 120.5(2) . . ? C234 C233 H233 118(2) . . ? C232 C233 H233 121(2) . . ? C233 C234 C235 119.29(18) . . ? C233 C234 H234 119.6(17) . . ? C235 C234 H234 121.1(17) . . ? C234 C235 C236 120.44(18) . . ? C234 C235 H235 121.4(17) . . ? C236 C235 H235 118.1(17) . . ? C231 C236 C235 120.31(17) . . ? C231 C236 H236 119.5(15) . . ? C235 C236 H236 120.2(15) . . ? 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 P2 Au1 P1 C111 179.62(5) . . . . ? Cl1 Au1 P1 C111 7.18(6) . . . . ? Au1 Au1 P1 C111 -105.41(5) 2 . . . ? P2 Au1 P1 C131 60.80(5) . . . . ? Cl1 Au1 P1 C131 -111.63(5) . . . . ? Au1 Au1 P1 C131 135.78(5) 2 . . . ? P2 Au1 P1 C121 -54.28(5) . . . . ? Cl1 Au1 P1 C121 133.28(5) . . . . ? Au1 Au1 P1 C121 20.69(5) 2 . . . ? C131 P1 C111 C112 -32.96(14) . . . . ? C121 P1 C111 C112 76.60(13) . . . . ? Au1 P1 C111 C112 -154.03(11) . . . . ? C131 P1 C111 C116 146.70(12) . . . . ? C121 P1 C111 C116 -103.75(12) . . . . ? Au1 P1 C111 C116 25.62(13) . . . . ? C116 C111 C112 C113 0.8(2) . . . . ? P1 C111 C112 C113 -179.50(13) . . . . ? C111 C112 C113 C114 -0.6(3) . . . . ? C112 C113 C114 C115 0.5(3) . . . . ? C113 C114 C115 C116 -0.6(2) . . . . ? C114 C115 C116 C111 0.8(2) . . . . ? C112 C111 C116 C115 -0.9(2) . . . . ? P1 C111 C116 C115 179.40(12) . . . . ? C111 P1 C121 C122 -16.38(17) . . . . ? C131 P1 C121 C122 93.05(16) . . . . ? Au1 P1 C121 C122 -149.33(14) . . . . ? C111 P1 C121 C126 165.81(14) . . . . ? C131 P1 C121 C126 -84.77(15) . . . . ? Au1 P1 C121 C126 32.86(15) . . . . ? C126 C121 C122 C123 1.0(3) . . . . ? P1 C121 C122 C123 -176.79(17) . . . . ? C121 C122 C123 C124 -0.7(4) . . . . ? C122 C123 C124 C125 0.3(4) . . . . ? C123 C124 C125 C126 -0.4(4) . . . . ? C124 C125 C126 C121 0.8(4) . . . . ? C122 C121 C126 C125 -1.1(3) . . . . ? P1 C121 C126 C125 176.85(18) . . . . ? C111 P1 C131 C132 99.94(13) . . . . ? C121 P1 C131 C132 -11.02(15) . . . . ? Au1 P1 C131 C132 -131.86(12) . . . . ? C111 P1 C131 C136 -81.03(13) . . . . ? C121 P1 C131 C136 168.00(12) . . . . ? Au1 P1 C131 C136 47.17(12) . . . . ? C136 C131 C132 C133 -0.1(2) . . . . ? P1 C131 C132 C133 178.95(13) . . . . ? C131 C132 C133 C134 -0.6(3) . . . . ? C132 C133 C134 C135 0.8(3) . . . . ? C133 C134 C135 C136 -0.3(3) . . . . ? C134 C135 C136 C131 -0.4(2) . . . . ? C132 C131 C136 C135 0.6(2) . . . . ? P1 C131 C136 C135 -178.50(13) . . . . ? P1 Au1 P2 C221 169.72(5) . . . . ? Cl1 Au1 P2 C221 -18.14(6) . . . . ? Au1 Au1 P2 C221 91.29(6) 2 . . . ? P1 Au1 P2 C211 -68.02(5) . . . . ? Cl1 Au1 P2 C211 104.12(5) . . . . ? Au1 Au1 P2 C211 -146.45(5) 2 . . . ? P1 Au1 P2 C231 48.12(6) . . . . ? Cl1 Au1 P2 C231 -139.73(5) . . . . ? Au1 Au1 P2 C231 -30.31(5) 2 . . . ? C221 P2 C211 C212 160.57(13) . . . . ? C231 P2 C211 C212 -89.16(14) . . . . ? Au1 P2 C211 C212 30.47(14) . . . . ? C221 P2 C211 C216 -16.81(15) . . . . ? C231 P2 C211 C216 93.46(14) . . . . ? Au1 P2 C211 C216 -146.91(12) . . . . ? C216 C211 C212 C213 1.0(3) . . . . ? P2 C211 C212 C213 -176.51(14) . . . . ? C211 C212 C213 C214 -0.9(3) . . . . ? C212 C213 C214 C215 0.0(3) . . . . ? C213 C214 C215 C216 0.9(3) . . . . ? C214 C215 C216 C211 -0.9(3) . . . . ? C212 C211 C216 C215 -0.1(3) . . . . ? P2 C211 C216 C215 177.29(14) . . . . ? C211 P2 C221 C226 -104.21(13) . . . . ? C231 P2 C221 C226 144.71(12) . . . . ? Au1 P2 C221 C226 19.82(14) . . . . ? C211 P2 C221 C222 74.24(14) . . . . ? C231 P2 C221 C222 -36.84(15) . . . . ? Au1 P2 C221 C222 -161.73(11) . . . . ? C226 C221 C222 C223 1.0(2) . . . . ? P2 C221 C222 C223 -177.41(13) . . . . ? C221 C222 C223 C224 -1.0(3) . . . . ? C222 C223 C224 C225 0.6(3) . . . . ? C223 C224 C225 C226 -0.3(3) . . . . ? C224 C225 C226 C221 0.3(3) . . . . ? C222 C221 C226 C225 -0.7(2) . . . . ? P2 C221 C226 C225 177.78(13) . . . . ? C221 P2 C231 C232 110.83(18) . . . . ? C211 P2 C231 C232 -0.50(19) . . . . ? Au1 P2 C231 C232 -119.08(17) . . . . ? C221 P2 C231 C236 -73.19(15) . . . . ? C211 P2 C231 C236 175.47(14) . . . . ? Au1 P2 C231 C236 56.89(15) . . . . ? C236 C231 C232 C233 -0.2(4) . . . . ? P2 C231 C232 C233 175.7(2) . . . . ? C231 C232 C233 C234 -0.6(5) . . . . ? C232 C233 C234 C235 1.2(5) . . . . ? C233 C234 C235 C236 -0.9(4) . . . . ? C232 C231 C236 C235 0.5(3) . . . . ? P2 C231 C236 C235 -175.64(16) . . . . ? C234 C235 C236 C231 0.0(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.94(2) 2.77(2) 3.5426(16) 140.0(18) 2_556 C116 H116 Cl1 0.95(2) 2.78(2) 3.5259(15) 136.0(16) . C226 H226 Cl1 0.94(2) 2.71(2) 3.6246(16) 165.6(18) . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 32.34 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.853 _refine_diff_density_min -0.578 _refine_diff_density_rms 0.078 #==END data_118Koff _database_code_depnum_ccdc_archive 'CCDC 708783' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8426(2) _cell_length_b 11.82480(10) _cell_length_c 14.1569(2) _cell_angle_alpha 112.9509(10) _cell_angle_beta 95.6325(8) _cell_angle_gamma 109.6808(9) _cell_volume 1517.64(4) _cell_formula_units_Z 2 _cell_measurement_temperature 118(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 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.656 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.065 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.729 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 118(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43895 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.0162 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.33 _reflns_number_total 10750 _reflns_number_gt 10701 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0124P)^2^+1.4455P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10750 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0137 _refine_ls_R_factor_gt 0.0136 _refine_ls_wR_factor_ref 0.0399 _refine_ls_wR_factor_gt 0.0399 _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_restrained_S_all 1.127 _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 0.210809(5) 0.247144(5) 0.275801(4) 0.01330(2) Uani 1 1 d . . . P1 P 0.30528(3) 0.09764(3) 0.27593(3) 0.01272(6) Uani 1 1 d . . . C111 C 0.25413(13) 0.00370(13) 0.35094(11) 0.0134(2) Uani 1 1 d . . . C112 C 0.34071(15) -0.04237(16) 0.38960(12) 0.0185(2) Uani 1 1 d . . . H112 H 0.430(2) -0.023(2) 0.3758(19) 0.022 Uiso 1 1 d . . . C113 C 0.29934(16) -0.11509(16) 0.44642(13) 0.0200(3) Uani 1 1 d . . . H113 H 0.358(2) -0.146(2) 0.4735(19) 0.024 Uiso 1 1 d . . . C114 C 0.17212(16) -0.14068(15) 0.46596(12) 0.0194(3) Uani 1 1 d . . . H114 H 0.143(2) -0.192(2) 0.5036(19) 0.023 Uiso 1 1 d . . . C115 C 0.08593(15) -0.09418(15) 0.42815(13) 0.0186(2) Uani 1 1 d . . . H115 H -0.003(2) -0.113(2) 0.4420(19) 0.022 Uiso 1 1 d . . . C116 C 0.12700(14) -0.02156(14) 0.37144(11) 0.0152(2) Uani 1 1 d . . . H116 H 0.068(2) 0.008(2) 0.3510(18) 0.018 Uiso 1 1 d . . . C121 C 0.28764(14) -0.02584(14) 0.14278(11) 0.0157(2) Uani 1 1 d . . . C122 C 0.2756(2) -0.15547(16) 0.11950(14) 0.0275(3) Uani 1 1 d . . . H122 H 0.272(3) -0.185(3) 0.173(2) 0.033 Uiso 1 1 d . . . C123 C 0.2691(3) -0.24321(18) 0.01690(15) 0.0348(4) Uani 1 1 d . . . H123 H 0.265(3) -0.332(3) 0.003(2) 0.042 Uiso 1 1 d . . . C124 C 0.2743(2) -0.20280(19) -0.06233(14) 0.0313(4) Uani 1 1 d . . . H124 H 0.268(3) -0.265(3) -0.131(2) 0.038 Uiso 1 1 d . . . C125 C 0.2851(3) -0.0748(2) -0.03980(15) 0.0344(4) Uani 1 1 d . . . H125 H 0.290(3) -0.045(3) -0.090(2) 0.041 Uiso 1 1 d . . . C126 C 0.2915(2) 0.01387(19) 0.06230(13) 0.0270(3) Uani 1 1 d . . . H126 H 0.303(3) 0.105(3) 0.077(2) 0.032 Uiso 1 1 d . . . C131 C 0.48728(14) 0.19095(14) 0.33258(11) 0.0145(2) Uani 1 1 d . . . C132 C 0.58203(15) 0.15013(16) 0.28540(12) 0.0191(3) Uani 1 1 d . . . H132 H 0.551(2) 0.068(2) 0.2211(19) 0.023 Uiso 1 1 d . . . C133 C 0.72047(16) 0.22809(18) 0.33255(13) 0.0223(3) Uani 1 1 d . . . H133 H 0.785(2) 0.202(2) 0.300(2) 0.027 Uiso 1 1 d . . . C134 C 0.76470(15) 0.34705(17) 0.42622(13) 0.0215(3) Uani 1 1 d . . . H134 H 0.861(2) 0.400(2) 0.4597(19) 0.026 Uiso 1 1 d . . . C135 C 0.67097(17) 0.38773(16) 0.47371(13) 0.0219(3) Uani 1 1 d . . . H135 H 0.699(2) 0.473(2) 0.534(2) 0.026 Uiso 1 1 d . . . C136 C 0.53273(15) 0.31002(15) 0.42738(12) 0.0186(2) Uani 1 1 d . . . H136 H 0.469(2) 0.339(2) 0.4584(19) 0.022 Uiso 1 1 d . . . P2 P 0.23010(4) 0.39257(4) 0.20096(3) 0.01374(6) Uani 1 1 d . . . C211 C 0.39763(14) 0.53124(15) 0.26112(11) 0.0158(2) Uani 1 1 d . . . C212 C 0.50553(16) 0.50677(18) 0.29772(15) 0.0232(3) Uani 1 1 d . . . H212 H 0.491(3) 0.424(3) 0.290(2) 0.028 Uiso 1 1 d . . . C213 C 0.63405(17) 0.6104(2) 0.34931(15) 0.0272(3) Uani 1 1 d . . . H213 H 0.708(3) 0.597(3) 0.377(2) 0.033 Uiso 1 1 d . . . C214 C 0.65642(16) 0.73938(18) 0.36386(13) 0.0252(3) Uani 1 1 d . . . H214 H 0.744(3) 0.806(3) 0.400(2) 0.030 Uiso 1 1 d . . . C215 C 0.55110(17) 0.76427(17) 0.32652(15) 0.0261(3) Uani 1 1 d . . . H215 H 0.563(3) 0.851(3) 0.336(2) 0.031 Uiso 1 1 d . . . C216 C 0.42131(16) 0.66126(16) 0.27604(13) 0.0215(3) Uani 1 1 d . . . H216 H 0.349(2) 0.683(2) 0.2531(19) 0.026 Uiso 1 1 d . . . C221 C 0.10965(14) 0.46924(14) 0.20709(11) 0.0152(2) Uani 1 1 d . . . C222 C 0.09133(16) 0.52631(17) 0.13976(13) 0.0205(3) Uani 1 1 d . . . H222 H 0.143(2) 0.521(2) 0.0856(19) 0.025 Uiso 1 1 d . . . C223 C 0.00182(18) 0.58870(17) 0.14975(13) 0.0231(3) Uani 1 1 d . . . H223 H -0.007(3) 0.628(3) 0.106(2) 0.028 Uiso 1 1 d . . . C224 C -0.07072(17) 0.59307(17) 0.22574(14) 0.0225(3) Uani 1 1 d . . . H224 H -0.132(3) 0.638(3) 0.233(2) 0.027 Uiso 1 1 d . . . C225 C -0.05346(17) 0.53599(17) 0.29241(14) 0.0228(3) Uani 1 1 d . . . H225 H -0.101(3) 0.541(2) 0.345(2) 0.027 Uiso 1 1 d . . . C226 C 0.03637(15) 0.47416(15) 0.28318(12) 0.0182(2) Uani 1 1 d . . . H226 H 0.047(2) 0.432(2) 0.3263(18) 0.022 Uiso 1 1 d . . . C231 C 0.21945(15) 0.30953(15) 0.05981(11) 0.0175(2) Uani 1 1 d . . . C232 C 0.3234(2) 0.3527(2) 0.01562(15) 0.0339(4) Uani 1 1 d . . . H232 H 0.398(3) 0.431(3) 0.054(2) 0.041 Uiso 1 1 d . . . C233 C 0.3126(2) 0.2791(3) -0.09167(16) 0.0449(6) Uani 1 1 d . . . H233 H 0.387(3) 0.305(3) -0.121(3) 0.054 Uiso 1 1 d . . . C234 C 0.1987(2) 0.1623(2) -0.15509(14) 0.0341(4) Uani 1 1 d . . . H234 H 0.197(3) 0.111(3) -0.228(2) 0.041 Uiso 1 1 d . . . C235 C 0.0942(2) 0.1191(2) -0.11163(14) 0.0295(4) Uani 1 1 d . . . H235 H 0.017(3) 0.035(3) -0.154(2) 0.035 Uiso 1 1 d . . . C236 C 0.10418(17) 0.19272(18) -0.00466(13) 0.0252(3) Uani 1 1 d . . . H236 H 0.031(3) 0.164(3) 0.025(2) 0.030 Uiso 1 1 d . . . Cl1 Cl 0.06810(4) 0.26687(4) 0.40890(3) 0.02104(6) 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 0.01282(2) 0.01412(2) 0.01454(3) 0.00798(2) 0.00364(2) 0.00552(2) P1 0.01342(13) 0.01374(14) 0.01278(13) 0.00722(11) 0.00432(11) 0.00588(11) C111 0.0141(5) 0.0144(5) 0.0138(5) 0.0075(4) 0.0050(4) 0.0064(4) C112 0.0178(6) 0.0230(6) 0.0219(6) 0.0148(5) 0.0078(5) 0.0103(5) C113 0.0202(6) 0.0241(7) 0.0238(7) 0.0165(6) 0.0066(5) 0.0114(5) C114 0.0225(6) 0.0194(6) 0.0209(6) 0.0132(5) 0.0086(5) 0.0081(5) C115 0.0187(6) 0.0181(6) 0.0229(6) 0.0120(5) 0.0101(5) 0.0073(5) C116 0.0134(5) 0.0157(5) 0.0183(6) 0.0088(5) 0.0048(4) 0.0064(4) C121 0.0160(5) 0.0160(6) 0.0143(5) 0.0065(5) 0.0045(4) 0.0058(5) C122 0.0445(10) 0.0158(6) 0.0193(7) 0.0077(5) 0.0112(7) 0.0084(6) C123 0.0557(12) 0.0173(7) 0.0235(8) 0.0050(6) 0.0146(8) 0.0098(7) C124 0.0414(10) 0.0262(8) 0.0172(7) 0.0033(6) 0.0093(7) 0.0106(7) C125 0.0570(13) 0.0384(10) 0.0184(7) 0.0150(7) 0.0168(8) 0.0271(9) C126 0.0437(10) 0.0289(8) 0.0184(7) 0.0128(6) 0.0139(7) 0.0219(7) C131 0.0144(5) 0.0149(5) 0.0147(5) 0.0081(4) 0.0040(4) 0.0049(4) C132 0.0157(6) 0.0222(6) 0.0178(6) 0.0075(5) 0.0050(5) 0.0077(5) C133 0.0154(6) 0.0310(8) 0.0207(7) 0.0126(6) 0.0062(5) 0.0083(6) C134 0.0156(6) 0.0260(7) 0.0211(6) 0.0137(6) 0.0016(5) 0.0035(5) C135 0.0221(7) 0.0184(6) 0.0190(6) 0.0074(5) 0.0011(5) 0.0037(5) C136 0.0195(6) 0.0181(6) 0.0167(6) 0.0064(5) 0.0040(5) 0.0078(5) P2 0.01414(14) 0.01542(14) 0.01441(14) 0.00878(12) 0.00452(11) 0.00653(12) C211 0.0145(5) 0.0186(6) 0.0148(5) 0.0086(5) 0.0043(4) 0.0060(5) C212 0.0168(6) 0.0262(7) 0.0342(8) 0.0198(7) 0.0077(6) 0.0098(6) C213 0.0150(6) 0.0364(9) 0.0321(8) 0.0198(7) 0.0050(6) 0.0080(6) C214 0.0169(6) 0.0273(8) 0.0210(7) 0.0058(6) 0.0052(5) 0.0032(6) C215 0.0202(7) 0.0172(6) 0.0312(8) 0.0045(6) 0.0061(6) 0.0046(5) C216 0.0176(6) 0.0176(6) 0.0260(7) 0.0077(5) 0.0033(5) 0.0066(5) C221 0.0149(5) 0.0166(6) 0.0166(6) 0.0093(5) 0.0035(4) 0.0072(4) C222 0.0232(7) 0.0261(7) 0.0204(6) 0.0154(6) 0.0067(5) 0.0131(6) C223 0.0265(7) 0.0254(7) 0.0234(7) 0.0150(6) 0.0039(6) 0.0133(6) C224 0.0236(7) 0.0214(7) 0.0258(7) 0.0110(6) 0.0049(6) 0.0132(6) C225 0.0255(7) 0.0257(7) 0.0258(7) 0.0141(6) 0.0110(6) 0.0159(6) C226 0.0206(6) 0.0200(6) 0.0196(6) 0.0116(5) 0.0074(5) 0.0111(5) C231 0.0192(6) 0.0194(6) 0.0151(6) 0.0087(5) 0.0050(5) 0.0081(5) C232 0.0288(8) 0.0339(9) 0.0197(7) 0.0052(7) 0.0099(6) -0.0019(7) C233 0.0365(10) 0.0525(13) 0.0215(8) 0.0061(8) 0.0153(8) 0.0010(9) C234 0.0344(9) 0.0416(10) 0.0166(7) 0.0065(7) 0.0065(6) 0.0125(8) C235 0.0283(8) 0.0309(8) 0.0180(7) 0.0060(6) 0.0000(6) 0.0068(7) C236 0.0218(7) 0.0284(8) 0.0185(6) 0.0095(6) 0.0039(5) 0.0041(6) Cl1 0.02303(15) 0.02520(16) 0.02790(17) 0.01820(14) 0.01647(13) 0.01455(13) _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 P2 2.3121(4) . ? Au1 P1 2.3230(4) . ? Au1 Cl1 2.5439(3) . ? Au1 Au1 7.44582(17) 2 ? P1 C131 1.8131(14) . ? P1 C111 1.8137(14) . ? P1 C121 1.8211(14) . ? C111 C116 1.3936(18) . ? C111 C112 1.398(2) . ? C112 C113 1.392(2) . ? C112 H112 0.97(2) . ? C113 C114 1.389(2) . ? C113 H113 0.95(2) . ? C114 C115 1.393(2) . ? C114 H114 0.95(2) . ? C115 C116 1.389(2) . ? C115 H115 0.97(2) . ? C116 H116 0.90(2) . ? C121 C126 1.391(2) . ? C121 C122 1.392(2) . ? C122 C123 1.395(2) . ? C122 H122 0.95(3) . ? C123 C124 1.379(3) . ? C123 H123 0.98(3) . ? C124 C125 1.379(3) . ? C124 H124 0.95(3) . ? C125 C126 1.394(2) . ? C125 H125 0.91(3) . ? C126 H126 0.97(3) . ? C131 C132 1.397(2) . ? C131 C136 1.398(2) . ? C132 C133 1.393(2) . ? C132 H132 0.95(2) . ? C133 C134 1.390(2) . ? C133 H133 0.94(2) . ? C134 C135 1.388(2) . ? C134 H134 0.97(2) . ? C135 C136 1.389(2) . ? C135 H135 0.96(2) . ? C136 H136 0.95(2) . ? P2 C221 1.8147(14) . ? P2 C211 1.8206(14) . ? P2 C231 1.8216(15) . ? C211 C216 1.394(2) . ? C211 C212 1.395(2) . ? C212 C213 1.389(2) . ? C212 H212 0.90(3) . ? C213 C214 1.386(3) . ? C213 H213 0.95(3) . ? C214 C215 1.378(3) . ? C214 H214 0.93(3) . ? C215 C216 1.394(2) . ? C215 H215 0.94(3) . ? C216 H216 0.96(3) . ? C221 C226 1.395(2) . ? C221 C222 1.399(2) . ? C222 C223 1.391(2) . ? C222 H222 0.99(2) . ? C223 C224 1.389(2) . ? C223 H223 0.92(3) . ? C224 C225 1.389(2) . ? C224 H224 0.97(3) . ? C225 C226 1.389(2) . ? C225 H225 0.94(2) . ? C226 H226 0.94(2) . ? C231 C232 1.386(2) . ? C231 C236 1.390(2) . ? C232 C233 1.394(3) . ? C232 H232 0.91(3) . ? C233 C234 1.380(3) . ? C233 H233 0.95(3) . ? C234 C235 1.384(3) . ? C234 H234 0.97(3) . ? C235 C236 1.393(2) . ? C235 H235 0.96(3) . ? C236 H236 0.95(3) . ? 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 P2 Au1 P1 136.900(13) . . ? P2 Au1 Cl1 114.145(12) . . ? P1 Au1 Cl1 108.609(12) . . ? P2 Au1 Au1 80.530(9) . 2 ? P1 Au1 Au1 88.884(9) . 2 ? Cl1 Au1 Au1 111.773(10) . 2 ? C131 P1 C111 104.01(6) . . ? C131 P1 C121 104.22(6) . . ? C111 P1 C121 106.04(6) . . ? C131 P1 Au1 108.52(5) . . ? C111 P1 Au1 119.53(5) . . ? C121 P1 Au1 113.14(5) . . ? C116 C111 C112 119.46(13) . . ? C116 C111 P1 119.43(10) . . ? C112 C111 P1 121.11(10) . . ? C113 C112 C111 120.30(13) . . ? C113 C112 H112 120.7(14) . . ? C111 C112 H112 119.0(14) . . ? C114 C113 C112 119.93(14) . . ? C114 C113 H113 119.5(15) . . ? C112 C113 H113 120.5(15) . . ? C113 C114 C115 119.93(14) . . ? C113 C114 H114 120.0(15) . . ? C115 C114 H114 120.1(15) . . ? C116 C115 C114 120.24(13) . . ? C116 C115 H115 120.5(14) . . ? C114 C115 H115 119.3(14) . . ? C115 C116 C111 120.13(13) . . ? C115 C116 H116 116.0(14) . . ? C111 C116 H116 123.9(14) . . ? C126 C121 C122 119.09(14) . . ? C126 C121 P1 117.98(12) . . ? C122 C121 P1 122.89(12) . . ? C121 C122 C123 120.09(16) . . ? C121 C122 H122 120.3(16) . . ? C123 C122 H122 119.6(16) . . ? C124 C123 C122 120.54(18) . . ? C124 C123 H123 120.9(17) . . ? C122 C123 H123 118.5(18) . . ? C123 C124 C125 119.54(16) . . ? C123 C124 H124 118.7(18) . . ? C125 C124 H124 121.8(18) . . ? C124 C125 C126 120.54(17) . . ? C124 C125 H125 121.5(18) . . ? C126 C125 H125 117.9(18) . . ? C121 C126 C125 120.18(17) . . ? C121 C126 H126 120.5(16) . . ? C125 C126 H126 119.2(16) . . ? C132 C131 C136 119.45(13) . . ? C132 C131 P1 123.14(11) . . ? C136 C131 P1 117.40(11) . . ? C133 C132 C131 120.00(14) . . ? C133 C132 H132 120.8(14) . . ? C131 C132 H132 119.2(14) . . ? C134 C133 C132 120.14(15) . . ? C134 C133 H133 119.2(15) . . ? C132 C133 H133 120.7(15) . . ? C135 C134 C133 120.09(14) . . ? C135 C134 H134 119.7(15) . . ? C133 C134 H134 120.1(14) . . ? C134 C135 C136 120.05(15) . . ? C134 C135 H135 121.4(15) . . ? C136 C135 H135 118.3(15) . . ? C135 C136 C131 120.27(14) . . ? C135 C136 H136 120.1(14) . . ? C131 C136 H136 119.6(14) . . ? C221 P2 C211 105.95(7) . . ? C221 P2 C231 104.46(7) . . ? C211 P2 C231 105.53(7) . . ? C221 P2 Au1 119.48(5) . . ? C211 P2 Au1 109.53(5) . . ? C231 P2 Au1 110.92(5) . . ? C216 C211 C212 118.88(14) . . ? C216 C211 P2 122.93(11) . . ? C212 C211 P2 118.13(12) . . ? C213 C212 C211 120.61(16) . . ? C213 C212 H212 119.7(16) . . ? C211 C212 H212 119.7(16) . . ? C214 C213 C212 120.02(16) . . ? C214 C213 H213 118.1(16) . . ? C212 C213 H213 121.9(16) . . ? C215 C214 C213 119.86(15) . . ? C215 C214 H214 122.9(17) . . ? C213 C214 H214 117.2(16) . . ? C214 C215 C216 120.50(16) . . ? C214 C215 H215 121.6(16) . . ? C216 C215 H215 117.9(16) . . ? C215 C216 C211 120.10(15) . . ? C215 C216 H216 118.4(15) . . ? C211 C216 H216 121.5(15) . . ? C226 C221 C222 119.48(13) . . ? C226 C221 P2 118.67(11) . . ? C222 C221 P2 121.83(11) . . ? C223 C222 C221 120.05(14) . . ? C223 C222 H222 121.2(15) . . ? C221 C222 H222 118.8(15) . . ? C224 C223 C222 120.05(15) . . ? C224 C223 H223 121.2(16) . . ? C222 C223 H223 118.7(16) . . ? C223 C224 C225 120.14(15) . . ? C223 C224 H224 119.8(15) . . ? C225 C224 H224 120.1(15) . . ? C224 C225 C226 120.07(15) . . ? C224 C225 H225 119.6(16) . . ? C226 C225 H225 120.3(16) . . ? C225 C226 C221 120.21(14) . . ? C225 C226 H226 121.2(14) . . ? C221 C226 H226 118.5(14) . . ? C232 C231 C236 119.00(15) . . ? C232 C231 P2 123.22(12) . . ? C236 C231 P2 117.67(12) . . ? C231 C232 C233 120.31(17) . . ? C231 C232 H232 121.9(18) . . ? C233 C232 H232 117.8(18) . . ? C234 C233 C232 120.50(18) . . ? C234 C233 H233 119.1(19) . . ? C232 C233 H233 120.1(19) . . ? C233 C234 C235 119.48(17) . . ? C233 C234 H234 118.3(17) . . ? C235 C234 H234 122.2(17) . . ? C234 C235 C236 120.22(17) . . ? C234 C235 H235 120.5(16) . . ? C236 C235 H235 119.2(16) . . ? C231 C236 C235 120.48(16) . . ? C231 C236 H236 119.4(16) . . ? C235 C236 H236 120.1(16) . . ? 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 P2 Au1 P1 C131 60.95(5) . . . . ? Cl1 Au1 P1 C131 -111.58(5) . . . . ? Au1 Au1 P1 C131 135.78(5) 2 . . . ? P2 Au1 P1 C111 179.84(5) . . . . ? Cl1 Au1 P1 C111 7.31(5) . . . . ? Au1 Au1 P1 C111 -105.33(5) 2 . . . ? P2 Au1 P1 C121 -54.19(5) . . . . ? Cl1 Au1 P1 C121 133.28(5) . . . . ? Au1 Au1 P1 C121 20.64(5) 2 . . . ? C131 P1 C111 C116 146.71(11) . . . . ? C121 P1 C111 C116 -103.72(12) . . . . ? Au1 P1 C111 C116 25.55(13) . . . . ? C131 P1 C111 C112 -32.52(13) . . . . ? C121 P1 C111 C112 77.06(13) . . . . ? Au1 P1 C111 C112 -153.68(10) . . . . ? C116 C111 C112 C113 1.2(2) . . . . ? P1 C111 C112 C113 -179.58(12) . . . . ? C111 C112 C113 C114 -0.8(2) . . . . ? C112 C113 C114 C115 0.4(2) . . . . ? C113 C114 C115 C116 -0.4(2) . . . . ? C114 C115 C116 C111 0.8(2) . . . . ? C112 C111 C116 C115 -1.2(2) . . . . ? P1 C111 C116 C115 179.56(11) . . . . ? C131 P1 C121 C126 -84.39(14) . . . . ? C111 P1 C121 C126 166.19(13) . . . . ? Au1 P1 C121 C126 33.29(14) . . . . ? C131 P1 C121 C122 93.20(15) . . . . ? C111 P1 C121 C122 -16.23(16) . . . . ? Au1 P1 C121 C122 -149.12(13) . . . . ? C126 C121 C122 C123 0.7(3) . . . . ? P1 C121 C122 C123 -176.85(16) . . . . ? C121 C122 C123 C124 -0.1(3) . . . . ? C122 C123 C124 C125 -0.5(4) . . . . ? C123 C124 C125 C126 0.4(4) . . . . ? C122 C121 C126 C125 -0.8(3) . . . . ? P1 C121 C126 C125 176.89(16) . . . . ? C124 C125 C126 C121 0.2(3) . . . . ? C111 P1 C131 C132 99.68(13) . . . . ? C121 P1 C131 C132 -11.23(14) . . . . ? Au1 P1 C131 C132 -132.05(12) . . . . ? C111 P1 C131 C136 -81.11(12) . . . . ? C121 P1 C131 C136 167.98(11) . . . . ? Au1 P1 C131 C136 47.16(12) . . . . ? C136 C131 C132 C133 -0.3(2) . . . . ? P1 C131 C132 C133 178.94(12) . . . . ? C131 C132 C133 C134 -0.4(2) . . . . ? C132 C133 C134 C135 0.7(3) . . . . ? C133 C134 C135 C136 -0.4(2) . . . . ? C134 C135 C136 C131 -0.3(2) . . . . ? C132 C131 C136 C135 0.6(2) . . . . ? P1 C131 C136 C135 -178.62(12) . . . . ? P1 Au1 P2 C221 169.42(5) . . . . ? Cl1 Au1 P2 C221 -18.33(6) . . . . ? Au1 Au1 P2 C221 91.38(5) 2 . . . ? P1 Au1 P2 C211 -68.19(5) . . . . ? Cl1 Au1 P2 C211 104.05(5) . . . . ? Au1 Au1 P2 C211 -146.24(5) 2 . . . ? P1 Au1 P2 C231 47.89(6) . . . . ? Cl1 Au1 P2 C231 -139.87(5) . . . . ? Au1 Au1 P2 C231 -30.16(5) 2 . . . ? C221 P2 C211 C216 -17.20(15) . . . . ? C231 P2 C211 C216 93.22(14) . . . . ? Au1 P2 C211 C216 -147.33(12) . . . . ? C221 P2 C211 C212 160.08(12) . . . . ? C231 P2 C211 C212 -89.51(13) . . . . ? Au1 P2 C211 C212 29.95(13) . . . . ? C216 C211 C212 C213 0.8(2) . . . . ? P2 C211 C212 C213 -176.60(14) . . . . ? C211 C212 C213 C214 -0.7(3) . . . . ? C212 C213 C214 C215 -0.4(3) . . . . ? C213 C214 C215 C216 1.3(3) . . . . ? C214 C215 C216 C211 -1.2(3) . . . . ? C212 C211 C216 C215 0.2(2) . . . . ? P2 C211 C216 C215 177.42(13) . . . . ? C211 P2 C221 C226 -104.21(12) . . . . ? C231 P2 C221 C226 144.61(12) . . . . ? Au1 P2 C221 C226 19.91(14) . . . . ? C211 P2 C221 C222 74.05(14) . . . . ? C231 P2 C221 C222 -37.13(14) . . . . ? Au1 P2 C221 C222 -161.82(11) . . . . ? C226 C221 C222 C223 0.7(2) . . . . ? P2 C221 C222 C223 -177.52(13) . . . . ? C221 C222 C223 C224 -0.8(3) . . . . ? C222 C223 C224 C225 0.4(3) . . . . ? C223 C224 C225 C226 -0.1(3) . . . . ? C224 C225 C226 C221 0.1(2) . . . . ? C222 C221 C226 C225 -0.4(2) . . . . ? P2 C221 C226 C225 177.91(12) . . . . ? C221 P2 C231 C232 110.81(17) . . . . ? C211 P2 C231 C232 -0.67(18) . . . . ? Au1 P2 C231 C232 -119.20(16) . . . . ? C221 P2 C231 C236 -73.06(14) . . . . ? C211 P2 C231 C236 175.46(13) . . . . ? Au1 P2 C231 C236 56.93(14) . . . . ? C236 C231 C232 C233 -0.6(3) . . . . ? P2 C231 C232 C233 175.5(2) . . . . ? C231 C232 C233 C234 -0.2(4) . . . . ? C232 C233 C234 C235 0.6(4) . . . . ? C233 C234 C235 C236 -0.2(4) . . . . ? C232 C231 C236 C235 1.0(3) . . . . ? P2 C231 C236 C235 -175.26(15) . . . . ? C234 C235 C236 C231 -0.7(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.95(2) 2.76(2) 3.5354(15) 139.3(19) 2_556 C116 H116 Cl1 0.90(2) 2.84(2) 3.5277(14) 134.0(17) . C226 H226 Cl1 0.94(2) 2.70(2) 3.6255(15) 167.5(19) . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 32.33 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.710 _refine_diff_density_min -0.647 _refine_diff_density_rms 0.082 #==END data_118Kon _database_code_depnum_ccdc_archive 'CCDC 708784' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8346(2) _cell_length_b 11.82020(10) _cell_length_c 14.1569(2) _cell_angle_alpha 112.9509(10) _cell_angle_beta 95.6325(8) _cell_angle_gamma 109.6808(9) _cell_volume 1515.93(4) _cell_formula_units_Z 2 _cell_measurement_temperature 118(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.658 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.070 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.721 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 118(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku ratating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43837 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.0162 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.35 _reflns_number_total 10750 _reflns_number_gt 10713 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0076P)^2^+1.4889P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10750 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0137 _refine_ls_R_factor_gt 0.0136 _refine_ls_wR_factor_ref 0.0373 _refine_ls_wR_factor_gt 0.0373 _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_restrained_S_all 1.110 _refine_ls_shift/su_max 0.003 _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 0.210819(5) 0.247068(5) 0.275786(4) 0.01352(2) Uani 1 1 d . . . P1 P 0.30533(3) 0.09759(3) 0.27596(3) 0.01293(6) Uani 1 1 d . . . C111 C 0.25421(13) 0.00383(13) 0.35099(10) 0.0137(2) Uani 1 1 d . . . C112 C 0.34071(15) -0.04244(15) 0.38962(12) 0.0185(2) Uani 1 1 d . . . H112 H 0.431(2) -0.023(2) 0.3765(18) 0.022 Uiso 1 1 d . . . C113 C 0.29933(15) -0.11504(16) 0.44646(13) 0.0204(3) Uani 1 1 d . . . H113 H 0.357(2) -0.145(2) 0.4732(18) 0.024 Uiso 1 1 d . . . C114 C 0.17209(16) -0.14044(15) 0.46595(12) 0.0198(2) Uani 1 1 d . . . H114 H 0.143(2) -0.193(2) 0.5028(18) 0.024 Uiso 1 1 d . . . C115 C 0.08603(15) -0.09415(15) 0.42821(12) 0.0191(2) Uani 1 1 d . . . H115 H -0.001(2) -0.111(2) 0.4443(18) 0.023 Uiso 1 1 d . . . C116 C 0.12700(13) -0.02141(14) 0.37152(11) 0.0155(2) Uani 1 1 d . . . H116 H 0.067(2) 0.011(2) 0.3503(17) 0.019 Uiso 1 1 d . . . C121 C 0.28780(14) -0.02601(14) 0.14288(11) 0.0160(2) Uani 1 1 d . . . C122 C 0.2758(2) -0.15552(16) 0.11946(13) 0.0280(3) Uani 1 1 d . . . H122 H 0.271(3) -0.183(3) 0.173(2) 0.034 Uiso 1 1 d . . . C123 C 0.2694(2) -0.24324(18) 0.01691(15) 0.0357(4) Uani 1 1 d . . . H123 H 0.262(3) -0.334(3) 0.002(2) 0.043 Uiso 1 1 d . . . C124 C 0.2741(2) -0.20298(19) -0.06233(14) 0.0312(4) Uani 1 1 d . . . H124 H 0.269(3) -0.266(3) -0.131(2) 0.037 Uiso 1 1 d . . . C125 C 0.2852(2) -0.0748(2) -0.03972(14) 0.0350(4) Uani 1 1 d . . . H125 H 0.286(3) -0.047(3) -0.094(2) 0.042 Uiso 1 1 d . . . C126 C 0.2915(2) 0.01372(18) 0.06234(13) 0.0276(3) Uani 1 1 d . . . H126 H 0.300(3) 0.101(3) 0.077(2) 0.033 Uiso 1 1 d . . . C131 C 0.48735(13) 0.19105(13) 0.33263(11) 0.0145(2) Uani 1 1 d . . . C132 C 0.58186(14) 0.15016(15) 0.28530(12) 0.0195(2) Uani 1 1 d . . . H132 H 0.551(2) 0.068(2) 0.2197(18) 0.023 Uiso 1 1 d . . . C133 C 0.72037(15) 0.22817(17) 0.33262(13) 0.0224(3) Uani 1 1 d . . . H133 H 0.786(2) 0.201(2) 0.3028(19) 0.027 Uiso 1 1 d . . . C134 C 0.76453(15) 0.34696(16) 0.42612(12) 0.0218(3) Uani 1 1 d . . . H134 H 0.859(2) 0.399(2) 0.4589(18) 0.026 Uiso 1 1 d . . . C135 C 0.67071(16) 0.38771(15) 0.47366(12) 0.0218(3) Uani 1 1 d . . . H135 H 0.697(2) 0.472(2) 0.5344(19) 0.026 Uiso 1 1 d . . . C136 C 0.53264(15) 0.31010(15) 0.42743(11) 0.0188(2) Uani 1 1 d . . . H136 H 0.470(2) 0.340(2) 0.4597(18) 0.023 Uiso 1 1 d . . . P2 P 0.23015(3) 0.39242(3) 0.20091(3) 0.01398(6) Uani 1 1 d . . . C211 C 0.39766(13) 0.53104(14) 0.26108(11) 0.0160(2) Uani 1 1 d . . . C212 C 0.50553(16) 0.50672(17) 0.29763(14) 0.0236(3) Uani 1 1 d . . . H212 H 0.491(2) 0.424(2) 0.2898(19) 0.028 Uiso 1 1 d . . . C213 C 0.63405(16) 0.6104(2) 0.34931(15) 0.0277(3) Uani 1 1 d . . . H213 H 0.709(3) 0.596(3) 0.377(2) 0.033 Uiso 1 1 d . . . C214 C 0.65634(16) 0.73911(17) 0.36376(13) 0.0255(3) Uani 1 1 d . . . H214 H 0.741(2) 0.807(2) 0.3986(19) 0.031 Uiso 1 1 d . . . C215 C 0.55108(17) 0.76417(16) 0.32657(14) 0.0264(3) Uani 1 1 d . . . H215 H 0.566(3) 0.853(3) 0.337(2) 0.032 Uiso 1 1 d . . . C216 C 0.42154(15) 0.66097(15) 0.27615(13) 0.0217(3) Uani 1 1 d . . . H216 H 0.350(2) 0.682(2) 0.2535(18) 0.026 Uiso 1 1 d . . . C221 C 0.10984(13) 0.46934(14) 0.20705(11) 0.0155(2) Uani 1 1 d . . . C222 C 0.09154(16) 0.52626(16) 0.13991(12) 0.0211(3) Uani 1 1 d . . . H222 H 0.142(2) 0.519(2) 0.0854(18) 0.025 Uiso 1 1 d . . . C223 C 0.00204(17) 0.58861(17) 0.14976(13) 0.0234(3) Uani 1 1 d . . . H223 H -0.009(2) 0.628(2) 0.1058(19) 0.028 Uiso 1 1 d . . . C224 C -0.07059(16) 0.59311(16) 0.22572(13) 0.0228(3) Uani 1 1 d . . . H224 H -0.131(2) 0.638(2) 0.2324(19) 0.027 Uiso 1 1 d . . . C225 C -0.05333(17) 0.53604(17) 0.29233(13) 0.0231(3) Uani 1 1 d . . . H225 H -0.103(2) 0.540(2) 0.3456(19) 0.028 Uiso 1 1 d . . . C226 C 0.03640(15) 0.47402(15) 0.28310(12) 0.0182(2) Uani 1 1 d . . . H226 H 0.048(2) 0.433(2) 0.3270(17) 0.022 Uiso 1 1 d . . . C231 C 0.21946(15) 0.30946(15) 0.05985(11) 0.0177(2) Uani 1 1 d . . . C232 C 0.3233(2) 0.3525(2) 0.01564(14) 0.0345(4) Uani 1 1 d . . . H232 H 0.401(3) 0.431(3) 0.056(2) 0.041 Uiso 1 1 d . . . C233 C 0.3124(2) 0.2791(3) -0.09179(16) 0.0459(6) Uani 1 1 d . . . H233 H 0.387(3) 0.306(3) -0.120(2) 0.055 Uiso 1 1 d . . . C234 C 0.1986(2) 0.1622(2) -0.15511(14) 0.0341(4) Uani 1 1 d . . . H234 H 0.194(3) 0.110(3) -0.229(2) 0.041 Uiso 1 1 d . . . C235 C 0.09446(19) 0.1191(2) -0.11152(14) 0.0304(3) Uani 1 1 d . . . H235 H 0.018(3) 0.039(3) -0.153(2) 0.036 Uiso 1 1 d . . . C236 C 0.10432(17) 0.19260(18) -0.00457(13) 0.0257(3) Uani 1 1 d . . . H236 H 0.032(3) 0.162(2) 0.025(2) 0.031 Uiso 1 1 d . . . Cl1 Cl 0.06807(4) 0.26679(4) 0.40884(3) 0.02136(6) 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 0.01299(2) 0.01434(2) 0.01483(2) 0.00811(2) 0.00371(2) 0.00559(2) P1 0.01354(13) 0.01397(13) 0.01307(13) 0.00732(11) 0.00443(11) 0.00596(11) C111 0.0149(5) 0.0145(5) 0.0140(5) 0.0078(4) 0.0053(4) 0.0063(4) C112 0.0181(6) 0.0228(6) 0.0226(6) 0.0150(5) 0.0082(5) 0.0111(5) C113 0.0211(6) 0.0246(7) 0.0241(6) 0.0168(6) 0.0070(5) 0.0119(5) C114 0.0233(6) 0.0193(6) 0.0211(6) 0.0131(5) 0.0087(5) 0.0080(5) C115 0.0187(6) 0.0186(6) 0.0237(6) 0.0120(5) 0.0106(5) 0.0075(5) C116 0.0138(5) 0.0158(5) 0.0183(6) 0.0091(5) 0.0046(4) 0.0060(4) C121 0.0164(5) 0.0163(5) 0.0142(5) 0.0065(4) 0.0046(4) 0.0060(4) C122 0.0450(10) 0.0165(6) 0.0195(7) 0.0079(5) 0.0114(6) 0.0085(6) C123 0.0575(12) 0.0172(7) 0.0233(8) 0.0044(6) 0.0145(8) 0.0096(7) C124 0.0416(10) 0.0267(8) 0.0173(7) 0.0038(6) 0.0092(6) 0.0117(7) C125 0.0585(12) 0.0398(10) 0.0183(7) 0.0154(7) 0.0176(8) 0.0285(9) C126 0.0448(10) 0.0298(8) 0.0187(6) 0.0134(6) 0.0143(6) 0.0227(7) C131 0.0141(5) 0.0155(5) 0.0154(5) 0.0087(4) 0.0045(4) 0.0056(4) C132 0.0161(6) 0.0227(6) 0.0183(6) 0.0079(5) 0.0055(5) 0.0078(5) C133 0.0156(6) 0.0308(7) 0.0217(6) 0.0130(6) 0.0065(5) 0.0089(5) C134 0.0155(6) 0.0268(7) 0.0211(6) 0.0141(6) 0.0016(5) 0.0033(5) C135 0.0221(6) 0.0187(6) 0.0189(6) 0.0075(5) 0.0012(5) 0.0042(5) C136 0.0193(6) 0.0181(6) 0.0164(6) 0.0061(5) 0.0038(5) 0.0071(5) P2 0.01425(13) 0.01567(14) 0.01468(14) 0.00891(12) 0.00451(11) 0.00652(11) C211 0.0141(5) 0.0191(6) 0.0152(5) 0.0085(5) 0.0043(4) 0.0061(4) C212 0.0176(6) 0.0270(7) 0.0331(8) 0.0197(6) 0.0071(5) 0.0093(5) C213 0.0156(6) 0.0370(9) 0.0337(8) 0.0207(7) 0.0059(6) 0.0088(6) C214 0.0168(6) 0.0277(7) 0.0214(7) 0.0058(6) 0.0052(5) 0.0034(5) C215 0.0203(6) 0.0176(6) 0.0310(8) 0.0043(6) 0.0058(6) 0.0044(5) C216 0.0180(6) 0.0177(6) 0.0264(7) 0.0077(5) 0.0035(5) 0.0071(5) C221 0.0146(5) 0.0171(5) 0.0171(5) 0.0097(5) 0.0034(4) 0.0070(4) C222 0.0240(6) 0.0259(7) 0.0211(6) 0.0155(6) 0.0067(5) 0.0128(6) C223 0.0276(7) 0.0253(7) 0.0240(7) 0.0151(6) 0.0042(6) 0.0145(6) C224 0.0235(7) 0.0222(6) 0.0262(7) 0.0111(6) 0.0045(5) 0.0136(5) C225 0.0256(7) 0.0263(7) 0.0269(7) 0.0149(6) 0.0110(6) 0.0168(6) C226 0.0206(6) 0.0205(6) 0.0194(6) 0.0118(5) 0.0068(5) 0.0113(5) C231 0.0196(6) 0.0195(6) 0.0156(5) 0.0092(5) 0.0052(5) 0.0083(5) C232 0.0292(8) 0.0345(9) 0.0202(7) 0.0054(6) 0.0100(6) -0.0021(7) C233 0.0367(10) 0.0544(13) 0.0223(8) 0.0064(8) 0.0156(7) 0.0019(9) C234 0.0346(9) 0.0416(10) 0.0171(7) 0.0066(7) 0.0064(6) 0.0135(8) C235 0.0289(8) 0.0311(8) 0.0187(7) 0.0061(6) 0.0002(6) 0.0061(7) C236 0.0222(7) 0.0290(7) 0.0189(6) 0.0094(6) 0.0042(5) 0.0045(6) Cl1 0.02331(15) 0.02556(16) 0.02823(16) 0.01846(14) 0.01671(13) 0.01452(13) _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 P2 2.3110(3) . ? Au1 P1 2.3221(3) . ? Au1 Cl1 2.5431(3) . ? Au1 Au1 7.44406(17) 2 ? P1 C111 1.8121(13) . ? P1 C131 1.8122(13) . ? P1 C121 1.8210(14) . ? C111 C116 1.3937(18) . ? C111 C112 1.3979(19) . ? C112 C113 1.391(2) . ? C112 H112 0.98(2) . ? C113 C114 1.388(2) . ? C113 H113 0.93(2) . ? C114 C115 1.389(2) . ? C114 H114 0.95(2) . ? C115 C116 1.3897(19) . ? C115 H115 0.96(2) . ? C116 H116 0.94(2) . ? C121 C122 1.390(2) . ? C121 C126 1.391(2) . ? C122 C123 1.395(2) . ? C122 H122 0.93(3) . ? C123 C124 1.378(3) . ? C123 H123 0.98(3) . ? C124 C125 1.380(3) . ? C124 H124 0.95(3) . ? C125 C126 1.393(2) . ? C125 H125 0.94(3) . ? C126 H126 0.94(3) . ? C131 C132 1.3952(19) . ? C131 C136 1.3981(19) . ? C132 C133 1.393(2) . ? C132 H132 0.97(2) . ? C133 C134 1.388(2) . ? C133 H133 0.94(2) . ? C134 C135 1.389(2) . ? C134 H134 0.95(2) . ? C135 C136 1.387(2) . ? C135 H135 0.96(2) . ? C136 H136 0.95(2) . ? P2 C221 1.8145(14) . ? P2 C211 1.8191(14) . ? P2 C231 1.8204(14) . ? C211 C216 1.392(2) . ? C211 C212 1.393(2) . ? C212 C213 1.388(2) . ? C212 H212 0.89(2) . ? C213 C214 1.384(3) . ? C213 H213 0.96(3) . ? C214 C215 1.377(3) . ? C214 H214 0.91(2) . ? C215 C216 1.392(2) . ? C215 H215 0.96(3) . ? C216 H216 0.95(2) . ? C221 C226 1.3952(19) . ? C221 C222 1.3954(19) . ? C222 C223 1.390(2) . ? C222 H222 0.98(2) . ? C223 C224 1.389(2) . ? C223 H223 0.93(2) . ? C224 C225 1.388(2) . ? C224 H224 0.96(2) . ? C225 C226 1.389(2) . ? C225 H225 0.96(2) . ? C226 H226 0.95(2) . ? C231 C232 1.385(2) . ? C231 C236 1.389(2) . ? C232 C233 1.395(3) . ? C232 H232 0.93(3) . ? C233 C234 1.379(3) . ? C233 H233 0.95(3) . ? C234 C235 1.381(3) . ? C234 H234 0.97(3) . ? C235 C236 1.392(2) . ? C235 H235 0.93(3) . ? C236 H236 0.95(2) . ? 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 P2 Au1 P1 136.881(12) . . ? P2 Au1 Cl1 114.177(12) . . ? P1 Au1 Cl1 108.598(12) . . ? P2 Au1 Au1 80.487(9) . 2 ? P1 Au1 Au1 88.904(8) . 2 ? Cl1 Au1 Au1 111.797(9) . 2 ? C111 P1 C131 104.01(6) . . ? C111 P1 C121 106.04(6) . . ? C131 P1 C121 104.22(6) . . ? C111 P1 Au1 119.51(4) . . ? C131 P1 Au1 108.46(4) . . ? C121 P1 Au1 113.20(5) . . ? C116 C111 C112 119.40(12) . . ? C116 C111 P1 119.44(10) . . ? C112 C111 P1 121.16(10) . . ? C113 C112 C111 120.33(13) . . ? C113 C112 H112 120.4(13) . . ? C111 C112 H112 119.3(13) . . ? C114 C113 C112 119.86(13) . . ? C114 C113 H113 119.5(14) . . ? C112 C113 H113 120.6(14) . . ? C113 C114 C115 120.04(13) . . ? C113 C114 H114 119.6(14) . . ? C115 C114 H114 120.3(14) . . ? C114 C115 C116 120.30(13) . . ? C114 C115 H115 118.7(14) . . ? C116 C115 H115 121.0(14) . . ? C115 C116 C111 120.05(13) . . ? C115 C116 H116 117.0(13) . . ? C111 C116 H116 122.9(13) . . ? C122 C121 C126 119.01(14) . . ? C122 C121 P1 123.04(11) . . ? C126 C121 P1 117.90(11) . . ? C121 C122 C123 120.20(16) . . ? C121 C122 H122 119.1(16) . . ? C123 C122 H122 120.7(16) . . ? C124 C123 C122 120.52(17) . . ? C124 C123 H123 120.2(17) . . ? C122 C123 H123 119.2(17) . . ? C123 C124 C125 119.54(16) . . ? C123 C124 H124 118.3(16) . . ? C125 C124 H124 122.2(16) . . ? C124 C125 C126 120.50(17) . . ? C124 C125 H125 120.3(17) . . ? C126 C125 H125 119.2(17) . . ? C121 C126 C125 120.23(16) . . ? C121 C126 H126 120.3(16) . . ? C125 C126 H126 119.5(16) . . ? C132 C131 C136 119.63(13) . . ? C132 C131 P1 122.99(11) . . ? C136 C131 P1 117.38(10) . . ? C133 C132 C131 119.84(14) . . ? C133 C132 H132 120.5(13) . . ? C131 C132 H132 119.7(13) . . ? C134 C133 C132 120.19(14) . . ? C134 C133 H133 118.7(14) . . ? C132 C133 H133 121.1(14) . . ? C133 C134 C135 120.12(14) . . ? C133 C134 H134 120.0(14) . . ? C135 C134 H134 119.9(14) . . ? C136 C135 C134 120.03(14) . . ? C136 C135 H135 117.1(14) . . ? C134 C135 H135 122.6(14) . . ? C135 C136 C131 120.19(14) . . ? C135 C136 H136 119.4(14) . . ? C131 C136 H136 120.4(14) . . ? C221 P2 C211 105.87(6) . . ? C221 P2 C231 104.42(7) . . ? C211 P2 C231 105.55(6) . . ? C221 P2 Au1 119.54(5) . . ? C211 P2 Au1 109.52(5) . . ? C231 P2 Au1 110.97(5) . . ? C216 C211 C212 118.72(13) . . ? C216 C211 P2 123.03(11) . . ? C212 C211 P2 118.19(11) . . ? C213 C212 C211 120.69(15) . . ? C213 C212 H212 119.7(15) . . ? C211 C212 H212 119.6(16) . . ? C214 C213 C212 119.96(16) . . ? C214 C213 H213 118.1(15) . . ? C212 C213 H213 121.9(15) . . ? C215 C214 C213 119.97(15) . . ? C215 C214 H214 121.0(16) . . ? C213 C214 H214 119.0(16) . . ? C214 C215 C216 120.25(16) . . ? C214 C215 H215 120.2(15) . . ? C216 C215 H215 119.6(15) . . ? C211 C216 C215 120.39(15) . . ? C211 C216 H216 121.2(14) . . ? C215 C216 H216 118.4(14) . . ? C226 C221 C222 119.53(13) . . ? C226 C221 P2 118.55(10) . . ? C222 C221 P2 121.90(11) . . ? C223 C222 C221 120.13(14) . . ? C223 C222 H222 121.8(14) . . ? C221 C222 H222 118.0(14) . . ? C224 C223 C222 120.05(14) . . ? C224 C223 H223 120.0(15) . . ? C222 C223 H223 120.0(15) . . ? C225 C224 C223 120.07(14) . . ? C225 C224 H224 120.7(14) . . ? C223 C224 H224 119.2(14) . . ? C224 C225 C226 120.13(15) . . ? C224 C225 H225 119.9(15) . . ? C226 C225 H225 119.9(15) . . ? C225 C226 C221 120.09(13) . . ? C225 C226 H226 121.2(13) . . ? C221 C226 H226 118.7(13) . . ? C232 C231 C236 118.93(14) . . ? C232 C231 P2 123.26(12) . . ? C236 C231 P2 117.69(11) . . ? C231 C232 C233 120.38(17) . . ? C231 C232 H232 121.0(17) . . ? C233 C232 H232 118.7(17) . . ? C234 C233 C232 120.46(18) . . ? C234 C233 H233 119.5(19) . . ? C232 C233 H233 119.8(19) . . ? C233 C234 C235 119.39(17) . . ? C233 C234 H234 119.6(16) . . ? C235 C234 H234 121.0(16) . . ? C234 C235 C236 120.39(16) . . ? C234 C235 H235 120.3(16) . . ? C236 C235 H235 119.2(16) . . ? C231 C236 C235 120.44(15) . . ? C231 C236 H236 119.7(15) . . ? C235 C236 H236 119.9(15) . . ? 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 P2 Au1 P1 C111 179.81(5) . . . . ? Cl1 Au1 P1 C111 7.27(5) . . . . ? Au1 Au1 P1 C111 -105.40(5) 2 . . . ? P2 Au1 P1 C131 60.98(5) . . . . ? Cl1 Au1 P1 C131 -111.56(5) . . . . ? Au1 Au1 P1 C131 135.77(5) 2 . . . ? P2 Au1 P1 C121 -54.17(5) . . . . ? Cl1 Au1 P1 C121 133.29(5) . . . . ? Au1 Au1 P1 C121 20.62(5) 2 . . . ? C131 P1 C111 C116 146.65(11) . . . . ? C121 P1 C111 C116 -103.76(11) . . . . ? Au1 P1 C111 C116 25.57(13) . . . . ? C131 P1 C111 C112 -32.68(13) . . . . ? C121 P1 C111 C112 76.91(13) . . . . ? Au1 P1 C111 C112 -153.76(10) . . . . ? C116 C111 C112 C113 1.1(2) . . . . ? P1 C111 C112 C113 -179.57(12) . . . . ? C111 C112 C113 C114 -0.7(2) . . . . ? C112 C113 C114 C115 0.4(2) . . . . ? C113 C114 C115 C116 -0.5(2) . . . . ? C114 C115 C116 C111 0.9(2) . . . . ? C112 C111 C116 C115 -1.2(2) . . . . ? P1 C111 C116 C115 179.47(11) . . . . ? C111 P1 C121 C122 -16.20(15) . . . . ? C131 P1 C121 C122 93.24(15) . . . . ? Au1 P1 C121 C122 -149.11(13) . . . . ? C111 P1 C121 C126 166.10(13) . . . . ? C131 P1 C121 C126 -84.46(14) . . . . ? Au1 P1 C121 C126 33.19(14) . . . . ? C126 C121 C122 C123 0.9(3) . . . . ? P1 C121 C122 C123 -176.82(16) . . . . ? C121 C122 C123 C124 -0.4(3) . . . . ? C122 C123 C124 C125 0.0(3) . . . . ? C123 C124 C125 C126 0.0(3) . . . . ? C122 C121 C126 C125 -0.9(3) . . . . ? P1 C121 C126 C125 176.89(16) . . . . ? C124 C125 C126 C121 0.5(3) . . . . ? C111 P1 C131 C132 99.81(13) . . . . ? C121 P1 C131 C132 -11.12(14) . . . . ? Au1 P1 C131 C132 -131.99(11) . . . . ? C111 P1 C131 C136 -81.02(12) . . . . ? C121 P1 C131 C136 168.06(11) . . . . ? Au1 P1 C131 C136 47.19(12) . . . . ? C136 C131 C132 C133 -0.1(2) . . . . ? P1 C131 C132 C133 179.05(12) . . . . ? C131 C132 C133 C134 -0.6(2) . . . . ? C132 C133 C134 C135 0.8(2) . . . . ? C133 C134 C135 C136 -0.4(2) . . . . ? C134 C135 C136 C131 -0.3(2) . . . . ? C132 C131 C136 C135 0.6(2) . . . . ? P1 C131 C136 C135 -178.64(12) . . . . ? P1 Au1 P2 C221 169.49(5) . . . . ? Cl1 Au1 P2 C221 -18.27(5) . . . . ? Au1 Au1 P2 C221 91.45(5) 2 . . . ? P1 Au1 P2 C211 -68.22(5) . . . . ? Cl1 Au1 P2 C211 104.02(5) . . . . ? Au1 Au1 P2 C211 -146.26(5) 2 . . . ? P1 Au1 P2 C231 47.91(5) . . . . ? Cl1 Au1 P2 C231 -139.85(5) . . . . ? Au1 Au1 P2 C231 -30.13(5) 2 . . . ? C221 P2 C211 C216 -17.11(14) . . . . ? C231 P2 C211 C216 93.24(13) . . . . ? Au1 P2 C211 C216 -147.23(12) . . . . ? C221 P2 C211 C212 160.13(12) . . . . ? C231 P2 C211 C212 -89.52(13) . . . . ? Au1 P2 C211 C212 30.00(13) . . . . ? C216 C211 C212 C213 0.8(2) . . . . ? P2 C211 C212 C213 -176.54(13) . . . . ? C211 C212 C213 C214 -0.8(3) . . . . ? C212 C213 C214 C215 -0.2(3) . . . . ? C213 C214 C215 C216 1.2(3) . . . . ? C212 C211 C216 C215 0.2(2) . . . . ? P2 C211 C216 C215 177.41(13) . . . . ? C214 C215 C216 C211 -1.2(3) . . . . ? C211 P2 C221 C226 -104.34(12) . . . . ? C231 P2 C221 C226 144.52(12) . . . . ? Au1 P2 C221 C226 19.73(13) . . . . ? C211 P2 C221 C222 74.11(13) . . . . ? C231 P2 C221 C222 -37.04(14) . . . . ? Au1 P2 C221 C222 -161.82(11) . . . . ? C226 C221 C222 C223 0.8(2) . . . . ? P2 C221 C222 C223 -177.62(12) . . . . ? C221 C222 C223 C224 -0.7(2) . . . . ? C222 C223 C224 C225 0.4(3) . . . . ? C223 C224 C225 C226 -0.1(3) . . . . ? C224 C225 C226 C221 0.2(2) . . . . ? C222 C221 C226 C225 -0.6(2) . . . . ? P2 C221 C226 C225 177.92(12) . . . . ? C221 P2 C231 C232 110.80(16) . . . . ? C211 P2 C231 C232 -0.58(18) . . . . ? Au1 P2 C231 C232 -119.14(16) . . . . ? C221 P2 C231 C236 -73.27(14) . . . . ? C211 P2 C231 C236 175.35(13) . . . . ? Au1 P2 C231 C236 56.80(14) . . . . ? C236 C231 C232 C233 -0.2(3) . . . . ? P2 C231 C232 C233 175.7(2) . . . . ? C231 C232 C233 C234 -0.6(4) . . . . ? C232 C233 C234 C235 0.8(4) . . . . ? C233 C234 C235 C236 -0.3(3) . . . . ? C232 C231 C236 C235 0.8(3) . . . . ? P2 C231 C236 C235 -175.32(15) . . . . ? C234 C235 C236 C231 -0.5(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.95(2) 2.76(2) 3.5348(15) 139.0(18) 2_556 C116 H116 Cl1 0.94(2) 2.81(2) 3.5242(14) 134.5(16) . C226 H226 Cl1 0.95(2) 2.70(2) 3.6240(15) 166.7(18) . _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 32.35 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.664 _refine_diff_density_min -0.549 _refine_diff_density_rms 0.077 #==END data_215Koff _database_code_depnum_ccdc_archive 'CCDC 708785' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8864(2) _cell_length_b 11.84780(10) _cell_length_c 14.2488(2) _cell_angle_alpha 113.6079(10) _cell_angle_beta 95.0211(8) _cell_angle_gamma 109.4016(9) _cell_volume 1535.78(4) _cell_formula_units_Z 2 _cell_measurement_temperature 215(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 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.637 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.005 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.745 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 215(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48846 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.0154 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 32.32 _reflns_number_total 10875 _reflns_number_gt 10672 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0078P)^2^+1.0965P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10875 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0165 _refine_ls_R_factor_gt 0.0159 _refine_ls_wR_factor_ref 0.0403 _refine_ls_wR_factor_gt 0.0400 _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_restrained_S_all 1.114 _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 0.211987(5) 0.242821(6) 0.274868(4) 0.02644(2) Uani 1 1 d . . . P1 P 0.30766(4) 0.09459(4) 0.27645(3) 0.02456(6) Uani 1 1 d . . . C111 C 0.25677(15) 0.00272(15) 0.35189(12) 0.0257(2) Uani 1 1 d . . . C112 C 0.34211(17) -0.04287(18) 0.39077(14) 0.0331(3) Uani 1 1 d . . . H112 H 0.433(2) -0.022(2) 0.3793(18) 0.040 Uiso 1 1 d . . . C113 C 0.30047(19) -0.1140(2) 0.44776(16) 0.0374(3) Uani 1 1 d . . . H113 H 0.357(2) -0.145(2) 0.473(2) 0.045 Uiso 1 1 d . . . C114 C 0.1744(2) -0.13840(18) 0.46714(15) 0.0371(3) Uani 1 1 d . . . H114 H 0.148(2) -0.184(2) 0.5074(19) 0.045 Uiso 1 1 d . . . C115 C 0.08960(18) -0.09264(18) 0.42976(15) 0.0354(3) Uani 1 1 d . . . H115 H 0.001(2) -0.109(2) 0.4439(19) 0.042 Uiso 1 1 d . . . C116 C 0.13029(16) -0.02218(16) 0.37223(14) 0.0301(3) Uani 1 1 d . . . H116 H 0.074(2) 0.013(2) 0.3547(18) 0.036 Uiso 1 1 d . . . C121 C 0.29216(16) -0.03052(16) 0.14433(12) 0.0304(3) Uani 1 1 d . . . C122 C 0.2843(3) -0.1580(2) 0.12154(17) 0.0543(6) Uani 1 1 d . . . H122 H 0.279(3) -0.187(3) 0.175(2) 0.065 Uiso 1 1 d . . . C123 C 0.2791(4) -0.2463(2) 0.0192(2) 0.0698(8) Uani 1 1 d . . . H123 H 0.266(3) -0.335(4) 0.004(3) 0.084 Uiso 1 1 d . . . C124 C 0.2798(3) -0.2092(3) -0.05987(18) 0.0604(6) Uani 1 1 d . . . H124 H 0.274(3) -0.268(3) -0.127(3) 0.072 Uiso 1 1 d . . . C125 C 0.2875(4) -0.0837(3) -0.03804(19) 0.0695(8) Uani 1 1 d . . . H125 H 0.294(3) -0.052(3) -0.087(3) 0.083 Uiso 1 1 d . . . C126 C 0.2923(3) 0.0054(3) 0.06300(17) 0.0531(6) Uani 1 1 d . . . H126 H 0.301(3) 0.090(3) 0.077(2) 0.064 Uiso 1 1 d . . . C131 C 0.48790(15) 0.18938(15) 0.33317(12) 0.0263(3) Uani 1 1 d . . . C132 C 0.58343(17) 0.1498(2) 0.28650(14) 0.0360(3) Uani 1 1 d . . . H132 H 0.554(2) 0.065(2) 0.224(2) 0.043 Uiso 1 1 d . . . C133 C 0.72013(18) 0.2289(2) 0.33311(16) 0.0430(4) Uani 1 1 d . . . H133 H 0.787(3) 0.205(3) 0.305(2) 0.052 Uiso 1 1 d . . . C134 C 0.76147(18) 0.3475(2) 0.42550(16) 0.0418(4) Uani 1 1 d . . . H134 H 0.856(3) 0.399(3) 0.457(2) 0.050 Uiso 1 1 d . . . C135 C 0.6674(2) 0.3874(2) 0.47296(15) 0.0408(4) Uani 1 1 d . . . H135 H 0.692(3) 0.469(3) 0.533(2) 0.049 Uiso 1 1 d . . . C136 C 0.53102(18) 0.30833(18) 0.42707(14) 0.0350(3) Uani 1 1 d . . . H136 H 0.467(2) 0.336(2) 0.4574(19) 0.042 Uiso 1 1 d . . . P2 P 0.23252(4) 0.38629(4) 0.19931(3) 0.02664(7) Uani 1 1 d . . . C211 C 0.39887(15) 0.52349(16) 0.25882(12) 0.0290(3) Uani 1 1 d . . . C212 C 0.50621(19) 0.4980(2) 0.2922(2) 0.0448(4) Uani 1 1 d . . . H212 H 0.494(3) 0.415(3) 0.281(2) 0.054 Uiso 1 1 d . . . C213 C 0.6334(2) 0.6013(3) 0.3437(2) 0.0537(6) Uani 1 1 d . . . H213 H 0.704(3) 0.581(3) 0.364(2) 0.064 Uiso 1 1 d . . . C214 C 0.6555(2) 0.7295(2) 0.36107(17) 0.0478(5) Uani 1 1 d . . . H214 H 0.740(3) 0.796(3) 0.397(2) 0.057 Uiso 1 1 d . . . C215 C 0.5513(2) 0.7562(2) 0.32781(19) 0.0488(5) Uani 1 1 d . . . H215 H 0.564(3) 0.847(3) 0.341(2) 0.059 Uiso 1 1 d . . . C216 C 0.42305(19) 0.65453(19) 0.27771(17) 0.0401(4) Uani 1 1 d . . . H216 H 0.349(3) 0.677(3) 0.259(2) 0.048 Uiso 1 1 d . . . C221 C 0.11413(15) 0.46524(16) 0.20606(12) 0.0285(3) Uani 1 1 d . . . C222 C 0.0969(2) 0.5212(2) 0.13907(15) 0.0388(4) Uani 1 1 d . . . H222 H 0.148(2) 0.514(2) 0.087(2) 0.047 Uiso 1 1 d . . . C223 C 0.0091(2) 0.5851(2) 0.14935(17) 0.0434(4) Uani 1 1 d . . . H223 H -0.003(3) 0.619(3) 0.103(2) 0.052 Uiso 1 1 d . . . C224 C -0.0620(2) 0.5930(2) 0.22571(17) 0.0425(4) Uani 1 1 d . . . H224 H -0.123(3) 0.637(3) 0.230(2) 0.051 Uiso 1 1 d . . . C225 C -0.0455(2) 0.5382(2) 0.29244(17) 0.0427(4) Uani 1 1 d . . . H225 H -0.095(3) 0.541(3) 0.347(2) 0.051 Uiso 1 1 d . . . C226 C 0.04202(18) 0.47360(18) 0.28257(14) 0.0341(3) Uani 1 1 d . . . H226 H 0.051(2) 0.434(2) 0.3258(19) 0.041 Uiso 1 1 d . . . C231 C 0.22257(17) 0.30209(18) 0.05855(13) 0.0326(3) Uani 1 1 d . . . C232 C 0.3248(3) 0.3432(3) 0.01405(19) 0.0677(8) Uani 1 1 d . . . H232 H 0.400(3) 0.411(3) 0.050(3) 0.081 Uiso 1 1 d . . . C233 C 0.3128(3) 0.2698(4) -0.0935(2) 0.0909(13) Uani 1 1 d . . . H233 H 0.382(4) 0.295(4) -0.121(3) 0.109 Uiso 1 1 d . . . C234 C 0.2007(3) 0.1558(3) -0.15579(19) 0.0675(8) Uani 1 1 d . . . H234 H 0.192(3) 0.105(3) -0.228(3) 0.081 Uiso 1 1 d . . . C235 C 0.0980(3) 0.1147(3) -0.11230(18) 0.0608(6) Uani 1 1 d . . . H235 H 0.018(3) 0.034(3) -0.156(3) 0.073 Uiso 1 1 d . . . C236 C 0.1081(2) 0.1878(2) -0.00586(17) 0.0494(5) Uani 1 1 d . . . H236 H 0.042(3) 0.155(3) 0.025(2) 0.059 Uiso 1 1 d . . . Cl1 Cl 0.06759(5) 0.26473(5) 0.40672(4) 0.04210(10) 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 0.02471(3) 0.02825(3) 0.02894(3) 0.01606(2) 0.00697(2) 0.00986(2) P1 0.02520(15) 0.02698(16) 0.02496(15) 0.01436(13) 0.00878(12) 0.01078(13) C111 0.0274(6) 0.0262(6) 0.0267(6) 0.0144(5) 0.0096(5) 0.0111(5) C112 0.0303(7) 0.0415(8) 0.0400(8) 0.0267(7) 0.0135(6) 0.0176(6) C113 0.0384(8) 0.0429(9) 0.0436(9) 0.0295(8) 0.0119(7) 0.0186(7) C114 0.0441(9) 0.0357(8) 0.0399(8) 0.0249(7) 0.0175(7) 0.0146(7) C115 0.0345(8) 0.0342(8) 0.0450(9) 0.0232(7) 0.0199(7) 0.0138(6) C116 0.0274(6) 0.0305(7) 0.0378(8) 0.0193(6) 0.0118(6) 0.0123(5) C121 0.0302(7) 0.0318(7) 0.0270(6) 0.0131(6) 0.0086(5) 0.0101(6) C122 0.0898(18) 0.0308(8) 0.0353(9) 0.0136(7) 0.0219(10) 0.0166(10) C123 0.116(2) 0.0302(9) 0.0462(12) 0.0088(9) 0.0287(14) 0.0184(12) C124 0.0807(17) 0.0511(12) 0.0325(9) 0.0075(9) 0.0194(10) 0.0203(12) C125 0.116(3) 0.0799(18) 0.0352(10) 0.0299(12) 0.0338(13) 0.0573(18) C126 0.0895(18) 0.0575(12) 0.0352(9) 0.0272(9) 0.0277(10) 0.0454(13) C131 0.0252(6) 0.0285(6) 0.0272(6) 0.0157(5) 0.0078(5) 0.0091(5) C132 0.0297(7) 0.0424(9) 0.0338(8) 0.0153(7) 0.0116(6) 0.0141(6) C133 0.0280(7) 0.0617(12) 0.0413(9) 0.0263(9) 0.0131(7) 0.0159(8) C134 0.0295(7) 0.0510(10) 0.0408(9) 0.0280(8) 0.0035(7) 0.0040(7) C135 0.0389(9) 0.0371(9) 0.0338(8) 0.0136(7) -0.0005(7) 0.0062(7) C136 0.0342(8) 0.0353(8) 0.0311(7) 0.0125(6) 0.0068(6) 0.0127(6) P2 0.02681(16) 0.03014(17) 0.02814(17) 0.01745(14) 0.00862(13) 0.01189(14) C211 0.0275(6) 0.0337(7) 0.0288(7) 0.0174(6) 0.0090(5) 0.0114(5) C212 0.0303(8) 0.0499(11) 0.0666(13) 0.0385(10) 0.0117(8) 0.0158(8) C213 0.0272(8) 0.0720(15) 0.0701(15) 0.0437(13) 0.0103(9) 0.0161(9) C214 0.0308(8) 0.0540(12) 0.0415(10) 0.0162(9) 0.0086(7) 0.0045(8) C215 0.0388(9) 0.0341(9) 0.0559(12) 0.0094(8) 0.0121(8) 0.0083(7) C216 0.0336(8) 0.0328(8) 0.0476(10) 0.0143(7) 0.0075(7) 0.0120(7) C221 0.0266(6) 0.0312(7) 0.0302(7) 0.0171(6) 0.0049(5) 0.0111(5) C222 0.0413(9) 0.0498(10) 0.0386(9) 0.0294(8) 0.0105(7) 0.0222(8) C223 0.0480(10) 0.0493(10) 0.0441(10) 0.0290(9) 0.0051(8) 0.0247(9) C224 0.0424(9) 0.0409(9) 0.0496(10) 0.0206(8) 0.0062(8) 0.0242(8) C225 0.0465(10) 0.0488(10) 0.0486(10) 0.0268(9) 0.0196(8) 0.0297(9) C226 0.0366(8) 0.0387(8) 0.0367(8) 0.0225(7) 0.0124(6) 0.0189(7) C231 0.0357(8) 0.0365(8) 0.0282(7) 0.0173(6) 0.0083(6) 0.0142(6) C232 0.0564(14) 0.0707(16) 0.0386(11) 0.0116(11) 0.0215(10) -0.0034(12) C233 0.0733(19) 0.111(3) 0.0401(12) 0.0128(15) 0.0300(13) 0.0041(18) C234 0.0696(16) 0.0853(19) 0.0299(10) 0.0128(11) 0.0112(10) 0.0280(15) C235 0.0591(14) 0.0636(15) 0.0350(10) 0.0135(10) -0.0022(9) 0.0110(12) C236 0.0418(10) 0.0566(12) 0.0346(9) 0.0183(9) 0.0045(7) 0.0066(9) Cl1 0.0463(2) 0.0495(2) 0.0564(3) 0.0367(2) 0.0338(2) 0.02833(19) _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 P2 2.3138(4) . ? Au1 P1 2.3265(4) . ? Au1 Cl1 2.5428(4) . ? Au1 Au1 7.46294(18) 2 ? P1 C111 1.8133(15) . ? P1 C131 1.8154(15) . ? P1 C121 1.8201(16) . ? C111 C116 1.391(2) . ? C111 C112 1.395(2) . ? C112 C113 1.390(2) . ? C112 H112 0.98(2) . ? C113 C114 1.382(3) . ? C113 H113 0.93(3) . ? C114 C115 1.381(3) . ? C114 H114 0.94(3) . ? C115 C116 1.390(2) . ? C115 H115 0.97(2) . ? C116 H116 0.92(2) . ? C121 C122 1.382(3) . ? C121 C126 1.385(3) . ? C122 C123 1.396(3) . ? C122 H122 0.96(3) . ? C123 C124 1.363(4) . ? C123 H123 0.95(4) . ? C124 C125 1.363(4) . ? C124 H124 0.91(3) . ? C125 C126 1.387(3) . ? C125 H125 0.91(4) . ? C126 H126 0.91(3) . ? C131 C136 1.392(2) . ? C131 C132 1.393(2) . ? C132 C133 1.391(3) . ? C132 H132 0.96(2) . ? C133 C134 1.380(3) . ? C133 H133 0.93(3) . ? C134 C135 1.384(3) . ? C134 H134 0.95(3) . ? C135 C136 1.388(3) . ? C135 H135 0.93(3) . ? C136 H136 0.93(2) . ? P2 C221 1.8155(16) . ? P2 C211 1.8200(16) . ? P2 C231 1.8214(17) . ? C211 C216 1.390(2) . ? C211 C212 1.391(2) . ? C212 C213 1.389(3) . ? C212 H212 0.90(3) . ? C213 C214 1.367(4) . ? C213 H213 0.93(3) . ? C214 C215 1.370(3) . ? C214 H214 0.92(3) . ? C215 C216 1.389(3) . ? C215 H215 0.97(3) . ? C216 H216 0.97(3) . ? C221 C226 1.389(2) . ? C221 C222 1.395(2) . ? C222 C223 1.387(3) . ? C222 H222 0.96(3) . ? C223 C224 1.381(3) . ? C223 H223 0.92(3) . ? C224 C225 1.378(3) . ? C224 H224 0.97(3) . ? C225 C226 1.391(2) . ? C225 H225 0.98(3) . ? C226 H226 0.93(2) . ? C231 C232 1.374(3) . ? C231 C236 1.383(3) . ? C232 C233 1.394(3) . ? C232 H232 0.86(3) . ? C233 C234 1.362(4) . ? C233 H233 0.90(4) . ? C234 C235 1.369(4) . ? C234 H234 0.94(3) . ? C235 C236 1.385(3) . ? C235 H235 0.97(3) . ? C236 H236 0.94(3) . ? 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 P2 Au1 P1 136.569(13) . . ? P2 Au1 Cl1 114.249(14) . . ? P1 Au1 Cl1 108.805(14) . . ? P2 Au1 Au1 79.238(10) . 2 ? P1 Au1 Au1 91.039(10) . 2 ? Cl1 Au1 Au1 110.792(13) . 2 ? C111 P1 C131 104.09(7) . . ? C111 P1 C121 105.98(7) . . ? C131 P1 C121 104.49(7) . . ? C111 P1 Au1 119.56(5) . . ? C131 P1 Au1 108.30(5) . . ? C121 P1 Au1 113.09(6) . . ? C116 C111 C112 119.11(14) . . ? C116 C111 P1 119.45(12) . . ? C112 C111 P1 121.44(11) . . ? C113 C112 C111 120.39(15) . . ? C113 C112 H112 120.3(14) . . ? C111 C112 H112 119.3(14) . . ? C114 C113 C112 119.92(16) . . ? C114 C113 H113 119.5(15) . . ? C112 C113 H113 120.6(15) . . ? C115 C114 C113 120.11(16) . . ? C115 C114 H114 120.5(15) . . ? C113 C114 H114 119.4(15) . . ? C114 C115 C116 120.26(15) . . ? C114 C115 H115 120.3(15) . . ? C116 C115 H115 119.5(15) . . ? C115 C116 C111 120.20(15) . . ? C115 C116 H116 117.1(14) . . ? C111 C116 H116 122.5(14) . . ? C122 C121 C126 118.30(17) . . ? C122 C121 P1 123.47(14) . . ? C126 C121 P1 118.20(14) . . ? C121 C122 C123 120.2(2) . . ? C121 C122 H122 120.2(18) . . ? C123 C122 H122 119.6(18) . . ? C124 C123 C122 120.8(2) . . ? C124 C123 H123 120(2) . . ? C122 C123 H123 119(2) . . ? C125 C124 C123 119.4(2) . . ? C125 C124 H124 120(2) . . ? C123 C124 H124 120(2) . . ? C124 C125 C126 120.7(2) . . ? C124 C125 H125 123(2) . . ? C126 C125 H125 117(2) . . ? C121 C126 C125 120.6(2) . . ? C121 C126 H126 119.3(19) . . ? C125 C126 H126 120.0(19) . . ? C136 C131 C132 119.16(15) . . ? C136 C131 P1 117.60(12) . . ? C132 C131 P1 123.23(12) . . ? C133 C132 C131 120.20(17) . . ? C133 C132 H132 120.3(14) . . ? C131 C132 H132 119.4(14) . . ? C134 C133 C132 120.04(18) . . ? C134 C133 H133 117.5(16) . . ? C132 C133 H133 122.5(16) . . ? C133 C134 C135 120.26(17) . . ? C133 C134 H134 118.7(16) . . ? C135 C134 H134 121.0(16) . . ? C134 C135 C136 119.88(18) . . ? C134 C135 H135 122.1(16) . . ? C136 C135 H135 117.9(16) . . ? C135 C136 C131 120.46(17) . . ? C135 C136 H136 120.3(15) . . ? C131 C136 H136 119.2(15) . . ? C221 P2 C211 105.78(7) . . ? C221 P2 C231 104.28(8) . . ? C211 P2 C231 105.57(7) . . ? C221 P2 Au1 119.54(5) . . ? C211 P2 Au1 109.27(5) . . ? C231 P2 Au1 111.42(6) . . ? C216 C211 C212 118.11(16) . . ? C216 C211 P2 123.26(13) . . ? C212 C211 P2 118.54(13) . . ? C213 C212 C211 120.6(2) . . ? C213 C212 H212 118.8(17) . . ? C211 C212 H212 120.6(17) . . ? C214 C213 C212 120.5(2) . . ? C214 C213 H213 120.7(19) . . ? C212 C213 H213 118.8(19) . . ? C213 C214 C215 119.75(19) . . ? C213 C214 H214 118.4(18) . . ? C215 C214 H214 121.9(18) . . ? C214 C215 C216 120.5(2) . . ? C214 C215 H215 121.6(17) . . ? C216 C215 H215 117.9(17) . . ? C215 C216 C211 120.54(19) . . ? C215 C216 H216 119.1(15) . . ? C211 C216 H216 120.3(15) . . ? C226 C221 C222 119.28(16) . . ? C226 C221 P2 118.75(12) . . ? C222 C221 P2 121.94(13) . . ? C223 C222 C221 120.20(18) . . ? C223 C222 H222 122.2(15) . . ? C221 C222 H222 117.6(15) . . ? C224 C223 C222 120.06(17) . . ? C224 C223 H223 120.6(17) . . ? C222 C223 H223 119.4(17) . . ? C225 C224 C223 120.19(18) . . ? C225 C224 H224 121.8(16) . . ? C223 C224 H224 118.0(16) . . ? C224 C225 C226 120.17(19) . . ? C224 C225 H225 122.0(16) . . ? C226 C225 H225 117.8(16) . . ? C221 C226 C225 120.08(16) . . ? C221 C226 H226 119.5(15) . . ? C225 C226 H226 120.4(15) . . ? C232 C231 C236 118.51(18) . . ? C232 C231 P2 123.43(15) . . ? C236 C231 P2 118.01(14) . . ? C231 C232 C233 120.3(2) . . ? C231 C232 H232 123(2) . . ? C233 C232 H232 116(2) . . ? C234 C233 C232 120.7(3) . . ? C234 C233 H233 119(3) . . ? C232 C233 H233 120(3) . . ? C233 C234 C235 119.4(2) . . ? C233 C234 H234 122(2) . . ? C235 C234 H234 119(2) . . ? C234 C235 C236 120.4(2) . . ? C234 C235 H235 119.9(19) . . ? C236 C235 H235 119.7(19) . . ? C231 C236 C235 120.7(2) . . ? C231 C236 H236 118.9(18) . . ? C235 C236 H236 120.0(18) . . ? 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 P2 Au1 P1 C111 179.40(6) . . . . ? Cl1 Au1 P1 C111 7.19(6) . . . . ? Au1 Au1 P1 C111 -105.22(6) 2 . . . ? P2 Au1 P1 C131 60.57(6) . . . . ? Cl1 Au1 P1 C131 -111.65(5) . . . . ? Au1 Au1 P1 C131 135.94(5) 2 . . . ? P2 Au1 P1 C121 -54.74(6) . . . . ? Cl1 Au1 P1 C121 133.05(6) . . . . ? Au1 Au1 P1 C121 20.64(6) 2 . . . ? C131 P1 C111 C116 146.45(13) . . . . ? C121 P1 C111 C116 -103.66(14) . . . . ? Au1 P1 C111 C116 25.49(15) . . . . ? C131 P1 C111 C112 -33.08(15) . . . . ? C121 P1 C111 C112 76.81(15) . . . . ? Au1 P1 C111 C112 -154.05(12) . . . . ? C116 C111 C112 C113 0.9(3) . . . . ? P1 C111 C112 C113 -179.53(14) . . . . ? C111 C112 C113 C114 -0.7(3) . . . . ? C112 C113 C114 C115 0.2(3) . . . . ? C113 C114 C115 C116 0.2(3) . . . . ? C114 C115 C116 C111 0.0(3) . . . . ? C112 C111 C116 C115 -0.6(2) . . . . ? P1 C111 C116 C115 179.89(13) . . . . ? C111 P1 C121 C122 -17.7(2) . . . . ? C131 P1 C121 C122 91.89(19) . . . . ? Au1 P1 C121 C122 -150.55(18) . . . . ? C111 P1 C121 C126 164.28(17) . . . . ? C131 P1 C121 C126 -86.12(18) . . . . ? Au1 P1 C121 C126 31.45(18) . . . . ? C126 C121 C122 C123 1.1(4) . . . . ? P1 C121 C122 C123 -176.9(2) . . . . ? C121 C122 C123 C124 -0.9(5) . . . . ? C122 C123 C124 C125 0.9(5) . . . . ? C123 C124 C125 C126 -1.1(5) . . . . ? C122 C121 C126 C125 -1.4(4) . . . . ? P1 C121 C126 C125 176.7(2) . . . . ? C124 C125 C126 C121 1.4(5) . . . . ? C111 P1 C131 C136 -80.58(14) . . . . ? C121 P1 C131 C136 168.44(13) . . . . ? Au1 P1 C131 C136 47.64(14) . . . . ? C111 P1 C131 C132 100.45(15) . . . . ? C121 P1 C131 C132 -10.53(16) . . . . ? Au1 P1 C131 C132 -131.33(13) . . . . ? C136 C131 C132 C133 -0.4(3) . . . . ? P1 C131 C132 C133 178.54(15) . . . . ? C131 C132 C133 C134 -0.4(3) . . . . ? C132 C133 C134 C135 0.8(3) . . . . ? C133 C134 C135 C136 -0.5(3) . . . . ? C134 C135 C136 C131 -0.4(3) . . . . ? C132 C131 C136 C135 0.8(3) . . . . ? P1 C131 C136 C135 -178.21(14) . . . . ? P1 Au1 P2 C221 170.74(6) . . . . ? Cl1 Au1 P2 C221 -17.35(6) . . . . ? Au1 Au1 P2 C221 90.75(6) 2 . . . ? P1 Au1 P2 C211 -67.31(6) . . . . ? Cl1 Au1 P2 C211 104.60(6) . . . . ? Au1 Au1 P2 C211 -147.30(6) 2 . . . ? P1 Au1 P2 C231 48.95(6) . . . . ? Cl1 Au1 P2 C231 -139.14(6) . . . . ? Au1 Au1 P2 C231 -31.04(6) 2 . . . ? C221 P2 C211 C216 -14.60(17) . . . . ? C231 P2 C211 C216 95.57(16) . . . . ? Au1 P2 C211 C216 -144.50(14) . . . . ? C221 P2 C211 C212 161.95(15) . . . . ? C231 P2 C211 C212 -87.89(16) . . . . ? Au1 P2 C211 C212 32.04(16) . . . . ? C216 C211 C212 C213 0.5(3) . . . . ? P2 C211 C212 C213 -176.22(18) . . . . ? C211 C212 C213 C214 -0.9(4) . . . . ? C212 C213 C214 C215 0.2(4) . . . . ? C213 C214 C215 C216 0.8(4) . . . . ? C214 C215 C216 C211 -1.2(3) . . . . ? C212 C211 C216 C215 0.5(3) . . . . ? P2 C211 C216 C215 177.06(16) . . . . ? C211 P2 C221 C226 -103.53(14) . . . . ? C231 P2 C221 C226 145.39(14) . . . . ? Au1 P2 C221 C226 20.13(16) . . . . ? C211 P2 C221 C222 74.40(16) . . . . ? C231 P2 C221 C222 -36.68(16) . . . . ? Au1 P2 C221 C222 -161.94(13) . . . . ? C226 C221 C222 C223 0.3(3) . . . . ? P2 C221 C222 C223 -177.57(16) . . . . ? C221 C222 C223 C224 -0.3(3) . . . . ? C222 C223 C224 C225 0.4(3) . . . . ? C223 C224 C225 C226 -0.6(3) . . . . ? C222 C221 C226 C225 -0.5(3) . . . . ? P2 C221 C226 C225 177.46(15) . . . . ? C224 C225 C226 C221 0.7(3) . . . . ? C221 P2 C231 C232 110.3(2) . . . . ? C211 P2 C231 C232 -0.9(2) . . . . ? Au1 P2 C231 C232 -119.4(2) . . . . ? C221 P2 C231 C236 -72.28(18) . . . . ? C211 P2 C231 C236 176.49(17) . . . . ? Au1 P2 C231 C236 57.99(18) . . . . ? C236 C231 C232 C233 -0.7(5) . . . . ? P2 C231 C232 C233 176.7(3) . . . . ? C231 C232 C233 C234 -0.7(7) . . . . ? C232 C233 C234 C235 1.2(6) . . . . ? C233 C234 C235 C236 -0.3(5) . . . . ? C232 C231 C236 C235 1.5(4) . . . . ? P2 C231 C236 C235 -176.0(2) . . . . ? C234 C235 C236 C231 -1.1(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.94(3) 2.80(2) 3.5739(17) 139.9(19) 2_556 C116 H116 Cl1 0.92(2) 2.80(2) 3.5391(17) 139.0(18) . C226 H226 Cl1 0.93(2) 2.73(2) 3.6343(18) 166.0(19) . _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 32.32 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.218 _refine_diff_density_min -0.739 _refine_diff_density_rms 0.065 #==END data_215Kon _database_code_depnum_ccdc_archive 'CCDC 708786' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 Au Cl P2' _chemical_formula_weight 756.96 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' P P 0.1023 0.0942 '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' Au Au -2.0133 8.8022 '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 10.8751(2) _cell_length_b 11.8388(2) _cell_length_c 14.2303(3) _cell_angle_alpha 113.5728(12) _cell_angle_beta 95.1053(10) _cell_angle_gamma 109.3924(11) _cell_volume 1530.97(5) _cell_formula_units_Z 2 _cell_measurement_temperature 215(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 5.020 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.746 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 215(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode Ultrax18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46132 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.0158 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 32.39 _reflns_number_total 10873 _reflns_number_gt 10666 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku RAPID AUTO' _computing_cell_refinement 'HKL Research, Inc. HKL-2000' _computing_data_reduction 'HKL Research, Inc. HKL-2000' _computing_structure_solution 'SIR2002 (Giacovazzo, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0071P)^2^+1.1132P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10873 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0167 _refine_ls_R_factor_gt 0.0162 _refine_ls_wR_factor_ref 0.0415 _refine_ls_wR_factor_gt 0.0412 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.003 _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 0.212007(5) 0.242751(6) 0.274857(5) 0.02666(2) Uani 1 1 d . . . P1 P 0.30765(4) 0.09452(4) 0.27646(3) 0.02471(7) Uani 1 1 d . . . C111 C 0.25680(15) 0.00258(15) 0.35187(12) 0.0257(3) Uani 1 1 d . . . C112 C 0.34210(18) -0.04289(19) 0.39081(15) 0.0335(3) Uani 1 1 d . . . H112 H 0.432(2) -0.021(2) 0.3809(19) 0.040 Uiso 1 1 d . . . C113 C 0.3006(2) -0.1140(2) 0.44773(16) 0.0378(4) Uani 1 1 d . . . H113 H 0.357(3) -0.146(3) 0.473(2) 0.045 Uiso 1 1 d . . . C114 C 0.1744(2) -0.13837(19) 0.46721(16) 0.0371(4) Uani 1 1 d . . . H114 H 0.147(2) -0.185(3) 0.507(2) 0.045 Uiso 1 1 d . . . C115 C 0.08958(19) -0.09281(18) 0.42983(16) 0.0358(3) Uani 1 1 d . . . H115 H 0.000(2) -0.110(2) 0.444(2) 0.043 Uiso 1 1 d . . . C116 C 0.13037(16) -0.02210(17) 0.37220(14) 0.0304(3) Uani 1 1 d . . . H116 H 0.072(2) 0.012(2) 0.3534(18) 0.036 Uiso 1 1 d . . . C121 C 0.29214(17) -0.03044(17) 0.14434(13) 0.0307(3) Uani 1 1 d . . . C122 C 0.2843(3) -0.1579(2) 0.12150(18) 0.0547(6) Uani 1 1 d . . . H122 H 0.279(3) -0.186(3) 0.175(2) 0.066 Uiso 1 1 d . . . C123 C 0.2793(4) -0.2465(2) 0.0192(2) 0.0700(9) Uani 1 1 d . . . H123 H 0.265(4) -0.338(4) 0.005(3) 0.084 Uiso 1 1 d . . . C124 C 0.2799(3) -0.2095(3) -0.05968(19) 0.0607(7) Uani 1 1 d . . . H124 H 0.273(3) -0.268(3) -0.128(3) 0.073 Uiso 1 1 d . . . C125 C 0.2876(4) -0.0838(3) -0.0382(2) 0.0691(8) Uani 1 1 d . . . H125 H 0.294(4) -0.054(3) -0.089(3) 0.083 Uiso 1 1 d . . . C126 C 0.2925(3) 0.0055(3) 0.06316(17) 0.0528(6) Uani 1 1 d . . . H126 H 0.303(3) 0.093(3) 0.078(2) 0.063 Uiso 1 1 d . . . C131 C 0.48795(15) 0.18917(16) 0.33313(12) 0.0267(3) Uani 1 1 d . . . C132 C 0.58333(18) 0.1496(2) 0.28638(15) 0.0365(3) Uani 1 1 d . . . H132 H 0.553(2) 0.066(3) 0.223(2) 0.044 Uiso 1 1 d . . . C133 C 0.71999(19) 0.2290(2) 0.33301(17) 0.0436(4) Uani 1 1 d . . . H133 H 0.788(3) 0.207(3) 0.307(2) 0.052 Uiso 1 1 d . . . C134 C 0.76144(19) 0.3474(2) 0.42547(16) 0.0422(4) Uani 1 1 d . . . H134 H 0.856(3) 0.400(3) 0.457(2) 0.051 Uiso 1 1 d . . . C135 C 0.6674(2) 0.3872(2) 0.47284(16) 0.0411(4) Uani 1 1 d . . . H135 H 0.691(3) 0.468(3) 0.533(2) 0.049 Uiso 1 1 d . . . C136 C 0.53092(18) 0.30819(18) 0.42710(14) 0.0346(3) Uani 1 1 d . . . H136 H 0.465(2) 0.338(2) 0.460(2) 0.042 Uiso 1 1 d . . . P2 P 0.23257(4) 0.38618(4) 0.19925(3) 0.02681(7) Uani 1 1 d . . . C211 C 0.39895(16) 0.52330(17) 0.25869(13) 0.0292(3) Uani 1 1 d . . . C212 C 0.5061(2) 0.4978(2) 0.2922(2) 0.0454(5) Uani 1 1 d . . . H212 H 0.496(3) 0.414(3) 0.281(2) 0.055 Uiso 1 1 d . . . C213 C 0.6335(2) 0.6009(3) 0.3435(2) 0.0536(6) Uani 1 1 d . . . H213 H 0.707(3) 0.583(3) 0.367(2) 0.064 Uiso 1 1 d . . . C214 C 0.6555(2) 0.7292(3) 0.36108(18) 0.0487(5) Uani 1 1 d . . . H214 H 0.741(3) 0.796(3) 0.397(2) 0.058 Uiso 1 1 d . . . C215 C 0.5514(2) 0.7561(2) 0.3279(2) 0.0487(5) Uani 1 1 d . . . H215 H 0.566(3) 0.847(3) 0.340(2) 0.058 Uiso 1 1 d . . . C216 C 0.4230(2) 0.65433(19) 0.27765(17) 0.0402(4) Uani 1 1 d . . . H216 H 0.352(3) 0.678(3) 0.260(2) 0.048 Uiso 1 1 d . . . C221 C 0.11423(16) 0.46522(16) 0.20593(13) 0.0288(3) Uani 1 1 d . . . C222 C 0.0968(2) 0.5209(2) 0.13910(16) 0.0393(4) Uani 1 1 d . . . H222 H 0.147(3) 0.514(3) 0.088(2) 0.047 Uiso 1 1 d . . . C223 C 0.0092(2) 0.5851(2) 0.14956(17) 0.0435(4) Uani 1 1 d . . . H223 H -0.003(3) 0.620(3) 0.104(2) 0.052 Uiso 1 1 d . . . C224 C -0.0619(2) 0.5930(2) 0.22575(18) 0.0429(4) Uani 1 1 d . . . H224 H -0.124(3) 0.637(3) 0.230(2) 0.051 Uiso 1 1 d . . . C225 C -0.0454(2) 0.5381(2) 0.29254(18) 0.0426(4) Uani 1 1 d . . . H225 H -0.093(3) 0.543(3) 0.347(2) 0.051 Uiso 1 1 d . . . C226 C 0.04210(18) 0.47344(19) 0.28268(15) 0.0340(3) Uani 1 1 d . . . H226 H 0.051(2) 0.433(2) 0.3252(19) 0.041 Uiso 1 1 d . . . C231 C 0.22251(18) 0.30201(18) 0.05841(14) 0.0333(3) Uani 1 1 d . . . C232 C 0.3249(3) 0.3431(3) 0.0139(2) 0.0688(9) Uani 1 1 d . . . H232 H 0.398(4) 0.411(4) 0.051(3) 0.083 Uiso 1 1 d . . . C233 C 0.3128(4) 0.2698(4) -0.0935(2) 0.0915(14) Uani 1 1 d . . . H233 H 0.380(4) 0.292(4) -0.121(3) 0.110 Uiso 1 1 d . . . C234 C 0.2007(3) 0.1557(4) -0.15597(19) 0.0682(8) Uani 1 1 d . . . H234 H 0.192(3) 0.105(4) -0.228(3) 0.082 Uiso 1 1 d . . . C235 C 0.0980(3) 0.1147(3) -0.11236(19) 0.0611(7) Uani 1 1 d . . . H235 H 0.019(3) 0.037(3) -0.155(3) 0.073 Uiso 1 1 d . . . C236 C 0.1081(2) 0.1877(3) -0.00568(17) 0.0494(5) Uani 1 1 d . . . H236 H 0.040(3) 0.153(3) 0.025(2) 0.059 Uiso 1 1 d . . . Cl1 Cl 0.06758(5) 0.26469(5) 0.40668(4) 0.04237(10) 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 0.02484(3) 0.02844(3) 0.02921(3) 0.01617(2) 0.00699(2) 0.00989(2) P1 0.02531(16) 0.02706(16) 0.02524(16) 0.01455(14) 0.00880(13) 0.01074(13) C111 0.0272(6) 0.0271(6) 0.0264(6) 0.0145(5) 0.0098(5) 0.0115(5) C112 0.0310(7) 0.0413(9) 0.0402(8) 0.0264(7) 0.0135(6) 0.0176(7) C113 0.0389(9) 0.0436(9) 0.0448(10) 0.0307(8) 0.0121(7) 0.0193(7) C114 0.0434(9) 0.0359(8) 0.0405(9) 0.0250(7) 0.0173(7) 0.0148(7) C115 0.0352(8) 0.0348(8) 0.0452(9) 0.0234(7) 0.0201(7) 0.0141(7) C116 0.0279(7) 0.0311(7) 0.0375(8) 0.0194(6) 0.0116(6) 0.0124(6) C121 0.0302(7) 0.0322(7) 0.0272(7) 0.0130(6) 0.0085(6) 0.0103(6) C122 0.0905(18) 0.0310(9) 0.0350(9) 0.0135(8) 0.0220(11) 0.0161(10) C123 0.113(2) 0.0318(10) 0.0477(13) 0.0084(9) 0.0276(15) 0.0191(13) C124 0.0809(18) 0.0512(13) 0.0327(10) 0.0078(9) 0.0196(11) 0.0197(12) C125 0.113(3) 0.0798(19) 0.0352(11) 0.0289(12) 0.0319(14) 0.0565(19) C126 0.0871(18) 0.0581(13) 0.0343(9) 0.0264(9) 0.0269(11) 0.0440(13) C131 0.0262(6) 0.0287(6) 0.0269(6) 0.0156(5) 0.0079(5) 0.0091(5) C132 0.0301(7) 0.0425(9) 0.0342(8) 0.0151(7) 0.0116(6) 0.0134(7) C133 0.0279(8) 0.0619(12) 0.0427(10) 0.0264(9) 0.0137(7) 0.0158(8) C134 0.0303(8) 0.0507(11) 0.0403(9) 0.0275(8) 0.0032(7) 0.0035(7) C135 0.0399(9) 0.0375(9) 0.0334(8) 0.0141(7) -0.0006(7) 0.0063(7) C136 0.0347(8) 0.0351(8) 0.0301(7) 0.0127(6) 0.0066(6) 0.0127(7) P2 0.02698(17) 0.03027(18) 0.02825(17) 0.01751(15) 0.00849(14) 0.01186(14) C211 0.0277(7) 0.0346(7) 0.0279(7) 0.0174(6) 0.0087(5) 0.0115(6) C212 0.0306(8) 0.0505(11) 0.0677(14) 0.0388(11) 0.0120(8) 0.0162(8) C213 0.0273(8) 0.0705(15) 0.0709(15) 0.0430(13) 0.0099(9) 0.0162(9) C214 0.0318(9) 0.0550(12) 0.0414(10) 0.0160(9) 0.0088(7) 0.0047(8) C215 0.0386(10) 0.0336(9) 0.0558(12) 0.0094(8) 0.0108(9) 0.0078(7) C216 0.0338(8) 0.0324(8) 0.0492(10) 0.0150(7) 0.0081(7) 0.0124(7) C221 0.0262(6) 0.0314(7) 0.0307(7) 0.0171(6) 0.0049(5) 0.0108(5) C222 0.0422(9) 0.0498(10) 0.0387(9) 0.0292(8) 0.0106(7) 0.0222(8) C223 0.0486(11) 0.0483(10) 0.0445(10) 0.0290(9) 0.0052(8) 0.0242(9) C224 0.0423(10) 0.0407(9) 0.0505(11) 0.0208(8) 0.0062(8) 0.0239(8) C225 0.0457(10) 0.0494(11) 0.0484(11) 0.0271(9) 0.0197(9) 0.0295(9) C226 0.0368(8) 0.0395(8) 0.0356(8) 0.0224(7) 0.0124(7) 0.0193(7) C231 0.0351(8) 0.0377(8) 0.0292(7) 0.0177(6) 0.0082(6) 0.0141(7) C232 0.0572(14) 0.0716(17) 0.0383(11) 0.0108(11) 0.0217(10) -0.0041(12) C233 0.0733(19) 0.111(3) 0.0397(13) 0.0129(15) 0.0297(13) 0.0027(18) C234 0.0710(17) 0.086(2) 0.0295(10) 0.0133(11) 0.0124(10) 0.0271(15) C235 0.0582(14) 0.0630(15) 0.0358(10) 0.0128(10) -0.0032(10) 0.0103(12) C236 0.0415(10) 0.0570(13) 0.0345(9) 0.0181(9) 0.0048(8) 0.0070(9) Cl1 0.0464(2) 0.0498(2) 0.0568(3) 0.0369(2) 0.0338(2) 0.0284(2) _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 P2 2.3115(4) . ? Au1 P1 2.3242(4) . ? Au1 Cl1 2.5415(4) . ? Au1 Au1 7.4505(2) 2 ? P1 C111 1.8117(15) . ? P1 C131 1.8131(16) . ? P1 C121 1.8180(17) . ? C111 C116 1.390(2) . ? C111 C112 1.391(2) . ? C112 C113 1.388(2) . ? C112 H112 0.97(2) . ? C113 C114 1.383(3) . ? C113 H113 0.93(3) . ? C114 C115 1.378(3) . ? C114 H114 0.94(3) . ? C115 C116 1.392(2) . ? C115 H115 0.98(2) . ? C116 H116 0.92(2) . ? C121 C126 1.382(3) . ? C121 C122 1.382(3) . ? C122 C123 1.395(3) . ? C122 H122 0.95(3) . ? C123 C124 1.359(4) . ? C123 H123 0.97(4) . ? C124 C125 1.365(4) . ? C124 H124 0.92(3) . ? C125 C126 1.390(3) . ? C125 H125 0.92(4) . ? C126 H126 0.93(3) . ? C131 C132 1.391(2) . ? C131 C136 1.392(2) . ? C132 C133 1.389(3) . ? C132 H132 0.96(3) . ? C133 C134 1.378(3) . ? C133 H133 0.93(3) . ? C134 C135 1.382(3) . ? C134 H134 0.96(3) . ? C135 C136 1.386(3) . ? C135 H135 0.92(3) . ? C136 H136 0.98(2) . ? P2 C221 1.8142(17) . ? P2 C211 1.8175(17) . ? P2 C231 1.8201(18) . ? C211 C212 1.387(3) . ? C211 C216 1.390(3) . ? C212 C213 1.388(3) . ? C212 H212 0.90(3) . ? C213 C214 1.369(4) . ? C213 H213 0.96(3) . ? C214 C215 1.368(4) . ? C214 H214 0.92(3) . ? C215 C216 1.389(3) . ? C215 H215 0.97(3) . ? C216 H216 0.96(3) . ? C221 C222 1.388(2) . ? C221 C226 1.391(2) . ? C222 C223 1.387(3) . ? C222 H222 0.94(3) . ? C223 C224 1.378(3) . ? C223 H223 0.92(3) . ? C224 C225 1.378(3) . ? C224 H224 0.97(3) . ? C225 C226 1.391(3) . ? C225 H225 0.96(3) . ? C226 H226 0.93(3) . ? C231 C232 1.375(3) . ? C231 C236 1.380(3) . ? C232 C233 1.391(4) . ? C232 H232 0.85(4) . ? C233 C234 1.361(4) . ? C233 H233 0.88(4) . ? C234 C235 1.368(4) . ? C234 H234 0.93(4) . ? C235 C236 1.386(3) . ? C235 H235 0.94(3) . ? C236 H236 0.95(3) . ? 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 P2 Au1 P1 136.534(14) . . ? P2 Au1 Cl1 114.244(15) . . ? P1 Au1 Cl1 108.847(14) . . ? P2 Au1 Au1 79.274(11) . 2 ? P1 Au1 Au1 90.972(10) . 2 ? Cl1 Au1 Au1 110.798(13) . 2 ? C111 P1 C131 104.12(7) . . ? C111 P1 C121 105.98(7) . . ? C131 P1 C121 104.39(7) . . ? C111 P1 Au1 119.57(5) . . ? C131 P1 Au1 108.32(5) . . ? C121 P1 Au1 113.12(6) . . ? C116 C111 C112 119.17(14) . . ? C116 C111 P1 119.38(12) . . ? C112 C111 P1 121.44(12) . . ? C113 C112 C111 120.45(16) . . ? C113 C112 H112 119.9(15) . . ? C111 C112 H112 119.6(15) . . ? C114 C113 C112 119.90(17) . . ? C114 C113 H113 119.5(16) . . ? C112 C113 H113 120.6(16) . . ? C115 C114 C113 120.15(16) . . ? C115 C114 H114 120.2(16) . . ? C113 C114 H114 119.7(16) . . ? C114 C115 C116 120.18(16) . . ? C114 C115 H115 119.8(15) . . ? C116 C115 H115 120.1(15) . . ? C111 C116 C115 120.14(16) . . ? C111 C116 H116 123.0(14) . . ? C115 C116 H116 116.7(14) . . ? C126 C121 C122 118.28(18) . . ? C126 C121 P1 118.20(15) . . ? C122 C121 P1 123.49(14) . . ? C121 C122 C123 120.4(2) . . ? C121 C122 H122 119.6(19) . . ? C123 C122 H122 120.0(19) . . ? C124 C123 C122 120.6(2) . . ? C124 C123 H123 121(2) . . ? C122 C123 H123 118(2) . . ? C123 C124 C125 119.7(2) . . ? C123 C124 H124 121(2) . . ? C125 C124 H124 119(2) . . ? C124 C125 C126 120.5(2) . . ? C124 C125 H125 122(2) . . ? C126 C125 H125 118(2) . . ? C121 C126 C125 120.6(2) . . ? C121 C126 H126 119.2(19) . . ? C125 C126 H126 120.0(19) . . ? C132 C131 C136 119.32(15) . . ? C132 C131 P1 123.25(13) . . ? C136 C131 P1 117.42(12) . . ? C133 C132 C131 120.09(18) . . ? C133 C132 H132 120.8(15) . . ? C131 C132 H132 119.1(15) . . ? C134 C133 C132 120.12(19) . . ? C134 C133 H133 115.9(17) . . ? C132 C133 H133 123.9(17) . . ? C133 C134 C135 120.20(18) . . ? C133 C134 H134 119.2(16) . . ? C135 C134 H134 120.6(16) . . ? C134 C135 C136 120.01(18) . . ? C134 C135 H135 122.7(17) . . ? C136 C135 H135 117.2(17) . . ? C135 C136 C131 120.25(17) . . ? C135 C136 H136 119.5(15) . . ? C131 C136 H136 120.3(15) . . ? C221 P2 C211 105.74(8) . . ? C221 P2 C231 104.28(8) . . ? C211 P2 C231 105.51(8) . . ? C221 P2 Au1 119.54(5) . . ? C211 P2 Au1 109.33(5) . . ? C231 P2 Au1 111.43(6) . . ? C212 C211 C216 118.18(17) . . ? C212 C211 P2 118.50(14) . . ? C216 C211 P2 123.22(13) . . ? C211 C212 C213 120.7(2) . . ? C211 C212 H212 121.8(18) . . ? C213 C212 H212 117.5(18) . . ? C214 C213 C212 120.3(2) . . ? C214 C213 H213 119.6(18) . . ? C212 C213 H213 120.1(18) . . ? C215 C214 C213 119.9(2) . . ? C215 C214 H214 121.7(19) . . ? C213 C214 H214 118.4(19) . . ? C214 C215 C216 120.4(2) . . ? C214 C215 H215 120.5(17) . . ? C216 C215 H215 119.0(17) . . ? C215 C216 C211 120.51(19) . . ? C215 C216 H216 117.9(16) . . ? C211 C216 H216 121.6(16) . . ? C222 C221 C226 119.35(16) . . ? C222 C221 P2 122.00(14) . . ? C226 C221 P2 118.62(12) . . ? C223 C222 C221 120.20(18) . . ? C223 C222 H222 122.1(16) . . ? C221 C222 H222 117.7(16) . . ? C224 C223 C222 120.17(18) . . ? C224 C223 H223 120.3(17) . . ? C222 C223 H223 119.5(17) . . ? C225 C224 C223 120.14(18) . . ? C225 C224 H224 121.3(16) . . ? C223 C224 H224 118.6(16) . . ? C224 C225 C226 120.15(19) . . ? C224 C225 H225 121.9(16) . . ? C226 C225 H225 117.9(16) . . ? C225 C226 C221 119.98(17) . . ? C225 C226 H226 120.7(15) . . ? C221 C226 H226 119.3(15) . . ? C232 C231 C236 118.68(19) . . ? C232 C231 P2 123.43(16) . . ? C236 C231 P2 117.83(15) . . ? C231 C232 C233 120.2(2) . . ? C231 C232 H232 121(2) . . ? C233 C232 H232 118(2) . . ? C234 C233 C232 120.8(3) . . ? C234 C233 H233 119(3) . . ? C232 C233 H233 120(3) . . ? C233 C234 C235 119.2(2) . . ? C233 C234 H234 121(2) . . ? C235 C234 H234 119(2) . . ? C234 C235 C236 120.5(2) . . ? C234 C235 H235 121(2) . . ? C236 C235 H235 119(2) . . ? C231 C236 C235 120.5(2) . . ? C231 C236 H236 119.6(18) . . ? C235 C236 H236 119.5(18) . . ? 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 P2 Au1 P1 C111 179.42(6) . . . . ? Cl1 Au1 P1 C111 7.19(6) . . . . ? Au1 Au1 P1 C111 -105.21(6) 2 . . . ? P2 Au1 P1 C131 60.52(6) . . . . ? Cl1 Au1 P1 C131 -111.71(5) . . . . ? Au1 Au1 P1 C131 135.89(5) 2 . . . ? P2 Au1 P1 C121 -54.68(6) . . . . ? Cl1 Au1 P1 C121 133.08(6) . . . . ? Au1 Au1 P1 C121 20.68(6) 2 . . . ? C131 P1 C111 C116 146.42(13) . . . . ? C121 P1 C111 C116 -103.79(14) . . . . ? Au1 P1 C111 C116 25.40(15) . . . . ? C131 P1 C111 C112 -32.98(16) . . . . ? C121 P1 C111 C112 76.81(15) . . . . ? Au1 P1 C111 C112 -153.99(12) . . . . ? C116 C111 C112 C113 1.1(3) . . . . ? P1 C111 C112 C113 -179.54(15) . . . . ? C111 C112 C113 C114 -0.9(3) . . . . ? C112 C113 C114 C115 0.3(3) . . . . ? C113 C114 C115 C116 0.1(3) . . . . ? C112 C111 C116 C115 -0.7(3) . . . . ? P1 C111 C116 C115 179.88(14) . . . . ? C114 C115 C116 C111 0.2(3) . . . . ? C111 P1 C121 C126 164.41(17) . . . . ? C131 P1 C121 C126 -85.99(18) . . . . ? Au1 P1 C121 C126 31.54(19) . . . . ? C111 P1 C121 C122 -17.7(2) . . . . ? C131 P1 C121 C122 91.9(2) . . . . ? Au1 P1 C121 C122 -150.58(18) . . . . ? C126 C121 C122 C123 1.1(4) . . . . ? P1 C121 C122 C123 -176.8(2) . . . . ? C121 C122 C123 C124 -1.0(5) . . . . ? C122 C123 C124 C125 1.1(5) . . . . ? C123 C124 C125 C126 -1.2(5) . . . . ? C122 C121 C126 C125 -1.2(4) . . . . ? P1 C121 C126 C125 176.8(2) . . . . ? C124 C125 C126 C121 1.3(5) . . . . ? C111 P1 C131 C132 100.51(15) . . . . ? C121 P1 C131 C132 -10.44(17) . . . . ? Au1 P1 C131 C132 -131.23(14) . . . . ? C111 P1 C131 C136 -80.66(14) . . . . ? C121 P1 C131 C136 168.39(13) . . . . ? Au1 P1 C131 C136 47.60(14) . . . . ? C136 C131 C132 C133 -0.4(3) . . . . ? P1 C131 C132 C133 178.40(16) . . . . ? C131 C132 C133 C134 -0.3(3) . . . . ? C132 C133 C134 C135 0.7(3) . . . . ? C133 C134 C135 C136 -0.3(3) . . . . ? C134 C135 C136 C131 -0.4(3) . . . . ? C132 C131 C136 C135 0.7(3) . . . . ? P1 C131 C136 C135 -178.14(15) . . . . ? P1 Au1 P2 C221 170.74(6) . . . . ? Cl1 Au1 P2 C221 -17.32(7) . . . . ? Au1 Au1 P2 C221 90.80(6) 2 . . . ? P1 Au1 P2 C211 -67.30(6) . . . . ? Cl1 Au1 P2 C211 104.64(6) . . . . ? Au1 Au1 P2 C211 -147.24(6) 2 . . . ? P1 Au1 P2 C231 48.93(7) . . . . ? Cl1 Au1 P2 C231 -139.13(6) . . . . ? Au1 Au1 P2 C231 -31.00(6) 2 . . . ? C221 P2 C211 C212 161.89(16) . . . . ? C231 P2 C211 C212 -87.98(17) . . . . ? Au1 P2 C211 C212 31.97(17) . . . . ? C221 P2 C211 C216 -14.46(17) . . . . ? C231 P2 C211 C216 95.67(17) . . . . ? Au1 P2 C211 C216 -144.38(15) . . . . ? C216 C211 C212 C213 0.2(3) . . . . ? P2 C211 C212 C213 -176.29(19) . . . . ? C211 C212 C213 C214 -0.5(4) . . . . ? C212 C213 C214 C215 0.0(4) . . . . ? C213 C214 C215 C216 0.9(4) . . . . ? C214 C215 C216 C211 -1.2(4) . . . . ? C212 C211 C216 C215 0.6(3) . . . . ? P2 C211 C216 C215 176.96(17) . . . . ? C211 P2 C221 C222 74.41(16) . . . . ? C231 P2 C221 C222 -36.59(17) . . . . ? Au1 P2 C221 C222 -161.87(13) . . . . ? C211 P2 C221 C226 -103.62(14) . . . . ? C231 P2 C221 C226 145.38(14) . . . . ? Au1 P2 C221 C226 20.10(16) . . . . ? C226 C221 C222 C223 0.6(3) . . . . ? P2 C221 C222 C223 -177.45(16) . . . . ? C221 C222 C223 C224 -0.6(3) . . . . ? C222 C223 C224 C225 0.6(3) . . . . ? C223 C224 C225 C226 -0.6(3) . . . . ? C224 C225 C226 C221 0.7(3) . . . . ? C222 C221 C226 C225 -0.6(3) . . . . ? P2 C221 C226 C225 177.47(16) . . . . ? C221 P2 C231 C232 110.3(2) . . . . ? C211 P2 C231 C232 -0.8(3) . . . . ? Au1 P2 C231 C232 -119.4(2) . . . . ? C221 P2 C231 C236 -72.53(19) . . . . ? C211 P2 C231 C236 176.30(17) . . . . ? Au1 P2 C231 C236 57.75(19) . . . . ? C236 C231 C232 C233 -0.4(5) . . . . ? P2 C231 C232 C233 176.7(3) . . . . ? C231 C232 C233 C234 -0.8(7) . . . . ? C232 C233 C234 C235 1.2(7) . . . . ? C233 C234 C235 C236 -0.4(6) . . . . ? C232 C231 C236 C235 1.2(4) . . . . ? P2 C231 C236 C235 -176.1(2) . . . . ? C234 C235 C236 C231 -0.8(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C114 H114 Cl1 0.94(3) 2.80(3) 3.5717(18) 140(2) 2_556 C116 H116 Cl1 0.92(2) 2.80(2) 3.5358(17) 137.4(18) . C226 H226 Cl1 0.93(3) 2.72(3) 3.6268(18) 167(2) . _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 32.39 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.279 _refine_diff_density_min -0.744 _refine_diff_density_rms 0.068 #==END