# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2009 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Helgard G. Raubenheimer' 'Stephanie Cronje' 'William F. Gabrielli' 'Jean M McKenzie' 'Stefan D. Nogai' _publ_contact_author_name 'Helgard G Raubenheimer' _publ_contact_author_email HGR@SUN.AC.ZA _publ_section_title ; Tetrazolyl and tetrazolylidene complexes of gold: a synthetic and structural study ; # Attachment 'B907022B.CIF' # 1. SUBMISSION DETAILS data_compound_3 _database_code_depnum_ccdc_archive 'CCDC 734732' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H20 Au N8, C F3 O3 S' _chemical_formula_sum 'C19 H20 Au F3 N8 O3 S' _chemical_formula_weight 694.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 11.8120(15) _cell_length_b 22.452(3) _cell_length_c 8.8916(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2358.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6209 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 28.35 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.956 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 6.390 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3181 _exptl_absorpt_correction_T_max 0.5280 _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12896 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0583 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 26.72 _reflns_number_total 4842 _reflns_number_gt 4153 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0355P)^2^+3.4573P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.037(11) _refine_ls_number_reflns 4842 _refine_ls_number_parameters 318 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0890 _refine_ls_wR_factor_gt 0.0854 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.000 _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 0.269780(19) 0.473274(11) 0.31034(6) 0.01936(9) Uani 1 1 d . . . S1 S 0.33899(18) 0.65697(10) 0.9272(2) 0.0224(4) Uani 1 1 d . . . F1 F 0.4327(7) 0.7588(3) 0.8658(9) 0.073(2) Uani 1 1 d . . . F2 F 0.2938(7) 0.7345(4) 0.7197(8) 0.063(2) Uani 1 1 d . . . F3 F 0.2631(7) 0.7667(4) 0.9466(9) 0.073(2) Uani 1 1 d . . . O1 O 0.4218(5) 0.6311(2) 0.8316(8) 0.0237(14) Uani 1 1 d . . . O2 O 0.3717(6) 0.6630(3) 1.0797(7) 0.0330(15) Uani 1 1 d . . . O3 O 0.2269(6) 0.6358(4) 0.9049(9) 0.049(2) Uani 1 1 d . . . C1 C 0.3373(11) 0.7352(6) 0.8641(13) 0.046(3) Uani 1 1 d . . . C11 C 0.1443(6) 0.4951(3) 0.4572(8) 0.0141(16) Uani 1 1 d . . . N11 N 0.1229(6) 0.5440(3) 0.5333(9) 0.0235(17) Uani 1 1 d . . . N12 N 0.0302(7) 0.5386(3) 0.6203(9) 0.0295(19) Uani 1 1 d . . . N13 N -0.0099(6) 0.4858(3) 0.5992(9) 0.0255(17) Uani 1 1 d . . . N14 N 0.0595(6) 0.4580(3) 0.4995(8) 0.0190(15) Uani 1 1 d . . . C12 C 0.1861(7) 0.6008(4) 0.5356(11) 0.028(2) Uani 1 1 d . . . H12A H 0.2606 0.5951 0.4864 0.034 Uiso 1 1 calc R . . H12B H 0.1999 0.6127 0.6412 0.034 Uiso 1 1 calc R . . C13 C 0.1223(7) 0.6496(4) 0.4560(10) 0.0231(19) Uani 1 1 d . . . C14 C 0.0433(8) 0.6838(4) 0.5311(11) 0.031(2) Uani 1 1 d . . . H14 H 0.0299 0.6774 0.6353 0.037 Uiso 1 1 calc R . . C15 C -0.0155(8) 0.7268(4) 0.4556(13) 0.037(3) Uani 1 1 d . . . H15 H -0.0716 0.7492 0.5071 0.044 Uiso 1 1 calc R . . C16 C 0.0053(8) 0.7382(4) 0.305(2) 0.043(2) Uani 1 1 d . . . H16 H -0.0364 0.7681 0.2533 0.052 Uiso 1 1 calc R . . C17 C 0.0853(12) 0.7066(6) 0.2325(13) 0.053(3) Uani 1 1 d . . . H17 H 0.1024 0.7149 0.1302 0.064 Uiso 1 1 calc R . . C18 C 0.1430(7) 0.6613(4) 0.3089(18) 0.040(2) Uani 1 1 d . . . H18 H 0.1979 0.6384 0.2567 0.048 Uiso 1 1 calc R . . C19 C 0.0383(7) 0.3967(4) 0.4553(10) 0.025(2) Uani 1 1 d . . . H19A H 0.0755 0.3887 0.3588 0.038 Uiso 1 1 calc R . . H19B H -0.0434 0.3903 0.4450 0.038 Uiso 1 1 calc R . . H19C H 0.0685 0.3698 0.5321 0.038 Uiso 1 1 calc R . . C21 C 0.3908(6) 0.4479(4) 0.1666(8) 0.0152(17) Uani 1 1 d . . . N21 N 0.4754(6) 0.4796(3) 0.1042(8) 0.0192(15) Uani 1 1 d . . . N22 N 0.5395(6) 0.4449(4) 0.0080(9) 0.0213(18) Uani 1 1 d . . . N23 N 0.4971(6) 0.3925(3) 0.0074(8) 0.0216(16) Uani 1 1 d . . . N24 N 0.4072(5) 0.3942(3) 0.1037(8) 0.0186(15) Uani 1 1 d . . . C22 C 0.5027(8) 0.5428(4) 0.1148(12) 0.022(2) Uani 1 1 d . . . H22A H 0.4415 0.5632 0.1708 0.026 Uiso 1 1 calc R . . H22B H 0.5046 0.5598 0.0121 0.026 Uiso 1 1 calc R . . C23 C 0.6143(7) 0.5559(4) 0.1913(9) 0.0192(17) Uani 1 1 d . . . C24 C 0.6570(7) 0.6137(4) 0.1766(10) 0.026(2) Uani 1 1 d . . . H24 H 0.6173 0.6423 0.1179 0.031 Uiso 1 1 calc R . . C25 C 0.7570(7) 0.6293(5) 0.2476(11) 0.030(2) Uani 1 1 d . . . H25 H 0.7862 0.6686 0.2373 0.036 Uiso 1 1 calc R . . C26 C 0.8145(7) 0.5877(4) 0.3339(14) 0.032(3) Uani 1 1 d . . . H26 H 0.8819 0.5986 0.3852 0.038 Uiso 1 1 calc R . . C27 C 0.7730(7) 0.5299(4) 0.3449(10) 0.030(3) Uani 1 1 d . . . H27 H 0.8145 0.5010 0.3999 0.036 Uiso 1 1 calc R . . C28 C 0.6735(7) 0.5142(4) 0.2777(7) 0.017(2) Uani 1 1 d . . . H28 H 0.6445 0.4750 0.2896 0.021 Uiso 1 1 calc R . . C29 C 0.3441(7) 0.3394(4) 0.1340(11) 0.028(2) Uani 1 1 d . . . H29A H 0.3778 0.3189 0.2203 0.042 Uiso 1 1 calc R . . H29B H 0.3473 0.3134 0.0455 0.042 Uiso 1 1 calc R . . H29C H 0.2651 0.3492 0.1564 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01699(13) 0.01647(14) 0.02460(14) 0.0008(3) -0.0020(3) 0.00001(10) S1 0.0258(11) 0.0173(12) 0.0242(11) -0.0038(9) -0.0001(8) 0.0014(8) F1 0.096(5) 0.031(4) 0.093(7) -0.002(3) 0.026(4) -0.024(4) F2 0.088(7) 0.064(6) 0.037(4) 0.014(4) -0.004(4) 0.040(5) F3 0.115(7) 0.042(5) 0.061(5) 0.001(4) 0.026(4) 0.046(4) O1 0.034(3) 0.022(3) 0.015(4) 0.001(3) 0.002(3) 0.005(2) O2 0.040(4) 0.030(4) 0.030(4) -0.003(3) -0.005(3) 0.011(3) O3 0.037(4) 0.055(6) 0.056(5) -0.023(4) 0.007(4) -0.009(4) C1 0.051(7) 0.047(8) 0.040(6) 0.012(5) 0.029(5) 0.023(6) C11 0.013(4) 0.014(4) 0.015(4) -0.003(3) -0.006(3) 0.007(3) N11 0.017(4) 0.015(4) 0.039(5) 0.001(3) -0.009(3) 0.005(3) N12 0.025(5) 0.028(5) 0.035(5) -0.007(4) -0.006(3) 0.014(3) N13 0.023(4) 0.018(5) 0.035(5) 0.002(3) 0.003(3) 0.005(3) N14 0.027(4) 0.012(4) 0.018(4) -0.001(3) 0.000(3) 0.004(3) C12 0.022(4) 0.016(5) 0.046(6) -0.012(4) -0.008(4) 0.005(4) C13 0.025(4) 0.013(5) 0.032(5) -0.003(4) -0.001(3) -0.008(3) C14 0.041(6) 0.026(6) 0.027(5) 0.000(4) 0.007(4) 0.000(4) C15 0.028(5) 0.013(5) 0.070(8) 0.004(5) -0.001(5) 0.005(4) C16 0.051(5) 0.027(5) 0.052(6) 0.013(9) -0.012(9) -0.015(4) C17 0.082(9) 0.049(8) 0.028(6) 0.005(5) 0.002(6) -0.021(7) C18 0.050(5) 0.037(5) 0.033(5) -0.015(9) 0.005(9) -0.007(4) C19 0.025(5) 0.018(5) 0.033(5) 0.003(4) 0.002(4) -0.001(3) C21 0.007(4) 0.029(5) 0.009(4) -0.002(3) 0.004(3) 0.001(3) N21 0.026(4) 0.011(4) 0.021(4) 0.001(3) 0.000(3) 0.000(3) N22 0.016(4) 0.027(5) 0.021(4) -0.001(3) -0.003(3) 0.004(3) N23 0.020(4) 0.023(4) 0.022(4) -0.002(3) -0.004(3) 0.001(3) N24 0.016(3) 0.020(4) 0.020(4) -0.001(3) -0.005(3) -0.002(3) C22 0.022(5) 0.005(5) 0.038(6) 0.005(4) -0.001(4) 0.002(4) C23 0.019(4) 0.016(5) 0.022(4) 0.000(3) 0.004(3) 0.000(3) C24 0.024(5) 0.025(5) 0.030(5) 0.002(4) 0.006(4) 0.002(4) C25 0.024(5) 0.027(6) 0.039(5) -0.005(4) 0.008(4) -0.012(4) C26 0.019(4) 0.043(6) 0.032(8) -0.008(5) -0.004(4) -0.005(4) C27 0.027(4) 0.031(5) 0.031(8) -0.005(4) -0.002(3) 0.007(4) C28 0.022(4) 0.016(4) 0.014(6) -0.005(3) 0.002(3) -0.002(3) C29 0.024(4) 0.021(5) 0.038(5) 0.006(4) 0.002(4) -0.006(4) _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 C21 2.001(7) . ? Au1 C11 2.035(7) . ? S1 O2 1.416(7) . ? S1 O1 1.420(6) . ? S1 O3 1.420(7) . ? S1 C1 1.844(13) . ? F1 C1 1.245(16) . ? F2 C1 1.383(14) . ? F3 C1 1.345(12) . ? C11 N11 1.314(10) . ? C11 N14 1.356(11) . ? N11 N12 1.347(11) . ? N11 C12 1.477(11) . ? N12 N13 1.290(11) . ? N13 N14 1.359(11) . ? N14 C19 1.453(11) . ? C12 C13 1.507(12) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C18 1.356(18) . ? C13 C14 1.381(13) . ? C14 C15 1.366(13) . ? C14 H14 0.9500 . ? C15 C16 1.39(2) . ? C15 H15 0.9500 . ? C16 C17 1.346(18) . ? C16 H16 0.9500 . ? C17 C18 1.399(17) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C21 N24 1.342(10) . ? C21 N21 1.347(10) . ? N21 N22 1.383(10) . ? N21 C22 1.458(11) . ? N22 N23 1.280(10) . ? N23 N24 1.365(10) . ? N24 C29 1.463(11) . ? C22 C23 1.513(12) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C28 1.398(11) . ? C23 C24 1.399(12) . ? C24 C25 1.385(12) . ? C24 H24 0.9500 . ? C25 C26 1.387(14) . ? C25 H25 0.9500 . ? C26 C27 1.390(13) . ? C26 H26 0.9500 . ? C27 C28 1.365(12) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C21 Au1 C11 177.3(3) . . ? O2 S1 O1 115.1(4) . . ? O2 S1 O3 114.8(5) . . ? O1 S1 O3 115.0(4) . . ? O2 S1 C1 101.7(5) . . ? O1 S1 C1 102.4(4) . . ? O3 S1 C1 105.4(6) . . ? F1 C1 F3 111.0(12) . . ? F1 C1 F2 110.7(9) . . ? F3 C1 F2 105.7(11) . . ? F1 C1 S1 113.1(9) . . ? F3 C1 S1 110.0(8) . . ? F2 C1 S1 106.0(10) . . ? N11 C11 N14 103.2(7) . . ? N11 C11 Au1 132.2(6) . . ? N14 C11 Au1 124.6(6) . . ? C11 N11 N12 112.1(7) . . ? C11 N11 C12 129.1(8) . . ? N12 N11 C12 118.8(7) . . ? N13 N12 N11 107.4(7) . . ? N12 N13 N14 107.2(7) . . ? C11 N14 N13 110.2(7) . . ? C11 N14 C19 129.3(7) . . ? N13 N14 C19 120.5(7) . . ? N11 C12 C13 111.6(7) . . ? N11 C12 H12A 109.3 . . ? C13 C12 H12A 109.3 . . ? N11 C12 H12B 109.3 . . ? C13 C12 H12B 109.3 . . ? H12A C12 H12B 108.0 . . ? C18 C13 C14 118.7(9) . . ? C18 C13 C12 120.3(8) . . ? C14 C13 C12 121.0(8) . . ? C15 C14 C13 119.9(9) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C16 121.1(10) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C17 C16 C15 119.3(11) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C16 C17 C18 119.5(12) . . ? C16 C17 H17 120.3 . . ? C18 C17 H17 120.3 . . ? C13 C18 C17 121.5(10) . . ? C13 C18 H18 119.2 . . ? C17 C18 H18 119.2 . . ? N14 C19 H19A 109.5 . . ? N14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N24 C21 N21 101.4(6) . . ? N24 C21 Au1 128.7(6) . . ? N21 C21 Au1 129.9(6) . . ? C21 N21 N22 111.2(7) . . ? C21 N21 C22 130.8(8) . . ? N22 N21 C22 117.9(8) . . ? N23 N22 N21 107.9(7) . . ? N22 N23 N24 106.0(7) . . ? C21 N24 N23 113.5(6) . . ? C21 N24 C29 127.2(7) . . ? N23 N24 C29 119.2(7) . . ? N21 C22 C23 114.3(7) . . ? N21 C22 H22A 108.7 . . ? C23 C22 H22A 108.7 . . ? N21 C22 H22B 108.7 . . ? C23 C22 H22B 108.7 . . ? H22A C22 H22B 107.6 . . ? C28 C23 C24 119.5(8) . . ? C28 C23 C22 123.6(7) . . ? C24 C23 C22 116.9(8) . . ? C25 C24 C23 120.0(9) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 120.0(9) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C27 119.7(9) . . ? C25 C26 H26 120.2 . . ? C27 C26 H26 120.2 . . ? C28 C27 C26 121.0(8) . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C27 C28 C23 119.8(8) . . ? C27 C28 H28 120.1 . . ? C23 C28 H28 120.1 . . ? N24 C29 H29A 109.5 . . ? N24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? 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 O2 S1 C1 F1 65.1(9) . . . . ? O1 S1 C1 F1 -54.2(9) . . . . ? O3 S1 C1 F1 -174.7(8) . . . . ? O2 S1 C1 F3 -59.7(11) . . . . ? O1 S1 C1 F3 -179.0(9) . . . . ? O3 S1 C1 F3 60.5(11) . . . . ? O2 S1 C1 F2 -173.5(7) . . . . ? O1 S1 C1 F2 67.2(8) . . . . ? O3 S1 C1 F2 -53.4(8) . . . . ? N14 C11 N11 N12 0.4(9) . . . . ? Au1 C11 N11 N12 -179.2(6) . . . . ? N14 C11 N11 C12 179.6(8) . . . . ? Au1 C11 N11 C12 0.0(13) . . . . ? C11 N11 N12 N13 -0.7(10) . . . . ? C12 N11 N12 N13 180.0(7) . . . . ? N11 N12 N13 N14 0.7(9) . . . . ? N11 C11 N14 N13 0.0(9) . . . . ? Au1 C11 N14 N13 179.6(5) . . . . ? N11 C11 N14 C19 -178.8(8) . . . . ? Au1 C11 N14 C19 0.8(12) . . . . ? N12 N13 N14 C11 -0.5(9) . . . . ? N12 N13 N14 C19 178.5(8) . . . . ? C11 N11 C12 C13 108.6(9) . . . . ? N12 N11 C12 C13 -72.3(10) . . . . ? N11 C12 C13 C18 -94.3(10) . . . . ? N11 C12 C13 C14 86.9(10) . . . . ? C18 C13 C14 C15 2.7(14) . . . . ? C12 C13 C14 C15 -178.4(9) . . . . ? C13 C14 C15 C16 -2.2(15) . . . . ? C14 C15 C16 C17 -0.4(16) . . . . ? C15 C16 C17 C18 2.3(17) . . . . ? C14 C13 C18 C17 -0.8(14) . . . . ? C12 C13 C18 C17 -179.7(9) . . . . ? C16 C17 C18 C13 -1.7(16) . . . . ? N24 C21 N21 N22 -0.3(9) . . . . ? Au1 C21 N21 N22 -178.8(6) . . . . ? N24 C21 N21 C22 175.0(8) . . . . ? Au1 C21 N21 C22 -3.5(13) . . . . ? C21 N21 N22 N23 0.5(9) . . . . ? C22 N21 N22 N23 -175.5(7) . . . . ? N21 N22 N23 N24 -0.4(8) . . . . ? N21 C21 N24 N23 0.1(9) . . . . ? Au1 C21 N24 N23 178.6(5) . . . . ? N21 C21 N24 C29 176.6(8) . . . . ? Au1 C21 N24 C29 -4.8(12) . . . . ? N22 N23 N24 C21 0.2(9) . . . . ? N22 N23 N24 C29 -176.7(7) . . . . ? C21 N21 C22 C23 115.4(10) . . . . ? N22 N21 C22 C23 -69.6(11) . . . . ? N21 C22 C23 C28 -15.3(13) . . . . ? N21 C22 C23 C24 166.6(8) . . . . ? C28 C23 C24 C25 -0.1(12) . . . . ? C22 C23 C24 C25 178.0(8) . . . . ? C23 C24 C25 C26 -0.3(13) . . . . ? C24 C25 C26 C27 1.9(15) . . . . ? C25 C26 C27 C28 -3.1(15) . . . . ? C26 C27 C28 C23 2.6(13) . . . . ? C24 C23 C28 C27 -1.0(12) . . . . ? C22 C23 C28 C27 -179.0(8) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.72 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.900 _refine_diff_density_min -1.222 _refine_diff_density_rms 0.188 #===END data_compound_4 _database_code_depnum_ccdc_archive 'CCDC 734733' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H24 Au N4 P, C H2 Cl2' _chemical_formula_sum 'C28 H26 Au Cl2 N4 P' _chemical_formula_weight 717.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.6440(8) _cell_length_b 12.7376(12) _cell_length_c 24.885(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.429(2) _cell_angle_gamma 90.00 _cell_volume 2731.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5647 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 26.76 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1400 _exptl_absorpt_coefficient_mu 5.664 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4182 _exptl_absorpt_correction_T_max 0.6012 _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20718 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_sigmaI/netI 0.0240 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 26.77 _reflns_number_total 5797 _reflns_number_gt 5333 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. The crystal lattice contains one molecule of metyhlene chloride which is disordered over two sites. Asplit atom model was used to take this into account. ; _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^)+(0.0223P)^2^+2.9786P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5797 _refine_ls_number_parameters 355 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0213 _refine_ls_wR_factor_ref 0.0498 _refine_ls_wR_factor_gt 0.0487 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 0.190712(11) 0.408859(8) 0.293607(4) 0.01709(4) Uani 1 1 d . . . Cl96 Cl -0.1190(4) 0.0904(3) 0.43278(13) 0.0922(12) Uani 0.50 1 d P A 2 Cl97 Cl -0.4194(3) 0.0249(2) 0.46072(10) 0.0556(5) Uani 0.50 1 d P A 2 Cl98 Cl -0.0805(3) 0.02696(15) 0.45557(11) 0.0496(6) Uani 0.50 1 d P B 1 Cl99 Cl -0.4050(3) 0.09015(18) 0.43605(10) 0.0486(5) Uani 0.50 1 d P B 1 P1 P 0.10451(8) 0.45318(6) 0.37478(3) 0.01822(14) Uani 1 1 d . . . N1 N 0.2617(3) 0.24538(18) 0.21417(9) 0.0188(5) Uani 1 1 d . . . N2 N 0.3076(3) 0.2256(2) 0.16406(9) 0.0248(5) Uani 1 1 d . . . N3 N 0.3325(3) 0.3167(2) 0.14343(10) 0.0263(5) Uani 1 1 d . . . N4 N 0.3049(3) 0.39544(19) 0.17903(10) 0.0243(5) Uani 1 1 d . . . C1 C 0.2600(3) 0.3500(2) 0.22351(11) 0.0188(5) Uani 1 1 d . . . C2 C 0.2240(3) 0.1620(2) 0.25039(11) 0.0204(6) Uani 1 1 d . . . C3 C 0.0684(3) 0.1458(2) 0.25933(11) 0.0232(6) Uani 1 1 d . . . C4 C 0.0369(4) 0.0657(2) 0.29548(13) 0.0306(7) Uani 1 1 d . . . H4 H -0.0674 0.0525 0.3029 0.037 Uiso 1 1 calc R . . C5 C 0.1545(4) 0.0056(3) 0.32050(13) 0.0350(8) Uani 1 1 d . . . H5 H 0.1304 -0.0486 0.3447 0.042 Uiso 1 1 calc R . . C6 C 0.3073(4) 0.0243(2) 0.31042(13) 0.0317(7) Uani 1 1 d . . . H6 H 0.3872 -0.0178 0.3277 0.038 Uiso 1 1 calc R . . C7 C 0.3460(4) 0.1038(2) 0.27530(12) 0.0246(6) Uani 1 1 d . . . C8 C 0.5118(4) 0.1265(3) 0.26524(14) 0.0316(7) Uani 1 1 d . . . H8A H 0.5261 0.1171 0.2269 0.047 Uiso 1 1 calc R . . H8B H 0.5803 0.0783 0.2865 0.047 Uiso 1 1 calc R . . H8C H 0.5371 0.1990 0.2758 0.047 Uiso 1 1 calc R . . C9 C -0.0607(3) 0.2103(2) 0.23256(13) 0.0280(7) Uani 1 1 d . . . H9A H -0.0714 0.2756 0.2528 0.042 Uiso 1 1 calc R . . H9B H -0.1579 0.1706 0.2318 0.042 Uiso 1 1 calc R . . H9C H -0.0371 0.2268 0.1956 0.042 Uiso 1 1 calc R . . C11 C 0.1973(3) 0.3713(2) 0.42754(11) 0.0210(6) Uani 1 1 d . . . C12 C 0.1955(3) 0.2629(2) 0.41872(12) 0.0259(6) Uani 1 1 d . . . H12 H 0.1513 0.2351 0.3856 0.031 Uiso 1 1 calc R . . C13 C 0.2588(4) 0.1961(3) 0.45862(13) 0.0329(7) Uani 1 1 d . . . H13 H 0.2569 0.1224 0.4529 0.039 Uiso 1 1 calc R . . C14 C 0.3248(4) 0.2366(3) 0.50679(13) 0.0361(8) Uani 1 1 d . . . H14 H 0.3671 0.1906 0.5342 0.043 Uiso 1 1 calc R . . C15 C 0.3291(4) 0.3435(3) 0.51498(12) 0.0343(8) Uani 1 1 d . . . H15 H 0.3763 0.3711 0.5477 0.041 Uiso 1 1 calc R . . C16 C 0.2648(3) 0.4112(3) 0.47562(12) 0.0273(7) Uani 1 1 d . . . H16 H 0.2671 0.4849 0.4816 0.033 Uiso 1 1 calc R . . C21 C -0.1010(3) 0.4250(2) 0.37719(12) 0.0202(6) Uani 1 1 d . . . C22 C -0.1985(3) 0.4343(2) 0.33037(12) 0.0223(6) Uani 1 1 d . . . H22 H -0.1580 0.4577 0.2980 0.027 Uiso 1 1 calc R . . C23 C -0.3551(4) 0.4094(2) 0.33071(14) 0.0287(7) Uani 1 1 d . . . H23 H -0.4218 0.4157 0.2987 0.034 Uiso 1 1 calc R . . C24 C -0.4129(3) 0.3753(2) 0.37806(14) 0.0294(7) Uani 1 1 d . . . H24 H -0.5196 0.3576 0.3783 0.035 Uiso 1 1 calc R . . C25 C -0.3173(4) 0.3666(3) 0.42487(13) 0.0290(7) Uani 1 1 d . . . H25 H -0.3587 0.3440 0.4572 0.035 Uiso 1 1 calc R . . C26 C -0.1605(4) 0.3909(2) 0.42489(12) 0.0253(6) Uani 1 1 d . . . H26 H -0.0943 0.3845 0.4570 0.030 Uiso 1 1 calc R . . C31 C 0.1376(3) 0.5877(2) 0.39620(11) 0.0199(6) Uani 1 1 d . . . C32 C 0.2824(3) 0.6327(2) 0.38899(12) 0.0244(6) Uani 1 1 d . . . H32 H 0.3597 0.5928 0.3731 0.029 Uiso 1 1 calc R . . C33 C 0.3133(4) 0.7355(2) 0.40501(12) 0.0272(6) Uani 1 1 d . . . H33 H 0.4115 0.7660 0.4001 0.033 Uiso 1 1 calc R . . C34 C 0.2001(4) 0.7935(2) 0.42819(12) 0.0280(7) Uani 1 1 d . . . H34 H 0.2217 0.8635 0.4397 0.034 Uiso 1 1 calc R . . C35 C 0.0558(4) 0.7501(2) 0.43469(13) 0.0290(7) Uani 1 1 d . . . H35 H -0.0217 0.7906 0.4501 0.035 Uiso 1 1 calc R . . C36 C 0.0243(3) 0.6468(2) 0.41854(12) 0.0252(6) Uani 1 1 d . . . H36 H -0.0747 0.6171 0.4229 0.030 Uiso 1 1 calc R . . C98 C -0.3139(16) 0.0777(7) 0.4107(4) 0.052(3) Uani 0.50 1 d P A 2 H98A H -0.3566 0.1474 0.4002 0.063 Uiso 0.50 1 calc PR A 2 H98B H -0.3239 0.0316 0.3786 0.063 Uiso 0.50 1 calc PR A 2 C99 C -0.2251(11) 0.0811(7) 0.4090(4) 0.038(2) Uani 0.50 1 d P B 1 H99A H -0.1921 0.1519 0.3982 0.046 Uiso 0.50 1 calc PR B 1 H99B H -0.2354 0.0366 0.3763 0.046 Uiso 0.50 1 calc PR B 1 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 0.01646(6) 0.01920(6) 0.01595(6) -0.00161(4) 0.00341(4) 0.00071(4) Cl96 0.067(2) 0.148(4) 0.0657(19) -0.047(2) 0.0282(16) -0.048(2) Cl97 0.0460(12) 0.0577(13) 0.0641(14) -0.0100(12) 0.0114(10) 0.0109(10) Cl98 0.0390(11) 0.0291(9) 0.0823(17) -0.0105(10) 0.0160(11) -0.0001(8) Cl99 0.0369(11) 0.0597(14) 0.0518(12) -0.0146(11) 0.0210(10) -0.0043(9) P1 0.0154(3) 0.0230(3) 0.0166(3) -0.0023(3) 0.0032(3) 0.0008(3) N1 0.0184(11) 0.0207(12) 0.0177(11) -0.0019(9) 0.0047(9) -0.0006(9) N2 0.0260(13) 0.0284(13) 0.0207(12) -0.0047(10) 0.0068(10) 0.0013(11) N3 0.0312(14) 0.0283(13) 0.0203(12) -0.0018(10) 0.0080(10) -0.0012(11) N4 0.0261(13) 0.0255(13) 0.0219(13) -0.0007(10) 0.0050(10) -0.0029(10) C1 0.0175(13) 0.0189(13) 0.0198(14) -0.0008(11) 0.0007(11) 0.0006(11) C2 0.0259(15) 0.0168(13) 0.0186(14) -0.0034(10) 0.0027(11) -0.0025(11) C3 0.0265(15) 0.0241(15) 0.0193(14) -0.0073(11) 0.0049(12) -0.0046(12) C4 0.0392(19) 0.0283(16) 0.0258(16) -0.0055(13) 0.0128(14) -0.0131(14) C5 0.054(2) 0.0262(16) 0.0249(16) 0.0052(13) 0.0066(15) -0.0094(15) C6 0.0399(19) 0.0238(15) 0.0299(17) 0.0026(13) -0.0063(14) -0.0001(14) C7 0.0298(16) 0.0188(14) 0.0249(15) -0.0042(11) 0.0006(13) 0.0002(12) C8 0.0257(16) 0.0273(16) 0.0408(19) -0.0007(14) -0.0035(14) 0.0023(13) C9 0.0212(15) 0.0313(17) 0.0314(16) -0.0084(13) 0.0017(12) -0.0026(13) C11 0.0143(13) 0.0329(15) 0.0162(13) -0.0001(11) 0.0042(11) 0.0039(12) C12 0.0218(15) 0.0294(16) 0.0268(15) 0.0025(12) 0.0027(12) -0.0006(12) C13 0.0267(16) 0.0341(18) 0.0381(19) 0.0095(14) 0.0043(14) 0.0011(14) C14 0.0229(16) 0.054(2) 0.0315(18) 0.0165(16) 0.0031(13) 0.0086(15) C15 0.0233(16) 0.060(2) 0.0196(15) -0.0021(15) 0.0018(12) 0.0078(15) C16 0.0203(15) 0.0399(18) 0.0222(15) -0.0039(13) 0.0051(12) 0.0055(13) C21 0.0149(13) 0.0204(14) 0.0256(15) -0.0042(11) 0.0042(11) 0.0022(11) C22 0.0201(14) 0.0201(14) 0.0265(15) 0.0028(11) 0.0013(12) 0.0019(11) C23 0.0219(15) 0.0288(16) 0.0346(18) -0.0009(13) -0.0020(13) 0.0008(13) C24 0.0162(14) 0.0268(15) 0.0461(19) -0.0030(14) 0.0068(13) -0.0010(12) C25 0.0259(16) 0.0312(16) 0.0316(17) -0.0033(13) 0.0132(13) -0.0037(13) C26 0.0236(15) 0.0281(15) 0.0247(15) -0.0049(12) 0.0057(12) -0.0012(12) C31 0.0194(14) 0.0249(14) 0.0155(13) -0.0021(11) 0.0022(11) -0.0003(11) C32 0.0191(14) 0.0293(15) 0.0251(15) -0.0035(12) 0.0036(12) 0.0008(12) C33 0.0253(15) 0.0301(16) 0.0257(15) -0.0021(13) -0.0004(12) -0.0080(13) C34 0.0353(17) 0.0243(15) 0.0244(15) -0.0040(12) 0.0019(13) -0.0049(13) C35 0.0310(17) 0.0259(16) 0.0317(17) -0.0048(12) 0.0123(13) 0.0023(13) C36 0.0251(15) 0.0265(15) 0.0250(15) -0.0022(12) 0.0084(12) -0.0026(12) C98 0.080(8) 0.025(4) 0.048(6) 0.001(3) -0.017(7) -0.006(6) C99 0.027(4) 0.039(4) 0.049(5) -0.016(3) 0.014(5) -0.011(4) _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 C1 2.031(3) . ? Au1 P1 2.2775(7) . ? Cl96 C98 1.738(13) . ? Cl97 C98 1.733(12) . ? Cl98 C99 1.776(10) . ? Cl99 C99 1.745(9) . ? P1 C31 1.811(3) . ? P1 C11 1.815(3) . ? P1 C21 1.817(3) . ? N1 C1 1.353(3) . ? N1 N2 1.361(3) . ? N1 C2 1.446(3) . ? N2 N3 1.294(3) . ? N3 N4 1.371(3) . ? N4 C1 1.333(4) . ? C2 C7 1.394(4) . ? C2 C3 1.396(4) . ? C3 C4 1.401(4) . ? C3 C9 1.499(4) . ? C4 C5 1.381(5) . ? C4 H4 0.9500 . ? C5 C6 1.384(5) . ? C5 H5 0.9500 . ? C6 C7 1.395(4) . ? C6 H6 0.9500 . ? C7 C8 1.502(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C11 C16 1.387(4) . ? C11 C12 1.398(4) . ? C12 C13 1.388(4) . ? C12 H12 0.9500 . ? C13 C14 1.387(5) . ? C13 H13 0.9500 . ? C14 C15 1.377(5) . ? C14 H14 0.9500 . ? C15 C16 1.388(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.389(4) . ? C21 C26 1.399(4) . ? C22 C23 1.391(4) . ? C22 H22 0.9500 . ? C23 C24 1.385(5) . ? C23 H23 0.9500 . ? C24 C25 1.380(5) . ? C24 H24 0.9500 . ? C25 C26 1.390(4) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C36 1.385(4) . ? C31 C32 1.401(4) . ? C32 C33 1.389(4) . ? C32 H32 0.9500 . ? C33 C34 1.386(4) . ? C33 H33 0.9500 . ? C34 C35 1.385(4) . ? C34 H34 0.9500 . ? C35 C36 1.396(4) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? 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 C1 Au1 P1 172.61(8) . . ? C31 P1 C11 106.26(14) . . ? C31 P1 C21 108.03(13) . . ? C11 P1 C21 103.96(13) . . ? C31 P1 Au1 116.14(9) . . ? C11 P1 Au1 110.03(9) . . ? C21 P1 Au1 111.58(10) . . ? C1 N1 N2 110.3(2) . . ? C1 N1 C2 127.6(2) . . ? N2 N1 C2 122.0(2) . . ? N3 N2 N1 105.5(2) . . ? N2 N3 N4 110.9(2) . . ? C1 N4 N3 107.2(2) . . ? N4 C1 N1 106.1(2) . . ? N4 C1 Au1 132.6(2) . . ? N1 C1 Au1 121.2(2) . . ? C7 C2 C3 123.7(3) . . ? C7 C2 N1 118.0(3) . . ? C3 C2 N1 118.3(3) . . ? C2 C3 C4 116.6(3) . . ? C2 C3 C9 122.8(3) . . ? C4 C3 C9 120.6(3) . . ? C5 C4 C3 121.4(3) . . ? C5 C4 H4 119.3 . . ? C3 C4 H4 119.3 . . ? C4 C5 C6 120.2(3) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C5 C6 C7 121.1(3) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C2 C7 C6 117.1(3) . . ? C2 C7 C8 121.4(3) . . ? C6 C7 C8 121.5(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C3 C9 H9A 109.5 . . ? C3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C16 C11 C12 119.8(3) . . ? C16 C11 P1 123.1(2) . . ? C12 C11 P1 117.1(2) . . ? C13 C12 C11 119.6(3) . . ? C13 C12 H12 120.2 . . ? C11 C12 H12 120.2 . . ? C14 C13 C12 120.2(3) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C15 C14 C13 120.0(3) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.3(3) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C11 C16 C15 120.0(3) . . ? C11 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C22 C21 C26 119.9(3) . . ? C22 C21 P1 119.1(2) . . ? C26 C21 P1 120.9(2) . . ? C21 C22 C23 120.2(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 119.5(3) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? C25 C24 C23 120.8(3) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C26 120.2(3) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 119.4(3) . . ? C25 C26 H26 120.3 . . ? C21 C26 H26 120.3 . . ? C36 C31 C32 119.7(3) . . ? C36 C31 P1 122.2(2) . . ? C32 C31 P1 118.2(2) . . ? C33 C32 C31 120.2(3) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 119.7(3) . . ? C34 C33 H33 120.2 . . ? C32 C33 H33 120.2 . . ? C35 C34 C33 120.4(3) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C36 120.0(3) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 120.0(3) . . ? C31 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? Cl97 C98 Cl96 111.1(5) . . ? Cl97 C98 H98A 109.4 . . ? Cl96 C98 H98A 109.4 . . ? Cl97 C98 H98B 109.4 . . ? Cl96 C98 H98B 109.4 . . ? H98A C98 H98B 108.0 . . ? Cl99 C99 Cl98 112.2(5) . . ? Cl99 C99 H99A 109.2 . . ? Cl98 C99 H99A 109.2 . . ? Cl99 C99 H99B 109.2 . . ? Cl98 C99 H99B 109.2 . . ? H99A C99 H99B 107.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Au1 P1 C31 173.3(6) . . . . ? C1 Au1 P1 C11 52.6(6) . . . . ? C1 Au1 P1 C21 -62.3(6) . . . . ? C1 N1 N2 N3 -0.2(3) . . . . ? C2 N1 N2 N3 -179.4(2) . . . . ? N1 N2 N3 N4 0.4(3) . . . . ? N2 N3 N4 C1 -0.4(3) . . . . ? N3 N4 C1 N1 0.2(3) . . . . ? N3 N4 C1 Au1 -177.6(2) . . . . ? N2 N1 C1 N4 0.0(3) . . . . ? C2 N1 C1 N4 179.1(3) . . . . ? N2 N1 C1 Au1 178.11(18) . . . . ? C2 N1 C1 Au1 -2.8(4) . . . . ? P1 Au1 C1 N4 171.1(4) . . . . ? P1 Au1 C1 N1 -6.4(8) . . . . ? C1 N1 C2 C7 -104.8(3) . . . . ? N2 N1 C2 C7 74.2(3) . . . . ? C1 N1 C2 C3 73.8(4) . . . . ? N2 N1 C2 C3 -107.1(3) . . . . ? C7 C2 C3 C4 -0.2(4) . . . . ? N1 C2 C3 C4 -178.8(2) . . . . ? C7 C2 C3 C9 179.3(3) . . . . ? N1 C2 C3 C9 0.7(4) . . . . ? C2 C3 C4 C5 -0.5(4) . . . . ? C9 C3 C4 C5 -180.0(3) . . . . ? C3 C4 C5 C6 0.4(5) . . . . ? C4 C5 C6 C7 0.3(5) . . . . ? C3 C2 C7 C6 0.9(4) . . . . ? N1 C2 C7 C6 179.5(3) . . . . ? C3 C2 C7 C8 -178.4(3) . . . . ? N1 C2 C7 C8 0.2(4) . . . . ? C5 C6 C7 C2 -1.0(4) . . . . ? C5 C6 C7 C8 178.3(3) . . . . ? C31 P1 C11 C16 5.3(3) . . . . ? C21 P1 C11 C16 -108.6(3) . . . . ? Au1 P1 C11 C16 131.8(2) . . . . ? C31 P1 C11 C12 -176.3(2) . . . . ? C21 P1 C11 C12 69.8(2) . . . . ? Au1 P1 C11 C12 -49.8(2) . . . . ? C16 C11 C12 C13 1.2(4) . . . . ? P1 C11 C12 C13 -177.2(2) . . . . ? C11 C12 C13 C14 -0.6(5) . . . . ? C12 C13 C14 C15 -0.6(5) . . . . ? C13 C14 C15 C16 1.3(5) . . . . ? C12 C11 C16 C15 -0.6(4) . . . . ? P1 C11 C16 C15 177.8(2) . . . . ? C14 C15 C16 C11 -0.7(5) . . . . ? C31 P1 C21 C22 96.1(2) . . . . ? C11 P1 C21 C22 -151.3(2) . . . . ? Au1 P1 C21 C22 -32.8(2) . . . . ? C31 P1 C21 C26 -86.1(2) . . . . ? C11 P1 C21 C26 26.5(3) . . . . ? Au1 P1 C21 C26 145.0(2) . . . . ? C26 C21 C22 C23 -0.3(4) . . . . ? P1 C21 C22 C23 177.6(2) . . . . ? C21 C22 C23 C24 0.0(4) . . . . ? C22 C23 C24 C25 0.6(5) . . . . ? C23 C24 C25 C26 -0.8(5) . . . . ? C24 C25 C26 C21 0.5(5) . . . . ? C22 C21 C26 C25 0.0(4) . . . . ? P1 C21 C26 C25 -177.8(2) . . . . ? C11 P1 C31 C36 -101.3(3) . . . . ? C21 P1 C31 C36 9.7(3) . . . . ? Au1 P1 C31 C36 135.9(2) . . . . ? C11 P1 C31 C32 79.6(2) . . . . ? C21 P1 C31 C32 -169.4(2) . . . . ? Au1 P1 C31 C32 -43.2(3) . . . . ? C36 C31 C32 C33 1.1(4) . . . . ? P1 C31 C32 C33 -179.7(2) . . . . ? C31 C32 C33 C34 0.0(4) . . . . ? C32 C33 C34 C35 -1.0(5) . . . . ? C33 C34 C35 C36 0.9(5) . . . . ? C32 C31 C36 C35 -1.2(4) . . . . ? P1 C31 C36 C35 179.7(2) . . . . ? C34 C35 C36 C31 0.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.77 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.176 _refine_diff_density_min -0.698 _refine_diff_density_rms 0.092 #===END data_compound_9.10 _database_code_depnum_ccdc_archive 'CCDC 734734' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H63 Au2 N11 O' _chemical_formula_sum 'C36 H63 Au2 N11 O' _chemical_formula_weight 1059.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.569(3) _cell_length_b 12.484(3) _cell_length_c 16.827(5) _cell_angle_alpha 95.641(4) _cell_angle_beta 98.979(4) _cell_angle_gamma 110.714(4) _cell_volume 2022.8(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.740 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_absorpt_coefficient_mu 7.287 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3235 _exptl_absorpt_correction_T_max 0.5294 _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19845 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.35 _reflns_number_total 7361 _reflns_number_gt 5387 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; X-Seed (Barbour, 2001; Atwood and Barbour, 2003) ; _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. Three of the five cyclohexyl groups are disordered over two sites each. Refinement was done using a split atom model. Similarity restraints had to be applied to obtain similar geometries for each pair of corresponding cyclohexyl positions. The nitrogen bound hydrogen atoms were placed on maxima on a difference fourier map. For subsequent refinements their coordinates were fixed to the positions of original placement. Fixed isotropic displacement parameters were used for these three hydrogen atoms. ; _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^)+(0.0582P)^2^+0.2758P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7361 _refine_ls_number_parameters 599 _refine_ls_number_restraints 258 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.1283 _refine_ls_wR_factor_gt 0.1180 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.000 _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 0.59133(5) 0.40229(3) 0.36592(2) 0.02795(14) Uani 1 1 d . . . Au2 Au 0.78808(5) 0.38024(3) 0.23688(3) 0.03107(15) Uani 1 1 d . . . O1 O 0.4889(8) 0.5907(6) 0.3260(4) 0.0364(19) Uani 1 1 d . . . N3 N 0.4523(10) 0.4575(8) 0.2203(5) 0.036(2) Uani 1 1 d . . . C1 C 0.5036(12) 0.4926(9) 0.2991(7) 0.032(3) Uani 1 1 d . B . C2 C 0.5391(16) 0.6339(11) 0.4136(7) 0.052(4) Uani 1 1 d . . . H2A H 0.6311 0.6300 0.4310 0.062 Uiso 1 1 calc R . . H2B H 0.4749 0.5848 0.4443 0.062 Uiso 1 1 calc R . . C3 C 0.549(2) 0.7550(13) 0.4313(9) 0.082(6) Uani 1 1 d . . . H3A H 0.6048 0.8016 0.3965 0.123 Uiso 1 1 calc R . . H3B H 0.5926 0.7868 0.4887 0.123 Uiso 1 1 calc R . . H3C H 0.4562 0.7571 0.4204 0.123 Uiso 1 1 calc R . . C4 C 0.9562(11) 0.4960(9) 0.3219(7) 0.028(3) Uani 1 1 d . C . N4 N 0.9754(9) 0.6087(7) 0.3324(5) 0.028(2) Uani 1 1 d . . . N5 N 1.0454(10) 0.4643(8) 0.3678(6) 0.038(2) Uani 1 1 d . . . C11 C 0.6694(12) 0.3092(9) 0.4355(6) 0.030(3) Uani 1 1 d . . . N12 N 0.6363(10) 0.1914(7) 0.4187(5) 0.037(2) Uani 1 1 d . . . N13 N 0.7062(12) 0.1569(8) 0.4788(7) 0.051(3) Uani 1 1 d . . . N14 N 0.7786(11) 0.2471(8) 0.5314(6) 0.046(3) Uani 1 1 d . . . N15 N 0.7592(10) 0.3446(8) 0.5066(6) 0.037(2) Uani 1 1 d . . . C12 C 0.5387(12) 0.1061(9) 0.3493(6) 0.034(3) Uani 1 1 d . . . H12 H 0.4937 0.1482 0.3143 0.040 Uiso 1 1 calc R . . C13 C 0.4264(12) 0.0138(11) 0.3778(7) 0.045(3) Uani 1 1 d . . . H13A H 0.3763 0.0508 0.4089 0.054 Uiso 1 1 calc R . . H13B H 0.4685 -0.0272 0.4146 0.054 Uiso 1 1 calc R . . C14 C 0.3239(13) -0.0744(11) 0.3046(8) 0.054(4) Uani 1 1 d . . . H14A H 0.2552 -0.1369 0.3248 0.065 Uiso 1 1 calc R . . H14B H 0.2737 -0.0350 0.2715 0.065 Uiso 1 1 calc R . . C15 C 0.3955(14) -0.1258(9) 0.2527(7) 0.048(4) Uani 1 1 d . . . H15A H 0.3274 -0.1778 0.2045 0.057 Uiso 1 1 calc R . . H15B H 0.4358 -0.1734 0.2839 0.057 Uiso 1 1 calc R . . C16 C 0.5105(13) -0.0330(10) 0.2239(7) 0.043(3) Uani 1 1 d . . . H16A H 0.5596 -0.0705 0.1923 0.052 Uiso 1 1 calc R . . H16B H 0.4698 0.0097 0.1879 0.052 Uiso 1 1 calc R . . C17 C 0.6123(12) 0.0517(9) 0.2976(7) 0.036(3) Uani 1 1 d . . . H17A H 0.6588 0.0100 0.3309 0.043 Uiso 1 1 calc R . . H17B H 0.6840 0.1135 0.2786 0.043 Uiso 1 1 calc R . . C21 C 0.6218(12) 0.2716(9) 0.1527(7) 0.032(3) Uani 1 1 d . A . N22 N 0.6174(10) 0.1917(8) 0.0897(6) 0.044(3) Uani 1 1 d . . . N23 N 0.4863(11) 0.1397(8) 0.0452(6) 0.042(3) Uani 1 1 d . A . N24 N 0.4120(11) 0.1830(8) 0.0817(6) 0.045(3) Uani 1 1 d . . . N25 N 0.4922(11) 0.2639(8) 0.1475(6) 0.043(3) Uani 1 1 d . A . C41 C 0.8887(12) 0.6598(9) 0.2869(7) 0.031(3) Uani 1 1 d . . . H41 H 0.7904 0.6043 0.2768 0.037 Uiso 1 1 calc R . . C42 C 0.9006(14) 0.7718(10) 0.3375(8) 0.048(3) Uani 1 1 d . . . H42A H 0.8691 0.7548 0.3890 0.058 Uiso 1 1 calc R . . H42B H 0.9986 0.8255 0.3518 0.058 Uiso 1 1 calc R . . C43 C 0.8148(15) 0.8297(12) 0.2918(10) 0.066(5) Uani 1 1 d . . . H43A H 0.7160 0.7784 0.2819 0.079 Uiso 1 1 calc R . . H43B H 0.8268 0.9031 0.3262 0.079 Uiso 1 1 calc R . . C44 C 0.8526(16) 0.8557(12) 0.2120(9) 0.063(4) Uani 1 1 d . . . H44A H 0.9484 0.9133 0.2212 0.076 Uiso 1 1 calc R . . H44B H 0.7899 0.8887 0.1829 0.076 Uiso 1 1 calc R . . C45 C 0.8400(12) 0.7393(11) 0.1594(8) 0.043(3) Uani 1 1 d . . . H45A H 0.7421 0.6852 0.1460 0.052 Uiso 1 1 calc R . . H45B H 0.8698 0.7561 0.1076 0.052 Uiso 1 1 calc R . . C46 C 0.9273(12) 0.6821(10) 0.2044(7) 0.038(3) Uani 1 1 d . . . H46A H 1.0262 0.7328 0.2131 0.046 Uiso 1 1 calc R . . H46B H 0.9135 0.6075 0.1710 0.046 Uiso 1 1 calc R . . C22A C 0.736(2) 0.195(2) 0.0587(11) 0.034(5) Uani 0.562(16) 1 d PDU A 1 H22A H 0.8088 0.2745 0.0753 0.041 Uiso 0.562(16) 1 calc PR A 1 C23A C 0.711(3) 0.161(3) -0.0310(11) 0.040(6) Uani 0.562(16) 1 d PDU A 1 H23A H 0.6772 0.2154 -0.0580 0.048 Uiso 0.562(16) 1 calc PR A 1 H23B H 0.6381 0.0821 -0.0475 0.048 Uiso 0.562(16) 1 calc PR A 1 C24A C 0.841(2) 0.161(2) -0.0599(12) 0.045(6) Uani 0.562(16) 1 d PDU A 1 H24A H 0.8180 0.1320 -0.1193 0.054 Uiso 0.562(16) 1 calc PR A 1 H24B H 0.9102 0.2416 -0.0501 0.054 Uiso 0.562(16) 1 calc PR A 1 C25A C 0.902(3) 0.086(2) -0.0156(12) 0.046(6) Uani 0.562(16) 1 d PDU A 1 H25A H 0.8412 0.0035 -0.0352 0.055 Uiso 0.562(16) 1 calc PR A 1 H25B H 0.9932 0.0976 -0.0288 0.055 Uiso 0.562(16) 1 calc PR A 1 C26A C 0.918(3) 0.112(3) 0.0753(13) 0.040(5) Uani 0.562(16) 1 d PDU A 1 H26A H 0.9929 0.1888 0.0965 0.049 Uiso 0.562(16) 1 calc PR A 1 H26B H 0.9458 0.0530 0.1005 0.049 Uiso 0.562(16) 1 calc PR A 1 C27A C 0.785(2) 0.1119(18) 0.0999(14) 0.035(5) Uani 0.562(16) 1 d PDU A 1 H27A H 0.7127 0.0328 0.0845 0.042 Uiso 0.562(16) 1 calc PR A 1 H27B H 0.8016 0.1345 0.1598 0.042 Uiso 0.562(16) 1 calc PR A 1 C22B C 0.727(3) 0.136(3) 0.0692(14) 0.034(5) Uani 0.438(16) 1 d PDU A 2 H22B H 0.6746 0.0500 0.0563 0.040 Uiso 0.438(16) 1 calc PR A 2 C23B C 0.767(3) 0.171(4) -0.0074(16) 0.044(7) Uani 0.438(16) 1 d PDU A 2 H23C H 0.8150 0.2566 0.0013 0.053 Uiso 0.438(16) 1 calc PR A 2 H23D H 0.6829 0.1496 -0.0503 0.053 Uiso 0.438(16) 1 calc PR A 2 C24B C 0.862(3) 0.114(3) -0.0369(15) 0.040(6) Uani 0.438(16) 1 d PDU A 2 H24C H 0.8129 0.0290 -0.0506 0.048 Uiso 0.438(16) 1 calc PR A 2 H24D H 0.8907 0.1434 -0.0865 0.048 Uiso 0.438(16) 1 calc PR A 2 C25B C 0.988(2) 0.143(2) 0.0297(13) 0.036(6) Uani 0.438(16) 1 d PDU A 2 H25C H 1.0396 0.2282 0.0413 0.043 Uiso 0.438(16) 1 calc PR A 2 H25D H 1.0499 0.1064 0.0110 0.043 Uiso 0.438(16) 1 calc PR A 2 C26B C 0.949(3) 0.101(4) 0.1068(16) 0.037(6) Uani 0.438(16) 1 d PDU A 2 H26C H 1.0330 0.1250 0.1504 0.045 Uiso 0.438(16) 1 calc PR A 2 H26D H 0.9051 0.0156 0.0970 0.045 Uiso 0.438(16) 1 calc PR A 2 C27B C 0.849(3) 0.154(3) 0.1333(14) 0.042(6) Uani 0.438(16) 1 d PDU A 2 H27C H 0.8161 0.1203 0.1806 0.051 Uiso 0.438(16) 1 calc PR A 2 H27D H 0.8991 0.2387 0.1516 0.051 Uiso 0.438(16) 1 calc PR A 2 C31A C 0.3796(12) 0.5126(12) 0.1661(7) 0.049(3) Uani 0.734(11) 1 d PDU B 1 H31A H 0.4278 0.5983 0.1841 0.059 Uiso 0.734(11) 1 calc PR B 1 C32A C 0.3982(17) 0.4866(16) 0.0796(9) 0.047(5) Uani 0.734(11) 1 d PDU B 1 H32A H 0.4979 0.5175 0.0784 0.056 Uiso 0.734(11) 1 calc PR B 1 H32B H 0.3618 0.4015 0.0616 0.056 Uiso 0.734(11) 1 calc PR B 1 C33A C 0.3238(17) 0.5404(15) 0.0214(10) 0.043(4) Uani 0.734(11) 1 d PDU B 1 H33A H 0.3294 0.5150 -0.0352 0.051 Uiso 0.734(11) 1 calc PR B 1 H33B H 0.3701 0.6260 0.0340 0.051 Uiso 0.734(11) 1 calc PR B 1 C34A C 0.1729(17) 0.5060(17) 0.0273(9) 0.048(4) Uani 0.734(11) 1 d PDU B 1 H34A H 0.1296 0.5473 -0.0085 0.057 Uiso 0.734(11) 1 calc PR B 1 H34B H 0.1238 0.4215 0.0078 0.057 Uiso 0.734(11) 1 calc PR B 1 C35A C 0.1576(17) 0.5345(16) 0.1135(9) 0.050(4) Uani 0.734(11) 1 d PDU B 1 H35A H 0.1938 0.6199 0.1300 0.060 Uiso 0.734(11) 1 calc PR B 1 H35B H 0.0584 0.5039 0.1158 0.060 Uiso 0.734(11) 1 calc PR B 1 C36A C 0.2333(15) 0.4841(14) 0.1723(9) 0.042(4) Uani 0.734(11) 1 d PDU B 1 H36A H 0.2301 0.5132 0.2286 0.050 Uiso 0.734(11) 1 calc PR B 1 H36B H 0.1851 0.3986 0.1623 0.050 Uiso 0.734(11) 1 calc PR B 1 C31B C 0.3796(12) 0.5126(12) 0.1661(7) 0.049(3) Uani 0.27 1 d PDU B 2 H31B H 0.3406 0.5571 0.2011 0.059 Uiso 0.266(11) 1 calc PR B 2 C32B C 0.259(4) 0.409(2) 0.116(2) 0.07(2) Uani 0.266(11) 1 d PDU B 2 H32C H 0.2949 0.3571 0.0861 0.088 Uiso 0.266(11) 1 calc PR B 2 H32D H 0.2040 0.3648 0.1526 0.088 Uiso 0.266(11) 1 calc PR B 2 C33B C 0.167(3) 0.445(4) 0.055(2) 0.052(10) Uani 0.266(11) 1 d PDU B 2 H33C H 0.1135 0.4800 0.0848 0.063 Uiso 0.266(11) 1 calc PR B 2 H33D H 0.1013 0.3757 0.0168 0.063 Uiso 0.266(11) 1 calc PR B 2 C34B C 0.250(4) 0.532(3) 0.008(2) 0.032(8) Uani 0.266(11) 1 d PDU B 2 H34C H 0.1874 0.5606 -0.0259 0.039 Uiso 0.266(11) 1 calc PR B 2 H34D H 0.2902 0.4927 -0.0291 0.039 Uiso 0.266(11) 1 calc PR B 2 C35B C 0.365(4) 0.634(2) 0.064(2) 0.064(14) Uani 0.266(11) 1 d PDU B 2 H35C H 0.4177 0.6877 0.0305 0.077 Uiso 0.266(11) 1 calc PR B 2 H35D H 0.3245 0.6770 0.0981 0.077 Uiso 0.266(11) 1 calc PR B 2 C36B C 0.461(3) 0.594(3) 0.117(2) 0.065(13) Uani 0.266(11) 1 d PDU B 2 H36C H 0.5047 0.5540 0.0836 0.077 Uiso 0.266(11) 1 calc PR B 2 H36D H 0.5341 0.6611 0.1542 0.077 Uiso 0.266(11) 1 calc PR B 2 C51A C 1.0475(13) 0.3463(9) 0.3597(6) 0.043(3) Uani 0.524(11) 1 d PDU C 1 H51A H 0.9464 0.2979 0.3489 0.052 Uiso 0.524(11) 1 calc PR C 1 C52A C 1.093(2) 0.3229(15) 0.4396(10) 0.036(5) Uani 0.524(11) 1 d PDU C 1 H52A H 1.0347 0.3372 0.4767 0.043 Uiso 0.524(11) 1 calc PR C 1 H52B H 1.1896 0.3771 0.4621 0.043 Uiso 0.524(11) 1 calc PR C 1 C53A C 1.086(3) 0.1954(16) 0.4370(12) 0.037(5) Uani 0.524(11) 1 d PDU C 1 H53A H 1.1350 0.1872 0.4898 0.045 Uiso 0.524(11) 1 calc PR C 1 H53B H 0.9884 0.1413 0.4275 0.045 Uiso 0.524(11) 1 calc PR C 1 C54A C 1.153(2) 0.1656(19) 0.3680(10) 0.034(5) Uani 0.524(11) 1 d PDU C 1 H54A H 1.2525 0.2162 0.3800 0.041 Uiso 0.524(11) 1 calc PR C 1 H54B H 1.1463 0.0841 0.3651 0.041 Uiso 0.524(11) 1 calc PR C 1 C55A C 1.084(2) 0.1818(15) 0.2855(11) 0.033(5) Uani 0.524(11) 1 d PDU C 1 H55A H 0.9874 0.1248 0.2703 0.040 Uiso 0.524(11) 1 calc PR C 1 H55B H 1.1335 0.1671 0.2430 0.040 Uiso 0.524(11) 1 calc PR C 1 C56A C 1.084(2) 0.3063(16) 0.2892(11) 0.042(6) Uani 0.524(11) 1 d PDU C 1 H56A H 1.1778 0.3600 0.2865 0.051 Uiso 0.524(11) 1 calc PR C 1 H56B H 1.0191 0.3082 0.2408 0.051 Uiso 0.524(11) 1 calc PR C 1 C51B C 1.0475(13) 0.3463(9) 0.3597(6) 0.043(3) Uani 0.48 1 d PDU C 2 H51B H 1.0048 0.3092 0.3016 0.052 Uiso 0.476(11) 1 calc PR C 2 C52B C 0.968(2) 0.2732(16) 0.4084(15) 0.044(6) Uani 0.476(11) 1 d PDU C 2 H52C H 0.8708 0.2657 0.3936 0.053 Uiso 0.476(11) 1 calc PR C 2 H52D H 1.0036 0.3089 0.4666 0.053 Uiso 0.476(11) 1 calc PR C 2 C53B C 0.976(2) 0.1504(16) 0.3958(17) 0.041(6) Uani 0.476(11) 1 d PDU C 2 H53C H 0.9260 0.1034 0.4333 0.050 Uiso 0.476(11) 1 calc PR C 2 H53D H 0.9300 0.1109 0.3392 0.050 Uiso 0.476(11) 1 calc PR C 2 C54B C 1.1260(19) 0.1576(18) 0.4117(15) 0.031(5) Uani 0.476(11) 1 d PDU C 2 H54C H 1.1675 0.1863 0.4704 0.037 Uiso 0.476(11) 1 calc PR C 2 H54D H 1.1265 0.0787 0.3985 0.037 Uiso 0.476(11) 1 calc PR C 2 C55B C 1.215(2) 0.2378(17) 0.3613(14) 0.037(5) Uani 0.476(11) 1 d PDU C 2 H55C H 1.1863 0.2023 0.3030 0.044 Uiso 0.476(11) 1 calc PR C 2 H55D H 1.3135 0.2504 0.3800 0.044 Uiso 0.476(11) 1 calc PR C 2 C56B C 1.1946(19) 0.3557(16) 0.3730(16) 0.046(6) Uani 0.476(11) 1 d PDU C 2 H56C H 1.2416 0.3970 0.4291 0.055 Uiso 0.476(11) 1 calc PR C 2 H56D H 1.2409 0.4038 0.3347 0.055 Uiso 0.476(11) 1 calc PR C 2 H3 H 0.3835 0.4028 0.2398 0.050 Uiso 1 1 d . . . H4 H 0.9890 0.6410 0.3874 0.050 Uiso 1 1 d . . . H5 H 1.1576 0.5185 0.3567 0.050 Uiso 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 0.0392(3) 0.0175(2) 0.0255(3) -0.00092(18) 0.0028(2) 0.0116(2) Au2 0.0455(3) 0.0127(2) 0.0260(3) -0.00146(18) 0.0018(2) 0.0037(2) O1 0.057(5) 0.033(5) 0.025(4) 0.001(4) 0.009(4) 0.025(4) N3 0.035(6) 0.041(6) 0.026(5) 0.006(5) -0.006(4) 0.014(5) C1 0.038(7) 0.023(6) 0.034(7) -0.006(5) 0.002(5) 0.015(5) C2 0.108(12) 0.038(8) 0.027(7) 0.008(6) 0.014(7) 0.048(8) C3 0.153(17) 0.053(10) 0.052(10) -0.006(8) 0.014(11) 0.061(11) C4 0.026(6) 0.015(5) 0.031(6) -0.002(5) 0.007(5) -0.004(5) N4 0.042(6) 0.013(4) 0.025(5) -0.007(4) 0.007(4) 0.006(4) N5 0.055(7) 0.017(5) 0.038(6) 0.003(4) 0.003(5) 0.011(5) C11 0.046(7) 0.014(5) 0.021(6) -0.004(4) 0.005(5) 0.005(5) N12 0.051(6) 0.016(5) 0.027(5) -0.008(4) -0.021(5) 0.008(4) N13 0.065(8) 0.020(5) 0.050(7) 0.003(5) -0.012(6) 0.007(5) N14 0.069(8) 0.018(5) 0.030(6) -0.007(4) -0.011(5) 0.003(5) N15 0.047(6) 0.018(5) 0.035(6) 0.002(4) -0.005(5) 0.006(5) C12 0.056(8) 0.017(6) 0.017(6) -0.002(5) -0.009(5) 0.009(5) C13 0.041(8) 0.046(8) 0.037(7) -0.015(6) 0.005(6) 0.012(6) C14 0.047(8) 0.038(8) 0.052(9) -0.011(7) 0.012(7) -0.009(6) C15 0.080(10) 0.015(6) 0.036(7) -0.005(5) 0.015(7) 0.006(6) C16 0.056(9) 0.032(7) 0.033(7) -0.002(6) 0.016(6) 0.005(6) C17 0.039(7) 0.024(6) 0.029(7) -0.002(5) -0.004(5) -0.002(5) C21 0.041(7) 0.013(5) 0.028(6) 0.002(5) 0.003(5) -0.006(5) N22 0.042(7) 0.038(6) 0.027(6) -0.012(5) 0.007(5) -0.010(5) N23 0.046(7) 0.031(6) 0.036(6) -0.007(5) 0.003(5) 0.004(5) N24 0.056(7) 0.029(6) 0.044(7) -0.007(5) -0.001(6) 0.015(5) N25 0.056(7) 0.027(6) 0.039(6) -0.014(5) -0.017(5) 0.021(5) C41 0.035(7) 0.020(6) 0.032(7) -0.003(5) 0.008(5) 0.003(5) C42 0.058(9) 0.026(7) 0.061(9) -0.009(6) 0.009(7) 0.022(6) C43 0.059(10) 0.036(8) 0.097(13) -0.029(8) 0.001(9) 0.026(7) C44 0.074(11) 0.049(9) 0.062(10) -0.011(8) -0.015(9) 0.036(8) C45 0.033(7) 0.043(8) 0.056(9) 0.019(7) 0.016(6) 0.010(6) C46 0.038(7) 0.030(7) 0.049(8) 0.005(6) 0.009(6) 0.015(6) C22A 0.053(12) 0.029(13) 0.028(9) 0.010(9) 0.012(9) 0.022(10) C23A 0.062(18) 0.033(11) 0.033(10) 0.012(10) 0.022(13) 0.021(14) C24A 0.064(13) 0.048(15) 0.028(11) 0.017(9) 0.025(10) 0.018(10) C25A 0.055(15) 0.051(16) 0.036(11) 0.009(10) 0.016(11) 0.024(10) C26A 0.047(13) 0.038(11) 0.041(11) 0.014(13) 0.009(13) 0.019(10) C27A 0.054(13) 0.023(11) 0.035(12) 0.006(9) 0.017(10) 0.019(10) C22B 0.060(12) 0.027(13) 0.031(11) 0.001(10) 0.020(9) 0.034(11) C23B 0.05(2) 0.049(14) 0.044(14) 0.020(15) 0.018(13) 0.024(17) C24B 0.060(14) 0.048(17) 0.021(11) 0.010(11) 0.020(9) 0.023(11) C25B 0.036(14) 0.037(16) 0.033(15) -0.005(12) 0.020(10) 0.008(13) C26B 0.049(15) 0.040(13) 0.029(13) 0.010(14) 0.010(13) 0.021(12) C27B 0.061(16) 0.050(17) 0.027(13) 0.001(12) 0.019(10) 0.031(13) C31A 0.054(6) 0.053(8) 0.040(6) -0.015(6) -0.013(6) 0.036(6) C32A 0.045(10) 0.066(13) 0.044(9) 0.013(9) 0.008(8) 0.037(10) C33A 0.050(10) 0.025(8) 0.048(8) 0.004(7) -0.006(8) 0.016(9) C34A 0.045(9) 0.048(11) 0.050(8) 0.008(8) -0.007(8) 0.023(9) C35A 0.049(10) 0.045(11) 0.051(9) -0.013(8) -0.011(8) 0.025(9) C36A 0.057(9) 0.025(9) 0.040(9) 0.000(7) 0.016(8) 0.011(8) C31B 0.054(6) 0.053(8) 0.040(6) -0.015(6) -0.013(6) 0.036(6) C32B 0.03(3) 0.09(4) 0.06(3) 0.05(2) -0.01(2) -0.02(2) C33B 0.033(15) 0.053(19) 0.055(17) 0.017(15) -0.005(11) 0.001(14) C34B 0.042(16) 0.026(12) 0.038(13) 0.006(10) 0.006(12) 0.024(14) C35B 0.06(3) 0.004(19) 0.12(3) 0.005(15) -0.01(2) 0.011(13) C36B 0.03(2) 0.01(2) 0.12(4) 0.00(2) -0.025(16) -0.005(15) C51A 0.068(7) 0.019(5) 0.033(6) -0.009(4) -0.007(6) 0.015(5) C52A 0.050(15) 0.015(9) 0.032(9) -0.013(9) 0.002(10) 0.007(10) C53A 0.057(14) 0.021(10) 0.028(10) -0.004(8) 0.003(10) 0.012(9) C54A 0.044(12) 0.019(9) 0.035(10) -0.012(9) 0.000(9) 0.015(8) C55A 0.036(13) 0.029(10) 0.031(9) -0.007(9) 0.007(9) 0.012(10) C56A 0.049(15) 0.037(12) 0.037(10) -0.005(10) -0.007(11) 0.019(11) C51B 0.068(7) 0.019(5) 0.033(6) -0.009(4) -0.007(6) 0.015(5) C52B 0.052(15) 0.019(12) 0.055(17) -0.007(10) 0.006(13) 0.011(11) C53B 0.049(12) 0.028(10) 0.048(17) 0.000(11) 0.010(13) 0.017(12) C54B 0.046(11) 0.019(9) 0.025(12) -0.005(9) 0.009(10) 0.011(8) C55B 0.052(12) 0.016(10) 0.034(12) -0.002(10) 0.011(10) 0.006(9) C56B 0.065(11) 0.018(10) 0.052(17) -0.003(11) 0.015(13) 0.013(12) _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 C11 2.012(11) . ? Au1 C1 2.015(11) . ? Au1 Au2 3.2880(9) . ? Au2 C21 2.023(11) . ? Au2 C4 2.068(10) . ? O1 C1 1.333(12) . ? O1 C2 1.463(13) . ? N3 C1 1.318(13) . ? N3 C31A 1.474(14) . ? N3 H3 0.9325 . ? C1 H3 1.4973 . ? C2 C3 1.476(16) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 N5 1.319(14) . ? C4 N4 1.338(12) . ? N4 C41 1.458(14) . ? N4 H4 0.9398 . ? N5 C51A 1.474(13) . ? N5 H5 1.1943 . ? C11 N15 1.332(13) . ? C11 N12 1.374(12) . ? N12 N13 1.353(13) . ? N12 C12 1.471(13) . ? N13 N14 1.274(13) . ? N14 N15 1.396(12) . ? C12 C13 1.512(16) . ? C12 C17 1.515(16) . ? C12 H12 1.0000 . ? C13 C14 1.542(16) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.478(16) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.535(16) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.528(15) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C21 N25 1.327(14) . ? C21 N22 1.365(14) . ? N22 N23 1.359(13) . ? N22 C22A 1.42(2) . ? N22 C22B 1.61(3) . ? N23 N24 1.293(13) . ? N24 N25 1.359(12) . ? C41 C42 1.518(14) . ? C41 C46 1.531(15) . ? C41 H41 1.0000 . ? C42 C43 1.514(18) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.49(2) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.577(17) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.513(16) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C22A C23A 1.483(18) . ? C22A C27A 1.490(18) . ? C22A H22A 1.0000 . ? C23A C24A 1.528(19) . ? C23A H23A 0.9900 . ? C23A H23B 0.9900 . ? C24A C25A 1.503(19) . ? C24A H24A 0.9900 . ? C24A H24B 0.9900 . ? C25A C26A 1.502(19) . ? C25A H25A 0.9900 . ? C25A H25B 0.9900 . ? C26A C27A 1.530(19) . ? C26A H26A 0.9900 . ? C26A H26B 0.9900 . ? C27A H27A 0.9900 . ? C27A H27B 0.9900 . ? C22B C27B 1.475(19) . ? C22B C23B 1.478(19) . ? C22B H22B 1.0000 . ? C23B C24B 1.53(2) . ? C23B H23C 0.9900 . ? C23B H23D 0.9900 . ? C24B C25B 1.51(2) . ? C24B H24C 0.9900 . ? C24B H24D 0.9900 . ? C25B C26B 1.51(2) . ? C25B H25C 0.9900 . ? C25B H25D 0.9900 . ? C26B C27B 1.534(19) . ? C26B H26C 0.9900 . ? C26B H26D 0.9900 . ? C27B H27C 0.9900 . ? C27B H27D 0.9900 . ? C31A C36A 1.482(15) . ? C31A C32A 1.519(15) . ? C31A H31A 1.0000 . ? C32A C33A 1.513(17) . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? C33A C34A 1.520(16) . ? C33A H33A 0.9900 . ? C33A H33B 0.9900 . ? C34A C35A 1.507(16) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C35A C36A 1.499(17) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? C36A H36A 0.9900 . ? C36A H36B 0.9900 . ? C32B C33B 1.51(2) . ? C32B H32C 0.9900 . ? C32B H32D 0.9900 . ? C33B C34B 1.51(2) . ? C33B H33C 0.9900 . ? C33B H33D 0.9900 . ? C34B C35B 1.52(2) . ? C34B H34C 0.9900 . ? C34B H34D 0.9900 . ? C35B C36B 1.50(2) . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C36B H36C 0.9900 . ? C36B H36D 0.9900 . ? C51A C56A 1.404(16) . ? C51A C52A 1.450(16) . ? C51A H51A 1.0000 . ? C52A C53A 1.562(17) . ? C52A H52A 0.9900 . ? C52A H52B 0.9900 . ? C53A C54A 1.534(17) . ? C53A H53A 0.9900 . ? C53A H53B 0.9900 . ? C54A C55A 1.533(17) . ? C54A H54A 0.9900 . ? C54A H54B 0.9900 . ? C55A C56A 1.548(17) . ? C55A H55A 0.9900 . ? C55A H55B 0.9900 . ? C56A H56A 0.9900 . ? C56A H56B 0.9900 . ? C52B C53B 1.560(18) . ? C52B H52C 0.9900 . ? C52B H52D 0.9900 . ? C53B C54B 1.534(17) . ? C53B H53C 0.9900 . ? C53B H53D 0.9900 . ? C54B C55B 1.534(18) . ? C54B H54C 0.9900 . ? C54B H54D 0.9900 . ? C55B C56B 1.558(18) . ? C55B H55C 0.9900 . ? C55B H55D 0.9900 . ? C56B H56C 0.9900 . ? C56B H56D 0.9900 . ? 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 C11 Au1 C1 176.8(4) . . ? C11 Au1 Au2 89.0(3) . . ? C1 Au1 Au2 93.9(3) . . ? C21 Au2 C4 178.1(4) . . ? C21 Au2 Au1 91.4(3) . . ? C4 Au2 Au1 88.2(3) . . ? C1 O1 C2 115.5(8) . . ? C1 N3 C31A 126.3(10) . . ? C1 N3 H3 81.4 . . ? C31A N3 H3 105.5 . . ? N3 C1 O1 111.9(10) . . ? N3 C1 Au1 121.4(8) . . ? O1 C1 Au1 126.7(8) . . ? N3 C1 H3 38.0 . . ? O1 C1 H3 116.9 . . ? Au1 C1 H3 105.2 . . ? O1 C2 C3 109.5(10) . . ? O1 C2 H2A 109.8 . . ? C3 C2 H2A 109.8 . . ? O1 C2 H2B 109.8 . . ? C3 C2 H2B 109.8 . . ? H2A C2 H2B 108.2 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N5 C4 N4 117.7(10) . . ? N5 C4 Au2 123.3(8) . . ? N4 C4 Au2 119.0(8) . . ? C4 N4 C41 125.5(9) . . ? C4 N4 H4 113.1 . . ? C41 N4 H4 105.3 . . ? C4 N5 C51A 125.1(9) . . ? C4 N5 H5 107.4 . . ? C51A N5 H5 100.6 . . ? N15 C11 N12 105.2(9) . . ? N15 C11 Au1 129.1(8) . . ? N12 C11 Au1 125.7(8) . . ? N13 N12 C11 110.2(9) . . ? N13 N12 C12 120.4(9) . . ? C11 N12 C12 129.3(9) . . ? N14 N13 N12 106.9(9) . . ? N13 N14 N15 110.2(9) . . ? C11 N15 N14 107.4(8) . . ? N12 C12 C13 111.2(9) . . ? N12 C12 C17 111.5(10) . . ? C13 C12 C17 110.8(9) . . ? N12 C12 H12 107.7 . . ? C13 C12 H12 107.7 . . ? C17 C12 H12 107.7 . . ? C12 C13 C14 110.7(10) . . ? C12 C13 H13A 109.5 . . ? C14 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C15 C14 C13 111.5(11) . . ? C15 C14 H14A 109.3 . . ? C13 C14 H14A 109.3 . . ? C15 C14 H14B 109.3 . . ? C13 C14 H14B 109.3 . . ? H14A C14 H14B 108.0 . . ? C14 C15 C16 112.1(10) . . ? C14 C15 H15A 109.2 . . ? C16 C15 H15A 109.2 . . ? C14 C15 H15B 109.2 . . ? C16 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C17 C16 C15 109.8(10) . . ? C17 C16 H16A 109.7 . . ? C15 C16 H16A 109.7 . . ? C17 C16 H16B 109.7 . . ? C15 C16 H16B 109.7 . . ? H16A C16 H16B 108.2 . . ? C12 C17 C16 110.9(10) . . ? C12 C17 H17A 109.5 . . ? C16 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? N25 C21 N22 105.3(9) . . ? N25 C21 Au2 126.4(8) . . ? N22 C21 Au2 128.3(9) . . ? N23 N22 C21 109.9(10) . . ? N23 N22 C22A 123.3(12) . . ? C21 N22 C22A 123.0(12) . . ? N23 N22 C22B 116.7(12) . . ? C21 N22 C22B 132.5(13) . . ? C22A N22 C22B 27.7(11) . . ? N24 N23 N22 105.9(9) . . ? N23 N24 N25 110.5(10) . . ? C21 N25 N24 108.4(9) . . ? N4 C41 C42 109.5(9) . . ? N4 C41 C46 111.6(9) . . ? C42 C41 C46 110.5(10) . . ? N4 C41 H41 108.3 . . ? C42 C41 H41 108.3 . . ? C46 C41 H41 108.3 . . ? C43 C42 C41 111.4(11) . . ? C43 C42 H42A 109.4 . . ? C41 C42 H42A 109.4 . . ? C43 C42 H42B 109.4 . . ? C41 C42 H42B 109.4 . . ? H42A C42 H42B 108.0 . . ? C44 C43 C42 113.1(12) . . ? C44 C43 H43A 109.0 . . ? C42 C43 H43A 109.0 . . ? C44 C43 H43B 109.0 . . ? C42 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? C43 C44 C45 108.5(12) . . ? C43 C44 H44A 110.0 . . ? C45 C44 H44A 110.0 . . ? C43 C44 H44B 110.0 . . ? C45 C44 H44B 110.0 . . ? H44A C44 H44B 108.4 . . ? C46 C45 C44 111.5(11) . . ? C46 C45 H45A 109.3 . . ? C44 C45 H45A 109.3 . . ? C46 C45 H45B 109.3 . . ? C44 C45 H45B 109.3 . . ? H45A C45 H45B 108.0 . . ? C45 C46 C41 110.9(10) . . ? C45 C46 H46A 109.5 . . ? C41 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 108.0 . . ? N22 C22A C23A 115.0(17) . . ? N22 C22A C27A 105.1(15) . . ? C23A C22A C27A 109.5(19) . . ? N22 C22A H22A 109.0 . . ? C23A C22A H22A 109.0 . . ? C27A C22A H22A 109.0 . . ? C22A C23A C24A 112.4(18) . . ? C22A C23A H23A 109.1 . . ? C24A C23A H23A 109.1 . . ? C22A C23A H23B 109.1 . . ? C24A C23A H23B 109.1 . . ? H23A C23A H23B 107.9 . . ? C25A C24A C23A 110.7(19) . . ? C25A C24A H24A 109.5 . . ? C23A C24A H24A 109.5 . . ? C25A C24A H24B 109.5 . . ? C23A C24A H24B 109.5 . . ? H24A C24A H24B 108.1 . . ? C26A C25A C24A 112.9(19) . . ? C26A C25A H25A 109.0 . . ? C24A C25A H25A 109.0 . . ? C26A C25A H25B 109.0 . . ? C24A C25A H25B 109.0 . . ? H25A C25A H25B 107.8 . . ? C25A C26A C27A 112.0(18) . . ? C25A C26A H26A 109.2 . . ? C27A C26A H26A 109.2 . . ? C25A C26A H26B 109.2 . . ? C27A C26A H26B 109.2 . . ? H26A C26A H26B 107.9 . . ? C22A C27A C26A 110.5(17) . . ? C22A C27A H27A 109.6 . . ? C26A C27A H27A 109.6 . . ? C22A C27A H27B 109.6 . . ? C26A C27A H27B 109.6 . . ? H27A C27A H27B 108.1 . . ? C27B C22B C23B 112(2) . . ? C27B C22B N22 118.5(17) . . ? C23B C22B N22 108.1(18) . . ? C27B C22B H22B 105.9 . . ? C23B C22B H22B 105.9 . . ? N22 C22B H22B 105.9 . . ? C22B C23B C24B 113(2) . . ? C22B C23B H23C 109.1 . . ? C24B C23B H23C 109.1 . . ? C22B C23B H23D 109.1 . . ? C24B C23B H23D 109.1 . . ? H23C C23B H23D 107.8 . . ? C25B C24B C23B 109.0(19) . . ? C25B C24B H24C 109.9 . . ? C23B C24B H24C 109.9 . . ? C25B C24B H24D 109.9 . . ? C23B C24B H24D 109.9 . . ? H24C C24B H24D 108.3 . . ? C24B C25B C26B 111(2) . . ? C24B C25B H25C 109.3 . . ? C26B C25B H25C 109.3 . . ? C24B C25B H25D 109.3 . . ? C26B C25B H25D 109.3 . . ? H25C C25B H25D 108.0 . . ? C25B C26B C27B 109.1(19) . . ? C25B C26B H26C 109.9 . . ? C27B C26B H26C 109.9 . . ? C25B C26B H26D 109.9 . . ? C27B C26B H26D 109.9 . . ? H26C C26B H26D 108.3 . . ? C22B C27B C26B 114(2) . . ? C22B C27B H27C 108.6 . . ? C26B C27B H27C 108.6 . . ? C22B C27B H27D 108.6 . . ? C26B C27B H27D 108.6 . . ? H27C C27B H27D 107.6 . . ? N3 C31A C36A 113.8(11) . . ? N3 C31A C32A 109.3(9) . . ? C36A C31A C32A 113.4(12) . . ? N3 C31A H31A 106.6 . . ? C36A C31A H31A 106.6 . . ? C32A C31A H31A 106.6 . . ? C33A C32A C31A 111.3(12) . . ? C33A C32A H32A 109.4 . . ? C31A C32A H32A 109.4 . . ? C33A C32A H32B 109.4 . . ? C31A C32A H32B 109.4 . . ? H32A C32A H32B 108.0 . . ? C32A C33A C34A 111.6(14) . . ? C32A C33A H33A 109.3 . . ? C34A C33A H33A 109.3 . . ? C32A C33A H33B 109.3 . . ? C34A C33A H33B 109.3 . . ? H33A C33A H33B 108.0 . . ? C35A C34A C33A 111.7(15) . . ? C35A C34A H34A 109.3 . . ? C33A C34A H34A 109.3 . . ? C35A C34A H34B 109.3 . . ? C33A C34A H34B 109.3 . . ? H34A C34A H34B 107.9 . . ? C36A C35A C34A 111.9(13) . . ? C36A C35A H35A 109.2 . . ? C34A C35A H35A 109.2 . . ? C36A C35A H35B 109.2 . . ? C34A C35A H35B 109.2 . . ? H35A C35A H35B 107.9 . . ? C31A C36A C35A 113.5(12) . . ? C31A C36A H36A 108.9 . . ? C35A C36A H36A 108.9 . . ? C31A C36A H36B 108.9 . . ? C35A C36A H36B 108.9 . . ? H36A C36A H36B 107.7 . . ? C33B C32B H32C 109.2 . . ? C33B C32B H32D 109.2 . . ? H32C C32B H32D 107.9 . . ? C32B C33B C34B 112(2) . . ? C32B C33B H33C 109.3 . . ? C34B C33B H33C 109.3 . . ? C32B C33B H33D 109.3 . . ? C34B C33B H33D 109.3 . . ? H33C C33B H33D 107.9 . . ? C33B C34B C35B 112(3) . . ? C33B C34B H34C 109.2 . . ? C35B C34B H34C 109.2 . . ? C33B C34B H34D 109.2 . . ? C35B C34B H34D 109.2 . . ? H34C C34B H34D 107.9 . . ? C36B C35B C34B 111(2) . . ? C36B C35B H35C 109.5 . . ? C34B C35B H35C 109.5 . . ? C36B C35B H35D 109.5 . . ? C34B C35B H35D 109.5 . . ? H35C C35B H35D 108.1 . . ? C35B C36B H36C 109.9 . . ? C35B C36B H36D 109.9 . . ? H36C C36B H36D 108.3 . . ? C56A C51A C52A 122.6(14) . . ? C56A C51A N5 117.2(11) . . ? C52A C51A N5 109.4(10) . . ? C56A C51A H51A 101.1 . . ? C52A C51A H51A 101.1 . . ? N5 C51A H51A 101.1 . . ? C51A C52A C53A 112.4(13) . . ? C51A C52A H52A 109.1 . . ? C53A C52A H52A 109.1 . . ? C51A C52A H52B 109.1 . . ? C53A C52A H52B 109.1 . . ? H52A C52A H52B 107.9 . . ? C54A C53A C52A 109.2(15) . . ? C54A C53A H53A 109.8 . . ? C52A C53A H53A 109.8 . . ? C54A C53A H53B 109.8 . . ? C52A C53A H53B 109.8 . . ? H53A C53A H53B 108.3 . . ? C55A C54A C53A 111.5(16) . . ? C55A C54A H54A 109.3 . . ? C53A C54A H54A 109.3 . . ? C55A C54A H54B 109.3 . . ? C53A C54A H54B 109.3 . . ? H54A C54A H54B 108.0 . . ? C54A C55A C56A 110.9(14) . . ? C54A C55A H55A 109.5 . . ? C56A C55A H55A 109.5 . . ? C54A C55A H55B 109.5 . . ? C56A C55A H55B 109.5 . . ? H55A C55A H55B 108.1 . . ? C51A C56A C55A 113.9(14) . . ? C51A C56A H56A 108.8 . . ? C55A C56A H56A 108.8 . . ? C51A C56A H56B 108.8 . . ? C55A C56A H56B 108.8 . . ? H56A C56A H56B 107.7 . . ? C53B C52B H52C 109.4 . . ? C53B C52B H52D 109.4 . . ? H52C C52B H52D 108.0 . . ? C54B C53B C52B 111.7(17) . . ? C54B C53B H53C 109.3 . . ? C52B C53B H53C 109.3 . . ? C54B C53B H53D 109.3 . . ? C52B C53B H53D 109.3 . . ? H53C C53B H53D 107.9 . . ? C55B C54B C53B 112.8(17) . . ? C55B C54B H54C 109.0 . . ? C53B C54B H54C 109.0 . . ? C55B C54B H54D 109.0 . . ? C53B C54B H54D 109.0 . . ? H54C C54B H54D 107.8 . . ? C54B C55B C56B 108.0(15) . . ? C54B C55B H55C 110.1 . . ? C56B C55B H55C 110.1 . . ? C54B C55B H55D 110.1 . . ? C56B C55B H55D 110.1 . . ? H55C C55B H55D 108.4 . . ? C55B C56B H56C 108.5 . . ? C55B C56B H56D 108.5 . . ? H56C C56B H56D 107.5 . . ? 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 C11 Au1 Au2 C21 109.6(4) . . . . ? C1 Au1 Au2 C21 -69.1(4) . . . . ? C11 Au1 Au2 C4 -72.3(4) . . . . ? C1 Au1 Au2 C4 109.0(4) . . . . ? C31A N3 C1 O1 -3.1(17) . . . . ? C31A N3 C1 Au1 176.6(9) . . . . ? C2 O1 C1 N3 178.1(11) . . . . ? C2 O1 C1 Au1 -1.7(15) . . . . ? C11 Au1 C1 N3 -107(7) . . . . ? Au2 Au1 C1 N3 49.2(10) . . . . ? C11 Au1 C1 O1 73(7) . . . . ? Au2 Au1 C1 O1 -131.1(10) . . . . ? C1 O1 C2 C3 165.9(12) . . . . ? C21 Au2 C4 N5 -179(100) . . . . ? Au1 Au2 C4 N5 103.6(9) . . . . ? C21 Au2 C4 N4 2(13) . . . . ? Au1 Au2 C4 N4 -75.2(8) . . . . ? N5 C4 N4 C41 179.4(10) . . . . ? Au2 C4 N4 C41 -1.8(14) . . . . ? N4 C4 N5 C51A -174.4(10) . . . . ? Au2 C4 N5 C51A 6.8(16) . . . . ? C1 Au1 C11 N15 -97(7) . . . . ? Au2 Au1 C11 N15 106.6(11) . . . . ? C1 Au1 C11 N12 81(7) . . . . ? Au2 Au1 C11 N12 -75.1(10) . . . . ? N15 C11 N12 N13 -0.4(13) . . . . ? Au1 C11 N12 N13 -179.1(8) . . . . ? N15 C11 N12 C12 178.0(11) . . . . ? Au1 C11 N12 C12 -0.7(17) . . . . ? C11 N12 N13 N14 0.7(14) . . . . ? C12 N12 N13 N14 -177.9(11) . . . . ? N12 N13 N14 N15 -0.7(14) . . . . ? N12 C11 N15 N14 0.0(12) . . . . ? Au1 C11 N15 N14 178.7(8) . . . . ? N13 N14 N15 C11 0.4(14) . . . . ? N13 N12 C12 C13 58.2(15) . . . . ? C11 N12 C12 C13 -120.0(13) . . . . ? N13 N12 C12 C17 -65.9(14) . . . . ? C11 N12 C12 C17 115.8(13) . . . . ? N12 C12 C13 C14 179.4(10) . . . . ? C17 C12 C13 C14 -56.1(14) . . . . ? C12 C13 C14 C15 55.0(15) . . . . ? C13 C14 C15 C16 -55.1(16) . . . . ? C14 C15 C16 C17 55.9(15) . . . . ? N12 C12 C17 C16 -177.7(9) . . . . ? C13 C12 C17 C16 57.9(13) . . . . ? C15 C16 C17 C12 -56.6(13) . . . . ? C4 Au2 C21 N25 -53(13) . . . . ? Au1 Au2 C21 N25 23.7(10) . . . . ? C4 Au2 C21 N22 127(12) . . . . ? Au1 Au2 C21 N22 -156.5(10) . . . . ? N25 C21 N22 N23 2.4(12) . . . . ? Au2 C21 N22 N23 -177.4(8) . . . . ? N25 C21 N22 C22A 161.0(12) . . . . ? Au2 C21 N22 C22A -18.8(18) . . . . ? N25 C21 N22 C22B -165.9(16) . . . . ? Au2 C21 N22 C22B 14(2) . . . . ? C21 N22 N23 N24 -2.5(13) . . . . ? C22A N22 N23 N24 -161.0(13) . . . . ? C22B N22 N23 N24 167.9(13) . . . . ? N22 N23 N24 N25 1.6(13) . . . . ? N22 C21 N25 N24 -1.4(12) . . . . ? Au2 C21 N25 N24 178.4(8) . . . . ? N23 N24 N25 C21 -0.1(13) . . . . ? C4 N4 C41 C42 155.2(10) . . . . ? C4 N4 C41 C46 -82.1(13) . . . . ? N4 C41 C42 C43 178.6(11) . . . . ? C46 C41 C42 C43 55.2(14) . . . . ? C41 C42 C43 C44 -57.5(16) . . . . ? C42 C43 C44 C45 56.0(15) . . . . ? C43 C44 C45 C46 -55.8(15) . . . . ? C44 C45 C46 C41 56.4(14) . . . . ? N4 C41 C46 C45 -177.9(9) . . . . ? C42 C41 C46 C45 -55.7(13) . . . . ? N23 N22 C22A C23A 13(3) . . . . ? C21 N22 C22A C23A -143(2) . . . . ? C22B N22 C22A C23A 98(4) . . . . ? N23 N22 C22A C27A -107.3(17) . . . . ? C21 N22 C22A C27A 97.0(19) . . . . ? C22B N22 C22A C27A -23(2) . . . . ? N22 C22A C23A C24A -177.7(18) . . . . ? C27A C22A C23A C24A -60(3) . . . . ? C22A C23A C24A C25A 55(3) . . . . ? C23A C24A C25A C26A -50(3) . . . . ? C24A C25A C26A C27A 51(3) . . . . ? N22 C22A C27A C26A -176.8(18) . . . . ? C23A C22A C27A C26A 59(3) . . . . ? C25A C26A C27A C22A -55(3) . . . . ? N23 N22 C22B C27B -155(2) . . . . ? C21 N22 C22B C27B 12(3) . . . . ? C22A N22 C22B C27B 93(4) . . . . ? N23 N22 C22B C23B 76(3) . . . . ? C21 N22 C22B C23B -116(2) . . . . ? C22A N22 C22B C23B -35(3) . . . . ? C27B C22B C23B C24B 53(4) . . . . ? N22 C22B C23B C24B -175(2) . . . . ? C22B C23B C24B C25B -57(4) . . . . ? C23B C24B C25B C26B 59(3) . . . . ? C24B C25B C26B C27B -56(3) . . . . ? C23B C22B C27B C26B -51(4) . . . . ? N22 C22B C27B C26B -178(2) . . . . ? C25B C26B C27B C22B 53(4) . . . . ? C1 N3 C31A C36A -79.1(16) . . . . ? C1 N3 C31A C32A 152.9(13) . . . . ? N3 C31A C32A C33A 179.4(13) . . . . ? C36A C31A C32A C33A 51.2(19) . . . . ? C31A C32A C33A C34A -53(2) . . . . ? C32A C33A C34A C35A 55(2) . . . . ? C33A C34A C35A C36A -53(2) . . . . ? N3 C31A C36A C35A -176.5(12) . . . . ? C32A C31A C36A C35A -50.7(18) . . . . ? C34A C35A C36A C31A 51.5(19) . . . . ? C32B C33B C34B C35B -52(5) . . . . ? C33B C34B C35B C36B 58(4) . . . . ? C4 N5 C51A C56A 68.3(18) . . . . ? C4 N5 C51A C52A -146.4(14) . . . . ? C56A C51A C52A C53A -42(3) . . . . ? N5 C51A C52A C53A 175.1(16) . . . . ? C51A C52A C53A C54A 48(3) . . . . ? C52A C53A C54A C55A -57(2) . . . . ? C53A C54A C55A C56A 55(2) . . . . ? C52A C51A C56A C55A 40(3) . . . . ? N5 C51A C56A C55A -180.0(14) . . . . ? C54A C55A C56A C51A -44(2) . . . . ? C52B C53B C54B C55B -54(3) . . . . ? C53B C54B C55B C56B 50(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.108 _refine_diff_density_min -2.521 _refine_diff_density_rms 0.200 #===END data_compound_5 _database_code_depnum_ccdc_archive 'CCDC 734735' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H27 Au F3 N4 O3 P S' _chemical_formula_weight 796.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 '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 monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 22.829(2) _cell_length_b 12.0611(12) _cell_length_c 23.755(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.286(2) _cell_angle_gamma 90.00 _cell_volume 6052.3(10) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6582 _cell_measurement_theta_min 2.306 _cell_measurement_theta_max 25.277 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.748 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3120 _exptl_absorpt_coefficient_mu 5.039 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3825 _exptl_absorpt_correction_T_max 0.6327 _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31715 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_sigmaI/netI 0.0554 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.96 _diffrn_reflns_theta_max 25.34 _reflns_number_total 11034 _reflns_number_gt 8094 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. Due to the low quality of the crystals only gold, sulfur and phosphorous atoms were refined anisotropically. Five- and six-membered rings were restrained to be ideal penta- or hexagons respectively. This structure is only intended to give an idea of the connectivity of the compound. Any more detailed discussion of the geometric features is subject to extreme caution. ; _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^)+(0.1046P)^2^+276.2091P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11034 _refine_ls_number_parameters 253 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1445 _refine_ls_R_factor_gt 0.1114 _refine_ls_wR_factor_ref 0.2840 _refine_ls_wR_factor_gt 0.2580 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.000 _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 0.47031(4) 0.57842(5) 0.17987(3) 0.0463(2) Uani 1 1 d . . . Au2 Au 0.06609(4) 0.70183(6) 0.32513(5) 0.0777(4) Uani 1 1 d . . . P2 P 0.3729(3) 0.5513(4) 0.1055(2) 0.0565(15) Uani 1 1 d . . . P3 P 0.0736(3) 0.7392(4) 0.4209(4) 0.080(2) Uani 1 1 d . . . O1 O 0.4391(6) 0.5413(11) 0.2989(6) 0.056(3) Uiso 1 1 d D . . O2 O 0.4527(7) 0.3429(13) 0.3059(7) 0.074(4) Uiso 1 1 d D . . O3 O 0.5419(7) 0.4651(14) 0.3550(7) 0.079(4) Uiso 1 1 d D . . S1 S 0.4754(3) 0.4482(4) 0.3316(2) 0.0575(14) Uani 1 1 d D . . C101 C 0.4552(8) 0.4446(17) 0.4022(9) 0.071(6) Uiso 1 1 d D . . F1 F 0.4879(6) 0.3626(11) 0.4368(6) 0.073(3) Uiso 1 1 d D . . F2 F 0.4724(7) 0.5429(13) 0.4300(7) 0.096(4) Uiso 1 1 d D . . F3 F 0.3976(8) 0.4370(14) 0.3883(7) 0.111(5) Uiso 1 1 d D . . O4 O 0.1289(14) 0.375(3) 0.3721(10) 0.50(5) Uiso 1 1 d D . . O5 O 0.1165(11) 0.4322(18) 0.2707(12) 0.219(16) Uiso 1 1 d D . . O6 O 0.0857(8) 0.2476(13) 0.2892(8) 0.097(6) Uiso 1 1 d D . . S2 S 0.1229(3) 0.3435(6) 0.3120(6) 0.160(6) Uani 1 1 d D . . C202 C 0.2065(9) 0.2957(18) 0.3248(10) 0.104(9) Uiso 1 1 d D . . F4 F 0.2451(8) 0.376(2) 0.3542(13) 0.254(16) Uiso 1 1 d D . . F5 F 0.2169(11) 0.202(2) 0.3577(14) 0.258(16) Uiso 1 1 d D . . F6 F 0.2106(11) 0.271(2) 0.2761(11) 0.211(12) Uiso 1 1 d D . . C1 C 0.5599(9) 0.5907(15) 0.2428(8) 0.046(4) Uiso 1 1 d . . . N2 N 0.6105(8) 0.5372(14) 0.2418(8) 0.057(4) Uiso 1 1 d . . . N3 N 0.6644(9) 0.5623(16) 0.2901(9) 0.069(5) Uiso 1 1 d . . . N4 N 0.6467(9) 0.6331(16) 0.3219(9) 0.069(5) Uiso 1 1 d . . . N5 N 0.5842(7) 0.6527(12) 0.2935(7) 0.046(3) Uiso 1 1 d . . . C6 C 0.5534(8) 0.7269(15) 0.3195(8) 0.047(4) Uiso 1 1 d . . . H6A H 0.5746 0.7256 0.3639 0.070 Uiso 1 1 calc R . . H6B H 0.5091 0.7045 0.3079 0.070 Uiso 1 1 calc R . . H6C H 0.5551 0.8021 0.3045 0.070 Uiso 1 1 calc R . . C11 C 0.3742(7) 0.4268(11) 0.0628(7) 0.061(5) Uiso 1 1 d G . . C12 C 0.3204(6) 0.3612(14) 0.0380(8) 0.079(7) Uiso 1 1 d G . . H12 H 0.2818 0.3836 0.0410 0.095 Uiso 1 1 calc R . . C13 C 0.3230(7) 0.2628(13) 0.0086(8) 0.096(8) Uiso 1 1 d G . . H13 H 0.2863 0.2179 -0.0084 0.116 Uiso 1 1 calc R . . C14 C 0.3795(9) 0.2300(11) 0.0041(8) 0.094(8) Uiso 1 1 d G . . H14 H 0.3813 0.1627 -0.0160 0.112 Uiso 1 1 calc R . . C15 C 0.4332(7) 0.2956(14) 0.0289(8) 0.090(8) Uiso 1 1 d G . . H15 H 0.4718 0.2731 0.0259 0.108 Uiso 1 1 calc R . . C16 C 0.4306(6) 0.3940(12) 0.0583(7) 0.071(6) Uiso 1 1 d G . . H16 H 0.4673 0.4388 0.0753 0.085 Uiso 1 1 calc R . . C21 C 0.3464(6) 0.6632(10) 0.0507(6) 0.056(5) Uiso 1 1 d G . . C22 C 0.3752(6) 0.7663(11) 0.0665(5) 0.059(5) Uiso 1 1 d G . . H22 H 0.4087 0.7763 0.1049 0.071 Uiso 1 1 calc R . . C23 C 0.3549(7) 0.8547(9) 0.0262(7) 0.077(7) Uiso 1 1 d G . . H23 H 0.3746 0.9251 0.0370 0.092 Uiso 1 1 calc R . . C24 C 0.3058(7) 0.8400(11) -0.0299(6) 0.078(7) Uiso 1 1 d G . . H24 H 0.2920 0.9004 -0.0575 0.094 Uiso 1 1 calc R . . C25 C 0.2770(6) 0.7369(12) -0.0457(5) 0.073(6) Uiso 1 1 d G . . H25 H 0.2435 0.7268 -0.0841 0.087 Uiso 1 1 calc R . . C26 C 0.2973(6) 0.6485(10) -0.0054(6) 0.067(6) Uiso 1 1 d G . . H26 H 0.2777 0.5780 -0.0162 0.080 Uiso 1 1 calc R . . C31 C 0.3117(6) 0.5269(12) 0.1351(6) 0.052(5) Uiso 1 1 d G . . C32 C 0.2519(7) 0.5745(12) 0.1097(6) 0.073(6) Uiso 1 1 d G . . H32 H 0.2422 0.6232 0.0759 0.088 Uiso 1 1 calc R . . C33 C 0.2065(5) 0.5509(13) 0.1337(7) 0.081(7) Uiso 1 1 d G . . H33 H 0.1656 0.5835 0.1163 0.097 Uiso 1 1 calc R . . C34 C 0.2208(6) 0.4797(14) 0.1831(7) 0.078(7) Uiso 1 1 d G . . H34 H 0.1897 0.4636 0.1995 0.093 Uiso 1 1 calc R . . C35 C 0.2806(7) 0.4320(12) 0.2085(6) 0.079(7) Uiso 1 1 d G . . H35 H 0.2903 0.3833 0.2423 0.095 Uiso 1 1 calc R . . C36 C 0.3260(5) 0.4556(12) 0.1845(6) 0.063(5) Uiso 1 1 d G . . H36 H 0.3669 0.4230 0.2019 0.075 Uiso 1 1 calc R . . C41 C 0.6115(6) 0.4629(10) 0.1958(5) 0.060(5) Uiso 1 1 d G . . C42 C 0.6099(7) 0.3490(10) 0.2041(6) 0.064(5) Uiso 1 1 d G . . C43 C 0.6057(7) 0.2770(9) 0.1571(7) 0.084(7) Uiso 1 1 d G . . H43 H 0.6046 0.1992 0.1627 0.100 Uiso 1 1 calc R . . C44 C 0.6033(8) 0.3189(11) 0.1017(6) 0.091(8) Uiso 1 1 d G . . H44 H 0.6004 0.2697 0.0695 0.109 Uiso 1 1 calc R . . C45 C 0.6049(7) 0.4327(11) 0.0933(5) 0.094(8) Uiso 1 1 d G . . H45 H 0.6032 0.4613 0.0555 0.113 Uiso 1 1 calc R . . C46 C 0.6090(5) 0.5047(9) 0.1404(5) 0.079(7) Uiso 1 1 d G . . C47 C 0.6136(9) 0.6330(9) 0.1340(8) 0.076(7) Uiso 1 1 d G . . H47A H 0.6077 0.6513 0.0920 0.114 Uiso 1 1 calc R . . H47B H 0.6553 0.6589 0.1617 0.114 Uiso 1 1 calc R . . H47C H 0.5806 0.6694 0.1444 0.114 Uiso 1 1 calc R . . C48 C 0.6152(10) 0.3031(17) 0.2661(9) 0.057(5) Uiso 1 1 d . . . H48A H 0.6131 0.2220 0.2643 0.086 Uiso 1 1 calc R . . H48B H 0.5803 0.3319 0.2763 0.086 Uiso 1 1 calc R . . H48C H 0.6557 0.3262 0.2973 0.086 Uiso 1 1 calc R . . C51 C 0.1315(6) 0.6553(12) 0.4787(6) 0.062(5) Uiso 1 1 d G . . C52 C 0.1530(7) 0.6869(11) 0.5395(7) 0.079(7) Uiso 1 1 d G . . H52 H 0.1360 0.7510 0.5510 0.095 Uiso 1 1 calc R . . C53 C 0.1993(8) 0.6248(14) 0.5834(5) 0.085(7) Uiso 1 1 d G . . H53 H 0.2140 0.6464 0.6250 0.102 Uiso 1 1 calc R . . C54 C 0.2242(7) 0.5310(13) 0.5666(6) 0.080(7) Uiso 1 1 d G . . H54 H 0.2558 0.4886 0.5967 0.096 Uiso 1 1 calc R . . C55 C 0.2027(7) 0.4994(11) 0.5059(7) 0.081(7) Uiso 1 1 d G . . H55 H 0.2197 0.4353 0.4944 0.098 Uiso 1 1 calc R . . C56 C 0.1564(7) 0.5615(13) 0.4619(5) 0.076(7) Uiso 1 1 d G . . H56 H 0.1418 0.5399 0.4204 0.092 Uiso 1 1 calc R . . C61 C 0.0951(8) 0.8813(11) 0.4416(8) 0.072(6) Uiso 1 1 d G . . C62 C 0.1338(8) 0.9337(14) 0.4166(7) 0.090(8) Uiso 1 1 d G . . H62 H 0.1490 0.8938 0.3903 0.108 Uiso 1 1 calc R . . C63 C 0.1503(8) 1.0443(15) 0.4299(8) 0.100(9) Uiso 1 1 d G . . H63 H 0.1767 1.0801 0.4128 0.120 Uiso 1 1 calc R . . C64 C 0.1281(8) 1.1026(11) 0.4682(8) 0.094(8) Uiso 1 1 d G . . H64 H 0.1393 1.1782 0.4773 0.112 Uiso 1 1 calc R . . C65 C 0.0893(8) 1.0502(13) 0.4933(7) 0.077(7) Uiso 1 1 d G . . H65 H 0.0742 1.0901 0.5195 0.092 Uiso 1 1 calc R . . C66 C 0.0728(7) 0.9396(13) 0.4799(7) 0.078(7) Uiso 1 1 d G . . H66 H 0.0464 0.9038 0.4971 0.093 Uiso 1 1 calc R . . C71 C -0.0023(6) 0.7178(14) 0.4269(7) 0.068(6) Uiso 1 1 d G . . C72 C -0.0094(7) 0.6563(14) 0.4734(7) 0.089(8) Uiso 1 1 d G . . H72 H 0.0267 0.6262 0.5048 0.107 Uiso 1 1 calc R . . C73 C -0.0694(9) 0.6391(15) 0.4740(7) 0.103(9) Uiso 1 1 d G . . H73 H -0.0743 0.5971 0.5058 0.124 Uiso 1 1 calc R . . C74 C -0.1222(6) 0.6832(16) 0.4280(9) 0.102(9) Uiso 1 1 d G . . H74 H -0.1632 0.6714 0.4284 0.122 Uiso 1 1 calc R . . C75 C -0.1151(6) 0.7446(15) 0.3815(7) 0.083(7) Uiso 1 1 d G . . H75 H -0.1512 0.7748 0.3501 0.099 Uiso 1 1 calc R . . C76 C -0.0551(7) 0.7619(13) 0.3810(6) 0.075(6) Uiso 1 1 d G . . H76 H -0.0503 0.8039 0.3492 0.090 Uiso 1 1 calc R . . C81 C 0.1197(8) 0.7799(17) 0.2156(9) 0.094(8) Uiso 1 1 d G . . C82 C 0.0926(10) 0.876(2) 0.1844(10) 0.26(3) Uiso 1 1 d G . . C83 C 0.1267(14) 0.9746(18) 0.1967(12) 0.171(18) Uiso 1 1 d G . . H83 H 0.1082 1.0404 0.1753 0.205 Uiso 1 1 calc R . . C84 C 0.1880(14) 0.9769(14) 0.2403(13) 0.20(2) Uiso 1 1 d G . . H84 H 0.2114 1.0443 0.2487 0.244 Uiso 1 1 calc R . . C85 C 0.2152(9) 0.8807(15) 0.2715(10) 0.152(15) Uiso 1 1 d G . . H85 H 0.2571 0.8823 0.3013 0.182 Uiso 1 1 calc R . . C86 C 0.1810(7) 0.7822(13) 0.2592(6) 0.106(10) Uiso 1 1 d G . . C87 C 0.2166(9) 0.6829(15) 0.2932(9) 0.073(6) Uiso 1 1 d G . . H87A H 0.2601 0.7045 0.3184 0.109 Uiso 1 1 calc R . . H87B H 0.2173 0.6257 0.2642 0.109 Uiso 1 1 calc R . . H87C H 0.1956 0.6537 0.3192 0.109 Uiso 1 1 calc R . . C88 C 0.025(2) 0.874(4) 0.130(2) 0.19(2) Uiso 1 1 d . . . H88A H 0.0092 0.7970 0.1225 0.281 Uiso 1 1 calc R . . H88B H 0.0286 0.9026 0.0926 0.281 Uiso 1 1 calc R . . H88C H -0.0051 0.9194 0.1401 0.281 Uiso 1 1 calc R . . C91 C 0.0496(11) 0.6491(19) 0.2401(8) 0.124(12) Uiso 1 1 d G . . N92 N 0.0801(10) 0.6980(16) 0.2041(10) 0.118(9) Uiso 1 1 d G . . N93 N 0.0610(11) 0.639(2) 0.1482(9) 0.115(8) Uiso 1 1 d G . . N94 N 0.0187(12) 0.5540(19) 0.1496(10) 0.202(18) Uiso 1 1 d G . . N95 N 0.0116(10) 0.5601(17) 0.2064(10) 0.162(13) Uiso 1 1 d G . . C96 C -0.0145(14) 0.520(3) 0.2326(15) 0.25(3) Uiso 1 1 d G . . H96A H -0.0446 0.5735 0.2376 0.375 Uiso 1 1 calc R . . H96B H 0.0158 0.4975 0.2727 0.375 Uiso 1 1 calc R . . H96C H -0.0374 0.4552 0.2104 0.375 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0916(6) 0.0328(4) 0.0272(3) 0.0011(3) 0.0369(3) 0.0123(3) Au2 0.0567(5) 0.0161(3) 0.1234(8) 0.0087(4) -0.0076(5) 0.0003(3) P2 0.107(4) 0.033(2) 0.032(2) -0.0081(19) 0.029(3) 0.017(3) P3 0.059(3) 0.022(2) 0.129(6) 0.013(3) 0.002(4) -0.017(2) S1 0.122(5) 0.031(2) 0.039(2) -0.0019(18) 0.052(3) -0.011(2) S2 0.082(5) 0.070(5) 0.353(17) -0.086(8) 0.112(8) -0.050(4) _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 C1 2.031(18) . ? Au1 P2 2.279(6) . ? Au2 C91 2.013(17) . ? Au2 P3 2.260(9) . ? P2 C21 1.811(11) . ? P2 C31 1.811(12) . ? P2 C11 1.818(12) . ? P3 C61 1.800(13) . ? P3 C71 1.810(14) . ? P3 C51 1.813(13) . ? O1 S1 1.436(14) . ? O2 S1 1.420(15) . ? O3 S1 1.419(14) . ? S1 C101 1.90(2) . ? C101 F3 1.23(2) . ? C101 F1 1.32(2) . ? C101 F2 1.34(2) . ? O4 S2 1.434(15) . ? O5 S2 1.421(16) . ? O6 S2 1.417(14) . ? S2 C202 1.90(2) . ? C202 F6 1.23(2) . ? C202 F4 1.32(2) . ? C202 F5 1.34(2) . ? C1 N2 1.33(2) . ? C1 N5 1.35(2) . ? N2 N3 1.36(2) . ? N2 C41 1.421(19) . ? N3 N4 1.30(2) . ? N4 N5 1.35(2) . ? N5 C6 1.42(2) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C11 C12 1.3900 . ? C11 C16 1.3900 . ? C12 C13 1.3900 . ? C12 H12 0.9500 . ? C13 C14 1.3900 . ? C13 H13 0.9500 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 C48 1.53(2) . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 C47 1.5622 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C52 C53 1.3900 . ? C52 H52 0.9500 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 C55 1.3900 . ? C54 H54 0.9500 . ? C55 C56 1.3900 . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C62 C63 1.3900 . ? C62 H62 0.9500 . ? C63 C64 1.3900 . ? C63 H63 0.9500 . ? C64 C65 1.3900 . ? C64 H64 0.9500 . ? C65 C66 1.3900 . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C71 C72 1.3900 . ? C71 C76 1.3900 . ? C72 C73 1.3900 . ? C72 H72 0.9500 . ? C73 C74 1.3900 . ? C73 H73 0.9500 . ? C74 C75 1.3900 . ? C74 H74 0.9500 . ? C75 C76 1.3900 . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C81 N92 1.30(2) . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C82 C83 1.3900 . ? C82 C88 1.60(5) . ? C83 C84 1.3900 . ? C83 H83 0.9500 . ? C84 C85 1.3900 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 H85 0.9500 . ? C86 C87 1.4996 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C91 N92 1.4200 . ? C91 N95 1.4200 . ? N92 N93 1.4200 . ? N93 N94 1.4200 . ? N94 N95 1.4200 . ? N95 C96 1.1194 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 P2 174.7(5) . . ? C91 Au2 P3 170.7(7) . . ? C21 P2 C31 107.7(7) . . ? C21 P2 C11 106.7(7) . . ? C31 P2 C11 105.0(7) . . ? C21 P2 Au1 114.3(5) . . ? C31 P2 Au1 113.0(5) . . ? C11 P2 Au1 109.5(5) . . ? C61 P3 C71 106.5(9) . . ? C61 P3 C51 106.2(8) . . ? C71 P3 C51 107.8(8) . . ? C61 P3 Au2 112.0(6) . . ? C71 P3 Au2 110.0(6) . . ? C51 P3 Au2 114.0(6) . . ? O3 S1 O2 117.4(9) . . ? O3 S1 O1 114.3(9) . . ? O2 S1 O1 115.2(9) . . ? O3 S1 C101 103.8(7) . . ? O2 S1 C101 100.8(9) . . ? O1 S1 C101 102.2(8) . . ? F3 C101 F1 113.9(19) . . ? F3 C101 F2 106.2(17) . . ? F1 C101 F2 111.4(16) . . ? F3 C101 S1 111.0(14) . . ? F1 C101 S1 107.3(13) . . ? F2 C101 S1 106.9(14) . . ? O6 S2 O5 117.4(11) . . ? O6 S2 O4 114.7(11) . . ? O5 S2 O4 115.5(11) . . ? O6 S2 C202 103.5(8) . . ? O5 S2 C202 100.0(10) . . ? O4 S2 C202 102.2(10) . . ? F6 C202 F4 114(2) . . ? F6 C202 F5 106.3(18) . . ? F4 C202 F5 112.1(17) . . ? F6 C202 S2 110.7(15) . . ? F4 C202 S2 106.8(13) . . ? F5 C202 S2 107.0(15) . . ? N2 C1 N5 102.8(16) . . ? N2 C1 Au1 126.1(14) . . ? N5 C1 Au1 131.1(13) . . ? C1 N2 N3 112.9(17) . . ? C1 N2 C41 126.0(16) . . ? N3 N2 C41 121.1(16) . . ? N4 N3 N2 104.9(17) . . ? N3 N4 N5 109.1(17) . . ? C1 N5 N4 110.4(15) . . ? C1 N5 C6 129.6(16) . . ? N4 N5 C6 120.0(15) . . ? N5 C6 H6A 109.5 . . ? N5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C12 C11 C16 120.0 . . ? C12 C11 P2 120.6(9) . . ? C16 C11 P2 119.3(9) . . ? C11 C12 C13 120.0 . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C11 120.0 . . ? C15 C16 H16 120.0 . . ? C11 C16 H16 120.0 . . ? C22 C21 C26 120.0 . . ? C22 C21 P2 118.5(8) . . ? C26 C21 P2 121.5(8) . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C26 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C21 120.0 . . ? C25 C26 H26 120.0 . . ? C21 C26 H26 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P2 122.6(8) . . ? C36 C31 P2 117.4(8) . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 C34 120.0 . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C42 C41 C46 120.0 . . ? C42 C41 N2 120.3(10) . . ? C46 C41 N2 119.5(10) . . ? C41 C42 C43 120.0 . . ? C41 C42 C48 119.8(11) . . ? C43 C42 C48 120.2(11) . . ? C44 C43 C42 120.0 . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 C47 121.9 . . ? C41 C46 C47 118.1 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C42 C48 H48A 109.5 . . ? C42 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C42 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C52 C51 C56 120.0 . . ? C52 C51 P3 120.2(9) . . ? C56 C51 P3 119.8(9) . . ? C53 C52 C51 120.0 . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C52 C53 C54 120.0 . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C55 C54 C53 120.0 . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C54 C55 C56 120.0 . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C55 C56 C51 120.0 . . ? C55 C56 H56 120.0 . . ? C51 C56 H56 120.0 . . ? C62 C61 C66 120.0 . . ? C62 C61 P3 117.8(10) . . ? C66 C61 P3 122.1(10) . . ? C63 C62 C61 120.0 . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C65 C64 C63 120.0 . . ? C65 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? C66 C65 C64 120.0 . . ? C66 C65 H65 120.0 . . ? C64 C65 H65 120.0 . . ? C65 C66 C61 120.0 . . ? C65 C66 H66 120.0 . . ? C61 C66 H66 120.0 . . ? C72 C71 C76 120.0 . . ? C72 C71 P3 122.9(10) . . ? C76 C71 P3 117.0(10) . . ? C71 C72 C73 120.0 . . ? C71 C72 H72 120.0 . . ? C73 C72 H72 120.0 . . ? C72 C73 C74 120.0 . . ? C72 C73 H73 120.0 . . ? C74 C73 H73 120.0 . . ? C73 C74 C75 120.0 . . ? C73 C74 H74 120.0 . . ? C75 C74 H74 120.0 . . ? C76 C75 C74 120.0 . . ? C76 C75 H75 120.0 . . ? C74 C75 H75 120.0 . . ? C75 C76 C71 120.0 . . ? C75 C76 H76 120.0 . . ? C71 C76 H76 120.0 . . ? N92 C81 C82 112.9(16) . . ? N92 C81 C86 126.6(16) . . ? C82 C81 C86 120.0 . . ? C81 C82 C83 120.0 . . ? C81 C82 C88 121(2) . . ? C83 C82 C88 119(2) . . ? C84 C83 C82 120.0 . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 C85 120.0 . . ? C83 C84 H84 120.0 . . ? C85 C84 H84 120.0 . . ? C86 C85 C84 120.0 . . ? C86 C85 H85 120.0 . . ? C84 C85 H85 120.0 . . ? C85 C86 C81 120.0 . . ? C85 C86 C87 115.0 . . ? C81 C86 C87 124.9 . . ? C86 C87 H87A 109.5 . . ? C86 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C86 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C82 C88 H88A 109.5 . . ? C82 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C82 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? N92 C91 N95 108.0 . . ? N92 C91 Au2 121.7(13) . . ? N95 C91 Au2 130.2(13) . . ? C81 N92 N93 121(2) . . ? C81 N92 C91 131(2) . . ? N93 N92 C91 108.0 . . ? N92 N93 N94 108.0 . . ? N95 N94 N93 108.0 . . ? C96 N95 N94 141.5 . . ? C96 N95 C91 110.5 . . ? N94 N95 C91 108.0 . . ? N95 C96 H96A 109.5 . . ? N95 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? N95 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? 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 C1 Au1 P2 C21 -113(6) . . . . ? C1 Au1 P2 C31 123(6) . . . . ? C1 Au1 P2 C11 6(6) . . . . ? C91 Au2 P3 C61 -154(4) . . . . ? C91 Au2 P3 C71 -36(5) . . . . ? C91 Au2 P3 C51 85(4) . . . . ? O3 S1 C101 F3 175.8(16) . . . . ? O2 S1 C101 F3 -62.3(17) . . . . ? O1 S1 C101 F3 56.7(17) . . . . ? O3 S1 C101 F1 -59.2(15) . . . . ? O2 S1 C101 F1 62.7(14) . . . . ? O1 S1 C101 F1 -178.3(13) . . . . ? O3 S1 C101 F2 60.4(14) . . . . ? O2 S1 C101 F2 -177.7(13) . . . . ? O1 S1 C101 F2 -58.7(13) . . . . ? O6 S2 C202 F6 64(2) . . . . ? O5 S2 C202 F6 -57(2) . . . . ? O4 S2 C202 F6 -176(2) . . . . ? O6 S2 C202 F4 -171.3(18) . . . . ? O5 S2 C202 F4 67(2) . . . . ? O4 S2 C202 F4 -52(2) . . . . ? O6 S2 C202 F5 -51.1(18) . . . . ? O5 S2 C202 F5 -172.6(19) . . . . ? O4 S2 C202 F5 68(2) . . . . ? P2 Au1 C1 N2 10(7) . . . . ? P2 Au1 C1 N5 -172(4) . . . . ? N5 C1 N2 N3 1(2) . . . . ? Au1 C1 N2 N3 179.8(13) . . . . ? N5 C1 N2 C41 -177.5(15) . . . . ? Au1 C1 N2 C41 1(3) . . . . ? C1 N2 N3 N4 0(2) . . . . ? C41 N2 N3 N4 178.7(16) . . . . ? N2 N3 N4 N5 -1(2) . . . . ? N2 C1 N5 N4 -2(2) . . . . ? Au1 C1 N5 N4 179.6(14) . . . . ? N2 C1 N5 C6 -179.2(17) . . . . ? Au1 C1 N5 C6 2(3) . . . . ? N3 N4 N5 C1 2(2) . . . . ? N3 N4 N5 C6 179.6(17) . . . . ? C21 P2 C11 C12 -88.1(10) . . . . ? C31 P2 C11 C12 26.1(11) . . . . ? Au1 P2 C11 C12 147.7(8) . . . . ? C21 P2 C11 C16 95.7(10) . . . . ? C31 P2 C11 C16 -150.1(9) . . . . ? Au1 P2 C11 C16 -28.5(10) . . . . ? C16 C11 C12 C13 0.0 . . . . ? P2 C11 C12 C13 -176.2(12) . . . . ? C11 C12 C13 C14 0.0 . . . . ? C12 C13 C14 C15 0.0 . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C11 0.0 . . . . ? C12 C11 C16 C15 0.0 . . . . ? P2 C11 C16 C15 176.2(12) . . . . ? C31 P2 C21 C22 107.4(9) . . . . ? C11 P2 C21 C22 -140.2(8) . . . . ? Au1 P2 C21 C22 -19.1(9) . . . . ? C31 P2 C21 C26 -70.9(10) . . . . ? C11 P2 C21 C26 41.5(10) . . . . ? Au1 P2 C21 C26 162.6(6) . . . . ? C26 C21 C22 C23 0.0 . . . . ? P2 C21 C22 C23 -178.3(11) . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C21 0.0 . . . . ? C22 C21 C26 C25 0.0 . . . . ? P2 C21 C26 C25 178.3(11) . . . . ? C21 P2 C31 C32 10.6(10) . . . . ? C11 P2 C31 C32 -102.8(10) . . . . ? Au1 P2 C31 C32 137.9(7) . . . . ? C21 P2 C31 C36 -170.6(8) . . . . ? C11 P2 C31 C36 75.9(10) . . . . ? Au1 P2 C31 C36 -43.4(9) . . . . ? C36 C31 C32 C33 0.0 . . . . ? P2 C31 C32 C33 178.7(11) . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C34 C35 C36 C31 0.0 . . . . ? C32 C31 C36 C35 0.0 . . . . ? P2 C31 C36 C35 -178.8(11) . . . . ? C1 N2 C41 C42 -99.0(18) . . . . ? N3 N2 C41 C42 82.5(18) . . . . ? C1 N2 C41 C46 76(2) . . . . ? N3 N2 C41 C46 -102.7(18) . . . . ? C46 C41 C42 C43 0.0 . . . . ? N2 C41 C42 C43 174.8(14) . . . . ? C46 C41 C42 C48 177.6(15) . . . . ? N2 C41 C42 C48 -7.6(15) . . . . ? C41 C42 C43 C44 0.0 . . . . ? C48 C42 C43 C44 -177.6(15) . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C41 0.0 . . . . ? C44 C45 C46 C47 177.7 . . . . ? C42 C41 C46 C45 0.0 . . . . ? N2 C41 C46 C45 -174.9(14) . . . . ? C42 C41 C46 C47 -177.7 . . . . ? N2 C41 C46 C47 7.4(14) . . . . ? C61 P3 C51 C52 39.7(12) . . . . ? C71 P3 C51 C52 -74.1(11) . . . . ? Au2 P3 C51 C52 163.5(7) . . . . ? C61 P3 C51 C56 -137.7(10) . . . . ? C71 P3 C51 C56 108.5(10) . . . . ? Au2 P3 C51 C56 -13.9(10) . . . . ? C56 C51 C52 C53 0.0 . . . . ? P3 C51 C52 C53 -177.4(12) . . . . ? C51 C52 C53 C54 0.0 . . . . ? C52 C53 C54 C55 0.0 . . . . ? C53 C54 C55 C56 0.0 . . . . ? C54 C55 C56 C51 0.0 . . . . ? C52 C51 C56 C55 0.0 . . . . ? P3 C51 C56 C55 177.4(12) . . . . ? C71 P3 C61 C62 -152.1(10) . . . . ? C51 P3 C61 C62 93.2(10) . . . . ? Au2 P3 C61 C62 -31.8(10) . . . . ? C71 P3 C61 C66 26.2(12) . . . . ? C51 P3 C61 C66 -88.6(11) . . . . ? Au2 P3 C61 C66 146.4(8) . . . . ? C66 C61 C62 C63 0.0 . . . . ? P3 C61 C62 C63 178.3(13) . . . . ? C61 C62 C63 C64 0.0 . . . . ? C62 C63 C64 C65 0.0 . . . . ? C63 C64 C65 C66 0.0 . . . . ? C64 C65 C66 C61 0.0 . . . . ? C62 C61 C66 C65 0.0 . . . . ? P3 C61 C66 C65 -178.2(13) . . . . ? C61 P3 C71 C72 -107.2(11) . . . . ? C51 P3 C71 C72 6.5(13) . . . . ? Au2 P3 C71 C72 131.3(9) . . . . ? C61 P3 C71 C76 75.5(11) . . . . ? C51 P3 C71 C76 -170.8(9) . . . . ? Au2 P3 C71 C76 -46.0(10) . . . . ? C76 C71 C72 C73 0.0 . . . . ? P3 C71 C72 C73 -177.2(13) . . . . ? C71 C72 C73 C74 0.0 . . . . ? C72 C73 C74 C75 0.0 . . . . ? C73 C74 C75 C76 0.0 . . . . ? C74 C75 C76 C71 0.0 . . . . ? C72 C71 C76 C75 0.0 . . . . ? P3 C71 C76 C75 177.4(13) . . . . ? N92 C81 C82 C83 173(2) . . . . ? C86 C81 C82 C83 0.0 . . . . ? N92 C81 C82 C88 -13(3) . . . . ? C86 C81 C82 C88 174(3) . . . . ? C81 C82 C83 C84 0.0 . . . . ? C88 C82 C83 C84 -174(3) . . . . ? C82 C83 C84 C85 0.0 . . . . ? C83 C84 C85 C86 0.0 . . . . ? C84 C85 C86 C81 0.0 . . . . ? C84 C85 C86 C87 176.7 . . . . ? N92 C81 C86 C85 -172(3) . . . . ? C82 C81 C86 C85 0.0 . . . . ? N92 C81 C86 C87 12(3) . . . . ? C82 C81 C86 C87 -176.4 . . . . ? P3 Au2 C91 N92 -179(4) . . . . ? P3 Au2 C91 N95 -2(6) . . . . ? C82 C81 N92 N93 75(2) . . . . ? C86 C81 N92 N93 -112(2) . . . . ? C82 C81 N92 C91 -106.0(18) . . . . ? C86 C81 N92 C91 66(3) . . . . ? N95 C91 N92 C81 -179(3) . . . . ? Au2 C91 N92 C81 -2(2) . . . . ? N95 C91 N92 N93 0.0 . . . . ? Au2 C91 N92 N93 177.1(19) . . . . ? C81 N92 N93 N94 179(2) . . . . ? C91 N92 N93 N94 0.0 . . . . ? N92 N93 N94 N95 0.0 . . . . ? N93 N94 N95 C96 177.7 . . . . ? N93 N94 N95 C91 0.0 . . . . ? N92 C91 N95 C96 -178.5 . . . . ? Au2 C91 N95 C96 5(2) . . . . ? N92 C91 N95 N94 0.0 . . . . ? Au2 C91 N95 N94 -177(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.34 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 3.542 _refine_diff_density_min -4.652 _refine_diff_density_rms 0.280