# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Sergio Stoccoro' _publ_contact_author_email STOCCORO@UNISS.IT _publ_section_title ; Reactivity of 1,3-bis(2-pyridyl)benzene, N^CH^N, with gold(III) chlorides: salts, adducts and cyclometalated pincer derivatives. Crystal and molecular structures of [HN^CH^N][AuCl4], [Au(N^C^N)Cl][PF6] and [Au(N^C^N)Cl(PPh3)2][PF6]. ; loop_ _publ_author_name 'Sergio Stoccoro' 'Giuseppe Alesso' 'Maria Agostina Cinellu' 'Mario Manassero' 'Carlo Manassero' ; G.Minghetti ; 'Antonio Zucca' # Attachment 'm150IUCr.cif' data_compound_2 _database_code_depnum_ccdc_archive 'CCDC 713741' _audit_update_record ; 2009-02-15 # Formatted by publCIF ; _audit_creation_date 08-10-10 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C16 H13 Au Cl4 N2' _chemical_formula_weight 572.05 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 9.3686(6) _cell_length_b 12.3340(8) _cell_length_c 7.6777(5) _cell_angle_alpha 90 _cell_angle_beta 96.130(1) _cell_angle_gamma 90 _cell_volume 882.10(10) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used 9701 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 c 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,-y,1/2+z _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.510 _exptl_crystal_size_mid 0.450 _exptl_crystal_size_min 0.330 _exptl_crystal_density_diffrn 2.154 _exptl_crystal_F_000 540 _exptl_absorpt_coefficient_mu 8.943 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.593 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 176 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 24432 _diffrn_reflns_number_independent 4630 _R_int 0.0192 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 5400 _time_per_frame_seconds 10 _frame_width_degrees 0.30 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au 0 2 -2.6880 8.7980 'International Tables Vol IV Table 2.2A' Cl 0 8 0.1320 0.1590 'International Tables Vol IV Table 2.2A' N 0 4 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 32 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 26 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Au 0.0000 0.158676(7) 0.0000 1.00 0.02152(3) Uani Au Cl1 0.2407(1) 0.17161(8) 0.0740(1) 1.00 0.0382(3) Uani Cl Cl2 -0.2432(1) 0.15224(6) -0.0820(2) 1.00 0.0374(3) Uani Cl Cl3 -0.0369(1) 0.30617(7) 0.1694(1) 1.00 0.0324(3) Uani Cl Cl4 0.0354(1) 0.01188(7) -0.1687(1) 1.00 0.0451(4) Uani Cl N1 0.1980(3) -0.6863(2) -0.3494(3) 1.00 0.0182(8) Uani N N2 0.4077(3) -0.2210(2) -0.0065(3) 1.00 0.0217(8) Uani N C1 0.3403(3) -0.5511(2) -0.1811(4) 1.00 0.0163(8) Uani C C2 0.3561(3) -0.4385(2) -0.1664(4) 1.00 0.0186(9) Uani C C3 0.4888(3) -0.3937(2) -0.1071(4) 1.00 0.0189(9) Uani C C4 0.6060(3) -0.4612(3) -0.0621(4) 1.00 0.0227(9) Uani C C5 0.5902(3) -0.5730(3) -0.0726(4) 1.00 0.0225(9) Uani C C6 0.4586(3) -0.6179(2) -0.1320(4) 1.00 0.0205(9) Uani C C7 0.1991(3) -0.5977(2) -0.2449(4) 1.00 0.0172(9) Uani C C8 0.0727(3) -0.5532(2) -0.1998(4) 1.00 0.0203(9) Uani C C9 -0.0571(3) -0.5996(3) -0.2624(4) 1.00 0.0244(9) Uani C C10 -0.0581(3) -0.6911(3) -0.3667(4) 1.00 0.0248(9) Uani C C11 0.0721(3) -0.7322(2) -0.4072(4) 1.00 0.0229(9) Uani C C12 0.5044(3) -0.2747(2) -0.0918(4) 1.00 0.0203(9) Uani C C13 0.6124(3) -0.2167(3) -0.1607(4) 1.00 0.0255(9) Uani C C14 0.6181(4) -0.1049(3) -0.1413(5) 1.00 0.032(1) Uani C C15 0.5143(4) -0.0520(3) -0.0559(5) 1.00 0.033(1) Uani C C16 0.4096(3) -0.1123(3) 0.0111(4) 1.00 0.0274(9) Uani C H1 0.3340 -0.2620 0.0441 1.00 0.0238 Uiso H H2 0.2742 -0.3916 -0.1977 1.00 0.0205 Uiso H H3 0.6991 -0.4300 -0.0234 1.00 0.0250 Uiso H H4 0.6716 -0.6198 -0.0381 1.00 0.0248 Uiso H H5 0.4483 -0.6961 -0.1397 1.00 0.0226 Uiso H H6 0.0750 -0.4899 -0.1246 1.00 0.0222 Uiso H H7 -0.1466 -0.5682 -0.2336 1.00 0.0269 Uiso H H8 -0.1478 -0.7257 -0.4105 1.00 0.0273 Uiso H H9 0.0721 -0.7965 -0.4800 1.00 0.0252 Uiso H H10 0.6832 -0.2541 -0.2219 1.00 0.0279 Uiso H H11 0.6941 -0.0637 -0.1871 1.00 0.0350 Uiso H H12 0.5158 0.0263 -0.0439 1.00 0.0358 Uiso H H13 0.3368 -0.0765 0.0712 1.00 0.0301 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Au 0.03270(4) 0.01557(4) 0.01658(4) -0.00369(5) 0.00402(3) -0.00017(5) Au Cl1 0.0333(4) 0.0438(4) 0.0367(5) 0.0006(3) -0.0007(4) 0.0089(4) Cl Cl2 0.0361(4) 0.0283(4) 0.0476(5) -0.0137(3) 0.0037(4) -0.0027(3) Cl Cl3 0.0495(4) 0.0234(3) 0.0248(3) -0.0051(3) 0.0067(3) -0.0079(3) Cl Cl4 0.0756(6) 0.0278(4) 0.0317(4) 0.0109(4) 0.0053(4) -0.0102(3) Cl N1 0.020(1) 0.0156(9) 0.019(1) -0.0011(9) 0.0013(9) 0.0001(9) N N2 0.022(1) 0.018(1) 0.024(1) -0.0028(9) 0.0034(9) -0.0017(9) N C1 0.017(1) 0.016(1) 0.017(1) 0.0005(9) 0.0034(9) 0.001(1) C C2 0.018(1) 0.017(1) 0.020(1) 0.001(1) 0.001(1) 0.001(1) C C3 0.020(1) 0.017(1) 0.019(1) -0.002(1) 0.003(1) -0.002(1) C C4 0.017(1) 0.027(1) 0.023(1) -0.003(1) 0.000(1) -0.001(1) C C5 0.017(1) 0.025(1) 0.025(1) 0.003(1) 0.002(1) 0.001(1) C C6 0.021(1) 0.019(1) 0.022(1) 0.002(1) 0.004(1) 0.000(1) C C7 0.019(1) 0.016(1) 0.017(1) -0.001(1) 0.002(1) 0.0022(9) C C8 0.020(1) 0.021(1) 0.020(1) 0.001(1) 0.004(1) 0.002(1) C C9 0.017(1) 0.030(1) 0.026(1) -0.002(1) 0.004(1) 0.006(1) C C10 0.020(1) 0.029(1) 0.025(1) -0.006(1) -0.002(1) 0.007(1) C C11 0.025(1) 0.020(1) 0.023(1) -0.004(1) -0.001(1) 0.002(1) C C12 0.020(1) 0.021(1) 0.020(1) -0.003(1) 0.001(1) -0.003(1) C C13 0.025(1) 0.024(1) 0.028(1) -0.006(1) 0.006(1) -0.001(1) C C14 0.033(1) 0.026(1) 0.038(2) -0.012(1) 0.010(1) 0.000(1) C C15 0.040(2) 0.019(1) 0.039(2) -0.008(1) 0.007(1) -0.003(1) C C16 0.030(1) 0.019(1) 0.033(2) -0.002(1) 0.004(1) -0.004(1) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0300 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4630 _refine_ls_number_parameters 208 _refine_ls_number_constraints 2 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.031 _refine_ls_R_factor_obs 0.031 _refine_ls_wR_factor_obs 0.045 _conventional_R1_(I>2\s(I)) 0.018 _reflections_with_I>2\s(I) 4554 _refine_ls_shift/su_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_goodness_of_fit_all 1.036 _refine_ls_goodness_of_fit_obs 1.036 _refine_diff_density_max 1.338 _refine_diff_density_min -1.692 _refine_diff_density_esd 0.150 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au Cl1 2.271(1) 1_555 1_555 yes Au Cl2 2.299(1) 1_555 1_555 yes Au Cl3 2.284(1) 1_555 1_555 yes Au Cl4 2.271(1) 1_555 1_555 yes N1 C7 1.356(4) 1_555 1_555 yes N1 C11 1.340(4) 1_555 1_555 yes N2 C12 1.348(4) 1_555 1_555 yes N2 C16 1.347(4) 1_555 1_555 yes N2 H1 0.970 1_555 1_555 yes C1 C2 1.399(4) 1_555 1_555 yes C1 C6 1.401(4) 1_555 1_555 yes C1 C7 1.477(4) 1_555 1_555 yes C2 C3 1.392(4) 1_555 1_555 yes C2 H2 0.970 1_555 1_555 yes C3 C4 1.392(4) 1_555 1_555 yes C3 C12 1.479(4) 1_555 1_555 yes C4 C5 1.389(4) 1_555 1_555 yes C4 H3 0.970 1_555 1_555 yes C5 C6 1.383(4) 1_555 1_555 yes C5 H4 0.970 1_555 1_555 yes C6 H5 0.970 1_555 1_555 yes C7 C8 1.383(4) 1_555 1_555 yes C8 C9 1.383(4) 1_555 1_555 yes C8 H6 0.970 1_555 1_555 yes C9 C10 1.384(5) 1_555 1_555 yes C9 H7 0.970 1_555 1_555 yes C10 C11 1.386(4) 1_555 1_555 yes C10 H8 0.970 1_555 1_555 yes C11 H9 0.970 1_555 1_555 yes C12 C13 1.388(4) 1_555 1_555 yes C13 C14 1.388(5) 1_555 1_555 yes C13 H10 0.970 1_555 1_555 yes C14 C15 1.392(5) 1_555 1_555 yes C14 H11 0.970 1_555 1_555 yes C15 C16 1.374(5) 1_555 1_555 yes C15 H12 0.970 1_555 1_555 yes C16 H13 0.970 1_555 1_555 yes N1 N2 2.670(4) 1_555 2_544 yes N1 H1 1.709 1_555 2_544 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Au Cl2 177.5(1) 1_555 1_555 1_555 yes Cl1 Au Cl3 90.5(1) 1_555 1_555 1_555 yes Cl1 Au Cl4 89.8(1) 1_555 1_555 1_555 yes Cl2 Au Cl3 88.7(1) 1_555 1_555 1_555 yes Cl2 Au Cl4 91.0(1) 1_555 1_555 1_555 yes Cl3 Au Cl4 179.7(1) 1_555 1_555 1_555 yes C7 N1 C11 119.2(3) 1_555 1_555 1_555 yes C12 N2 C16 122.4(3) 1_555 1_555 1_555 yes C12 N2 H1 118.8 1_555 1_555 1_555 yes C16 N2 H1 118.8 1_555 1_555 1_555 yes C2 C1 C6 119.2(2) 1_555 1_555 1_555 yes C2 C1 C7 119.7(2) 1_555 1_555 1_555 yes C6 C1 C7 121.0(2) 1_555 1_555 1_555 yes C1 C2 C3 120.2(2) 1_555 1_555 1_555 yes C1 C2 H2 119.9 1_555 1_555 1_555 yes C3 C2 H2 119.9 1_555 1_555 1_555 yes C2 C3 C4 119.8(3) 1_555 1_555 1_555 yes C2 C3 C12 119.9(2) 1_555 1_555 1_555 yes C4 C3 C12 120.3(2) 1_555 1_555 1_555 yes C3 C4 C5 120.2(3) 1_555 1_555 1_555 yes C3 C4 H3 119.9 1_555 1_555 1_555 yes C5 C4 H3 119.9 1_555 1_555 1_555 yes C4 C5 C6 120.2(3) 1_555 1_555 1_555 yes C4 C5 H4 119.9 1_555 1_555 1_555 yes C6 C5 H4 119.9 1_555 1_555 1_555 yes C1 C6 C5 120.3(3) 1_555 1_555 1_555 yes C1 C6 H5 119.8 1_555 1_555 1_555 yes C5 C6 H5 119.8 1_555 1_555 1_555 yes N1 C7 C1 117.4(2) 1_555 1_555 1_555 yes N1 C7 C8 121.0(2) 1_555 1_555 1_555 yes C1 C7 C8 121.6(3) 1_555 1_555 1_555 yes C7 C8 C9 119.6(3) 1_555 1_555 1_555 yes C7 C8 H6 120.2 1_555 1_555 1_555 yes C9 C8 H6 120.2 1_555 1_555 1_555 yes C8 C9 C10 119.4(3) 1_555 1_555 1_555 yes C8 C9 H7 120.3 1_555 1_555 1_555 yes C10 C9 H7 120.3 1_555 1_555 1_555 yes C9 C10 C11 118.4(3) 1_555 1_555 1_555 yes C9 C10 H8 120.8 1_555 1_555 1_555 yes C11 C10 H8 120.8 1_555 1_555 1_555 yes N1 C11 C10 122.4(3) 1_555 1_555 1_555 yes N1 C11 H9 118.8 1_555 1_555 1_555 yes C10 C11 H9 118.8 1_555 1_555 1_555 yes N2 C12 C3 117.4(3) 1_555 1_555 1_555 yes N2 C12 C13 119.2(3) 1_555 1_555 1_555 yes C3 C12 C13 123.4(3) 1_555 1_555 1_555 yes C12 C13 C14 119.5(3) 1_555 1_555 1_555 yes C12 C13 H10 120.3 1_555 1_555 1_555 yes C14 C13 H10 120.3 1_555 1_555 1_555 yes C13 C14 C15 119.7(3) 1_555 1_555 1_555 yes C13 C14 H11 120.2 1_555 1_555 1_555 yes C15 C14 H11 120.2 1_555 1_555 1_555 yes C14 C15 C16 119.0(3) 1_555 1_555 1_555 yes C14 C15 H12 120.5 1_555 1_555 1_555 yes C16 C15 H12 120.5 1_555 1_555 1_555 yes N2 C16 C15 120.3(3) 1_555 1_555 1_555 yes N2 C16 H13 119.9 1_555 1_555 1_555 yes C15 C16 H13 119.9 1_555 1_555 1_555 yes N1 H1 N2 170.0 2_545 1_555 1_555 yes C7 N1 H1 128.6 1_555 1_555 2_544 yes C11 N1 H1 111.1 1_555 1_555 2_544 yes _chemical_name_common (HN$CH!N)(AuCl4) # Attachment 'M134IUCr.cif' data_compound_4d _database_code_depnum_ccdc_archive 'CCDC 713742' _audit_update_record ; 2009-02-15 # Formatted by publCIF ; _audit_creation_date 08-10-11 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C16 H11 Au Cl F6 N2 P' _chemical_formula_weight 608.66 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 5.8260(5) _cell_length_b 13.4747(12) _cell_length_c 21.3305(19) _cell_angle_alpha 90 _cell_angle_beta 93.960(1) _cell_angle_gamma 90 _cell_volume 1670.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 4452 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _exptl_crystal_description stick _exptl_crystal_colour yellow _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 2.420 _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 9.129 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.320 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 227 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 17779 _diffrn_reflns_number_independent 4319 _R_int 0.0558 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.00 _total_number_of_frames 1260 _time_per_frame_seconds 10 _frame_width_degrees 0.50 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au 0 4 -2.6880 8.7980 'International Tables Vol IV Table 2.2A' Cl 0 4 0.1320 0.1590 'International Tables Vol IV Table 2.2A' P 0 4 0.0900 0.0950 'International Tables Vol IV Table 2.2A' F 0 24 0.0140 0.0100 'International Tables Vol IV Table 2.2A' N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 64 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 44 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Au 0.46840(4) 0.42870(2) 0.41257(1) 1.00 0.02183(8) Uani Au Cl 0.7298(2) 0.5524(1) 0.45003(8) 1.00 0.0280(6) Uani Cl P 0.3765(3) 0.4012(1) 0.16506(9) 1.00 0.0291(7) Uani P F1 0.3560(7) 0.3006(3) 0.1260(2) 1.00 0.054(2) Uani F F2 0.3973(7) 0.4999(3) 0.2055(2) 1.00 0.058(2) Uani F F3A 0.285(1) 0.4589(5) 0.1040(3) 0.80 0.104(4) Uani F F4A 0.460(1) 0.3409(5) 0.2270(3) 0.80 0.092(4) Uani F F5A 0.6336(9) 0.4091(5) 0.1503(4) 0.80 0.115(3) Uani F F6A 0.1230(8) 0.3894(5) 0.1834(3) 0.80 0.081(3) Uani F F3B 0.195(3) 0.450(1) 0.1211(9) 0.20 0.031(4) Uiso F F4B 0.561(3) 0.350(1) 0.2065(8) 0.20 0.025(4) Uiso F F5B 0.563(3) 0.447(1) 0.127(1) 0.20 0.039(5) Uiso F F6B 0.198(3) 0.359(1) 0.203(1) 0.20 0.040(5) Uiso F N1 0.2460(8) 0.5142(4) 0.3597(2) 1.00 0.027(2) Uani N N2 0.6174(8) 0.3080(3) 0.4556(2) 1.00 0.025(2) Uani N C1 0.0653(9) 0.3581(4) 0.3439(3) 1.00 0.024(2) Uani C C2 0.2508(9) 0.3270(4) 0.3817(3) 1.00 0.023(2) Uani C C3 0.294(1) 0.2312(4) 0.4020(3) 1.00 0.028(2) Uani C C4 0.133(1) 0.1600(4) 0.3821(3) 1.00 0.034(3) Uani C C5 -0.058(1) 0.1883(5) 0.3438(3) 1.00 0.033(3) Uani C C6 -0.096(1) 0.2860(5) 0.3246(3) 1.00 0.030(2) Uani C C7 0.060(1) 0.4643(5) 0.3308(3) 1.00 0.027(2) Uani C C8 -0.108(1) 0.5156(5) 0.2963(3) 1.00 0.030(3) Uani C C9 -0.093(1) 0.6167(5) 0.2921(3) 1.00 0.035(3) Uani C C10 0.094(1) 0.6668(4) 0.3206(3) 1.00 0.033(3) Uani C C11 0.263(1) 0.6133(5) 0.3540(3) 1.00 0.030(3) Uani C C12 0.500(1) 0.2203(4) 0.4447(3) 1.00 0.028(2) Uani C C13 0.584(1) 0.1345(5) 0.4732(3) 1.00 0.035(3) Uani C C14 0.783(1) 0.1371(5) 0.5123(4) 1.00 0.039(3) Uani C C15 0.898(1) 0.2263(5) 0.5231(3) 1.00 0.037(3) Uani C C16 0.812(1) 0.3104(5) 0.4933(3) 1.00 0.032(3) Uani C H1 0.1539 0.0913 0.3948 1.00 0.0382 Uiso H H2 -0.1685 0.1379 0.3297 1.00 0.0362 Uiso H H3 -0.2330 0.3037 0.2984 1.00 0.0339 Uiso H H4 -0.2363 0.4806 0.2749 1.00 0.0337 Uiso H H5 -0.2145 0.6536 0.2691 1.00 0.0395 Uiso H H6 0.1052 0.7383 0.3171 1.00 0.0357 Uiso H H7 0.3955 0.6476 0.3736 1.00 0.0334 Uiso H H8 0.5025 0.0723 0.4658 1.00 0.0384 Uiso H H9 0.8422 0.0767 0.5322 1.00 0.0431 Uiso H H10 1.0361 0.2293 0.5511 1.00 0.0404 Uiso H H11 0.8945 0.3726 0.4995 1.00 0.0345 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Au 0.02216(9) 0.01846(9) 0.0250(1) -0.0047(1) 0.00262(8) -0.0020(1) Au Cl 0.0277(7) 0.0229(7) 0.0334(9) -0.0090(5) 0.0026(6) -0.0035(7) Cl P 0.0240(7) 0.0213(7) 0.042(1) 0.0010(6) -0.0003(7) -0.0014(8) P F1 0.054(2) 0.035(2) 0.072(3) 0.005(2) -0.012(2) -0.025(2) F F2 0.053(2) 0.032(2) 0.087(4) 0.008(2) -0.012(2) -0.019(2) F F3A 0.195(8) 0.050(3) 0.062(5) -0.015(4) -0.021(5) 0.037(3) F F4A 0.135(6) 0.078(4) 0.060(4) 0.024(4) -0.034(4) 0.013(4) F F5A 0.038(3) 0.111(5) 0.204(6) -0.028(3) 0.055(3) -0.094(4) F F6A 0.023(2) 0.088(4) 0.133(6) -0.009(3) 0.020(3) -0.035(4) F N1 0.033(2) 0.021(2) 0.025(3) 0.000(2) 0.006(2) -0.002(2) N N2 0.025(2) 0.024(2) 0.029(3) -0.003(2) 0.004(2) -0.001(2) N C1 0.026(3) 0.027(3) 0.022(3) -0.006(2) 0.007(2) -0.009(3) C C2 0.024(3) 0.020(3) 0.026(4) -0.003(2) 0.006(2) -0.007(3) C C3 0.035(3) 0.024(3) 0.025(4) -0.005(3) 0.008(3) -0.002(3) C C4 0.045(3) 0.022(3) 0.039(4) -0.013(3) 0.011(3) -0.001(3) C C5 0.039(3) 0.032(3) 0.027(4) -0.013(3) 0.006(3) -0.007(3) C C6 0.029(3) 0.034(3) 0.029(4) -0.012(3) 0.004(3) -0.012(3) C C7 0.030(3) 0.030(3) 0.022(3) -0.003(3) 0.009(3) -0.003(3) C C8 0.027(3) 0.035(3) 0.030(4) 0.002(3) 0.004(3) -0.002(3) C C9 0.038(3) 0.041(4) 0.029(4) 0.008(3) 0.007(3) 0.006(3) C C10 0.037(3) 0.027(3) 0.034(4) 0.006(3) 0.006(3) 0.002(3) C C11 0.035(3) 0.023(3) 0.033(4) -0.003(3) 0.004(3) -0.001(3) C C12 0.033(3) 0.025(3) 0.028(4) -0.003(3) 0.009(3) 0.001(3) C C13 0.044(3) 0.024(3) 0.038(4) -0.004(3) 0.015(3) 0.004(3) C C14 0.039(3) 0.036(4) 0.043(5) 0.006(3) 0.004(3) 0.011(3) C C15 0.034(3) 0.037(4) 0.040(4) 0.007(3) 0.008(3) 0.005(3) C C16 0.027(3) 0.035(3) 0.032(4) 0.000(3) 0.002(3) -0.004(3) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0200 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4319 _refine_ls_number_parameters 260 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R2_factor_all 0.070 _refine_ls_R2W_factor_obs 0.070 _refine_ls_wR_factor_obs 0.077 _conventional_R1_(I>2\s(I)) 0.040 _reflections_with_I>2\s(I) 3099 _refine_ls_shift/su_max 0.007 _refine_ls_shift/esd_mean 0.001 _refine_ls_goodness_of_fit_all 0.960 _refine_ls_goodness_of_fit_obs 0.960 _refine_diff_density_max 4.288 _refine_diff_density_min -2.180 _refine_diff_density_esd 0.684 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au Cl 2.360(1) 1_555 1_555 yes Au N1 2.019(5) 1_555 1_555 yes Au N2 2.032(5) 1_555 1_555 yes Au C2 1.950(5) 1_555 1_555 yes P F1 1.591(4) 1_555 1_555 yes P F2 1.584(5) 1_555 1_555 yes P F3A 1.576(7) 1_555 1_555 yes P F4A 1.598(7) 1_555 1_555 yes P F5A 1.555(6) 1_555 1_555 yes P F6A 1.562(5) 1_555 1_555 yes P F3B 1.517(17) 1_555 1_555 yes P F4B 1.512(15) 1_555 1_555 yes P F5B 1.529(19) 1_555 1_555 yes P F6B 1.471(19) 1_555 1_555 yes F3A F3B 0.672(20) 1_555 1_555 yes F3A F5B 1.662(19) 1_555 1_555 yes F4A F4B 0.767(18) 1_555 1_555 yes F4A F6B 1.592(19) 1_555 1_555 yes F5A F4B 1.526(18) 1_555 1_555 yes F5A F5B 0.809(20) 1_555 1_555 yes F6A F3B 1.640(19) 1_555 1_555 yes F6A F6B 0.711(19) 1_555 1_555 yes N1 C7 1.385(8) 1_555 1_555 yes N1 C11 1.345(8) 1_555 1_555 yes N2 C12 1.377(7) 1_555 1_555 yes N2 C16 1.346(8) 1_555 1_555 yes C1 C2 1.368(8) 1_555 1_555 yes C1 C6 1.395(8) 1_555 1_555 yes C1 C7 1.458(9) 1_555 1_555 yes C2 C3 1.379(8) 1_555 1_555 yes C3 C4 1.385(9) 1_555 1_555 yes C3 C12 1.466(8) 1_555 1_555 yes C4 C5 1.386(9) 1_555 1_555 yes C4 H1 0.970 1_555 1_555 yes C5 C6 1.393(9) 1_555 1_555 yes C5 H2 0.970 1_555 1_555 yes C6 H3 0.970 1_555 1_555 yes C7 C8 1.370(8) 1_555 1_555 yes C8 C9 1.368(9) 1_555 1_555 yes C8 H4 0.970 1_555 1_555 yes C9 C10 1.384(9) 1_555 1_555 yes C9 H5 0.970 1_555 1_555 yes C10 C11 1.379(9) 1_555 1_555 yes C10 H6 0.970 1_555 1_555 yes C11 H7 0.970 1_555 1_555 yes C12 C13 1.380(9) 1_555 1_555 yes C13 C14 1.382(9) 1_555 1_555 yes C13 H8 0.970 1_555 1_555 yes C14 C15 1.387(9) 1_555 1_555 yes C14 H9 0.970 1_555 1_555 yes C15 C16 1.376(9) 1_555 1_555 yes C15 H10 0.970 1_555 1_555 yes C16 H11 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl Au N1 99.2(1) 1_555 1_555 1_555 yes Cl Au N2 99.6(1) 1_555 1_555 1_555 yes Cl Au C2 179.7(2) 1_555 1_555 1_555 yes N1 Au N2 161.2(2) 1_555 1_555 1_555 yes N1 Au C2 80.5(2) 1_555 1_555 1_555 yes N2 Au C2 80.7(2) 1_555 1_555 1_555 yes F1 P F2 178.6(3) 1_555 1_555 1_555 yes F1 P F3A 88.8(3) 1_555 1_555 1_555 yes F1 P F4A 90.4(3) 1_555 1_555 1_555 yes F1 P F5A 89.5(3) 1_555 1_555 1_555 yes F1 P F6A 90.4(3) 1_555 1_555 1_555 yes F1 P F3B 91.3(7) 1_555 1_555 1_555 yes F1 P F4B 86.5(6) 1_555 1_555 1_555 yes F1 P F5B 95.7(7) 1_555 1_555 1_555 yes F1 P F6B 86.0(8) 1_555 1_555 1_555 yes F2 P F3A 92.5(3) 1_555 1_555 1_555 yes F2 P F4A 88.3(3) 1_555 1_555 1_555 yes F2 P F5A 90.8(3) 1_555 1_555 1_555 yes F2 P F6A 89.2(3) 1_555 1_555 1_555 yes F2 P F3B 89.7(7) 1_555 1_555 1_555 yes F2 P F4B 92.5(6) 1_555 1_555 1_555 yes F2 P F5B 85.2(7) 1_555 1_555 1_555 yes F2 P F6B 93.0(8) 1_555 1_555 1_555 yes F3A P F4A 177.9(4) 1_555 1_555 1_555 yes F3A P F5A 94.2(4) 1_555 1_555 1_555 yes F3A P F6A 89.2(4) 1_555 1_555 1_555 yes F3A P F3B 25.0(7) 1_555 1_555 1_555 yes F3A P F4B 153.4(7) 1_555 1_555 1_555 yes F3A P F5B 64.7(8) 1_555 1_555 1_555 yes F3A P F6B 115.6(8) 1_555 1_555 1_555 yes F4A P F5A 87.8(4) 1_555 1_555 1_555 yes F4A P F6A 88.8(4) 1_555 1_555 1_555 yes F4A P F3B 153.1(7) 1_555 1_555 1_555 yes F4A P F4B 28.4(7) 1_555 1_555 1_555 yes F4A P F5B 117.4(7) 1_555 1_555 1_555 yes F4A P F6B 62.3(8) 1_555 1_555 1_555 yes F5A P F6A 176.6(4) 1_555 1_555 1_555 yes F5A P F3B 119.1(7) 1_555 1_555 1_555 yes F5A P F4B 59.7(7) 1_555 1_555 1_555 yes F5A P F5B 30.4(7) 1_555 1_555 1_555 yes F5A P F6B 149.7(8) 1_555 1_555 1_555 yes F6A P F3B 64.3(7) 1_555 1_555 1_555 yes F6A P F4B 116.9(7) 1_555 1_555 1_555 yes F6A P F5B 153.0(7) 1_555 1_555 1_555 yes F6A P F6B 26.9(8) 1_555 1_555 1_555 yes F3B P F4B 177.4(9) 1_555 1_555 1_555 yes F3B P F5B 89.2(10) 1_555 1_555 1_555 yes F3B P F6B 91.0(10) 1_555 1_555 1_555 yes F4B P F5B 89.8(9) 1_555 1_555 1_555 yes F4B P F6B 90.1(9) 1_555 1_555 1_555 yes F5B P F6B 178.2(11) 1_555 1_555 1_555 yes P F3A F3B 72.5(15) 1_555 1_555 1_555 yes P F3A F5B 56.3(7) 1_555 1_555 1_555 yes F3B F3A F5B 127.4(18) 1_555 1_555 1_555 yes P F4A F4B 69.6(13) 1_555 1_555 1_555 yes P F4A F6B 54.9(8) 1_555 1_555 1_555 yes F4B F4A F6B 123.1(15) 1_555 1_555 1_555 yes P F5A F4B 58.8(6) 1_555 1_555 1_555 yes P F5A F5B 73.1(14) 1_555 1_555 1_555 yes F4B F5A F5B 131.1(16) 1_555 1_555 1_555 yes P F6A F3B 56.5(6) 1_555 1_555 1_555 yes P F6A F6B 69.4(16) 1_555 1_555 1_555 yes F3B F6A F6B 125.3(18) 1_555 1_555 1_555 yes P F3B F3A 82.5(16) 1_555 1_555 1_555 yes P F3B F6A 59.2(7) 1_555 1_555 1_555 yes F3A F3B F6A 141.2(20) 1_555 1_555 1_555 yes P F4B F4A 82.0(13) 1_555 1_555 1_555 yes P F4B F5A 61.6(7) 1_555 1_555 1_555 yes F4A F4B F5A 142.6(17) 1_555 1_555 1_555 yes P F5B F3A 59.0(7) 1_555 1_555 1_555 yes P F5B F5A 76.6(15) 1_555 1_555 1_555 yes F3A F5B F5A 133.3(19) 1_555 1_555 1_555 yes P F6B F4A 62.8(8) 1_555 1_555 1_555 yes P F6B F6A 83.7(17) 1_555 1_555 1_555 yes F4A F6B F6A 144.8(22) 1_555 1_555 1_555 yes Au N1 C7 115.1(4) 1_555 1_555 1_555 yes Au N1 C11 124.7(4) 1_555 1_555 1_555 yes C7 N1 C11 120.1(5) 1_555 1_555 1_555 yes Au N2 C12 114.8(4) 1_555 1_555 1_555 yes Au N2 C16 124.6(4) 1_555 1_555 1_555 yes C12 N2 C16 120.7(5) 1_555 1_555 1_555 yes C2 C1 C6 116.8(5) 1_555 1_555 1_555 yes C2 C1 C7 114.8(5) 1_555 1_555 1_555 yes C6 C1 C7 128.3(5) 1_555 1_555 1_555 yes Au C2 C1 116.9(4) 1_555 1_555 1_555 yes Au C2 C3 116.9(4) 1_555 1_555 1_555 yes C1 C2 C3 126.1(5) 1_555 1_555 1_555 yes C2 C3 C4 116.7(5) 1_555 1_555 1_555 yes C2 C3 C12 114.3(5) 1_555 1_555 1_555 yes C4 C3 C12 129.0(6) 1_555 1_555 1_555 yes C3 C4 C5 119.1(6) 1_555 1_555 1_555 yes C3 C4 H1 120.5 1_555 1_555 1_555 yes C5 C4 H1 120.5 1_555 1_555 1_555 yes C4 C5 C6 122.7(6) 1_555 1_555 1_555 yes C4 C5 H2 118.6 1_555 1_555 1_555 yes C6 C5 H2 118.6 1_555 1_555 1_555 yes C1 C6 C5 118.6(5) 1_555 1_555 1_555 yes C1 C6 H3 120.7 1_555 1_555 1_555 yes C5 C6 H3 120.7 1_555 1_555 1_555 yes N1 C7 C1 112.6(5) 1_555 1_555 1_555 yes N1 C7 C8 120.2(5) 1_555 1_555 1_555 yes C1 C7 C8 127.2(5) 1_555 1_555 1_555 yes C7 C8 C9 119.4(6) 1_555 1_555 1_555 yes C7 C8 H4 120.3 1_555 1_555 1_555 yes C9 C8 H4 120.3 1_555 1_555 1_555 yes C8 C9 C10 120.5(6) 1_555 1_555 1_555 yes C8 C9 H5 119.7 1_555 1_555 1_555 yes C10 C9 H5 119.7 1_555 1_555 1_555 yes C9 C10 C11 119.0(6) 1_555 1_555 1_555 yes C9 C10 H6 120.5 1_555 1_555 1_555 yes C11 C10 H6 120.5 1_555 1_555 1_555 yes N1 C11 C10 120.8(6) 1_555 1_555 1_555 yes N1 C11 H7 119.6 1_555 1_555 1_555 yes C10 C11 H7 119.6 1_555 1_555 1_555 yes N2 C12 C3 113.4(5) 1_555 1_555 1_555 yes N2 C12 C13 119.3(5) 1_555 1_555 1_555 yes C3 C12 C13 127.4(6) 1_555 1_555 1_555 yes C12 C13 C14 120.1(6) 1_555 1_555 1_555 yes C12 C13 H8 120.0 1_555 1_555 1_555 yes C14 C13 H8 120.0 1_555 1_555 1_555 yes C13 C14 C15 119.8(6) 1_555 1_555 1_555 yes C13 C14 H9 120.1 1_555 1_555 1_555 yes C15 C14 H9 120.1 1_555 1_555 1_555 yes C14 C15 C16 118.8(6) 1_555 1_555 1_555 yes C14 C15 H10 120.6 1_555 1_555 1_555 yes C16 C15 H10 120.6 1_555 1_555 1_555 yes N2 C16 C15 121.3(6) 1_555 1_555 1_555 yes N2 C16 H11 119.3 1_555 1_555 1_555 yes C15 C16 H11 119.3 1_555 1_555 1_555 yes _chemical_name_common (Au(N$C!N)Cl)(PF6) # Attachment 'M139IUCr.cif' data_compound_6.CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 713743' _audit_update_record ; 2009-02-15 # Formatted by publCIF ; _audit_creation_date 08-10-11 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C53 H43 Au Cl3 F6 N2 P3' _chemical_formula_weight 1218.19 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 14.8738(9) _cell_length_b 16.5750(10) _cell_length_c 19.6092(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4834.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 115 _cell_measurement_reflns_used 8847 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.505 _exptl_crystal_size_mid 0.426 _exptl_crystal_size_min 0.415 _exptl_crystal_density_diffrn 1.674 _exptl_crystal_F_000 2416 _exptl_absorpt_coefficient_mu 3.363 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.668 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 115 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 289 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 58803 _diffrn_reflns_number_independent 12496 _R_int 0.0346 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.00 _total_number_of_frames 1440 _time_per_frame_seconds 10 _frame_width_degrees 0.50 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au 0 4 -2.6880 8.7980 'International Tables Vol IV Table 2.2A' Cl 0 12 0.1320 0.1590 'International Tables Vol IV Table 2.2A' P 0 12 0.0900 0.0950 'International Tables Vol IV Table 2.2A' F 0 24 0.0140 0.0100 'International Tables Vol IV Table 2.2A' N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 212 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 172 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Au -.407896(6) -.487042(5) -.056669(4) 1.00 0.01178(3) Uani Au Cl1 -0.28702(4) -0.49342(4) 0.02233(3) 1.00 0.0191(2) Uani Cl Cl2 0.45943(7) 0.44315(6) 0.57026(6) 1.00 0.0717(5) Uani Cl Cl3 0.54805(7) 0.59251(5) 0.53683(5) 1.00 0.0518(4) Uani Cl P1 -0.40701(4) -0.34465(3) -0.05080(3) 1.00 0.0132(2) Uani P P2 -0.41726(4) -0.63063(3) -0.05794(3) 1.00 0.0137(2) Uani P P3 0.43954(4) 0.51180(4) 0.28807(3) 1.00 0.0189(2) Uani P F1 0.5037(1) 0.4399(1) 0.31103(8) 1.00 0.0336(7) Uani F F2 0.3751(1) 0.5835(1) 0.26473(9) 1.00 0.0356(7) Uani F F3 0.5116(1) 0.5758(1) 0.31417(8) 1.00 0.0322(7) Uani F F4 0.3671(1) 0.4473(1) 0.26176(8) 1.00 0.0320(7) Uani F F5 0.4860(1) 0.5113(1) 0.21430(7) 1.00 0.0314(6) Uani F F6 0.3928(1) 0.51163(9) 0.36173(7) 1.00 0.0280(6) Uani F N1 -0.5809(1) -0.4584(1) 0.0104(1) 1.00 0.0209(8) Uani N N2 -0.3295(1) -0.5177(2) -0.1882(1) 1.00 0.0243(8) Uani N C1 -0.5977(2) -0.4797(1) -0.1113(1) 1.00 0.0168(9) Uani C C2 -0.5070(2) -0.4776(1) -0.1291(1) 1.00 0.0143(8) Uani C C3 -0.4816(2) -0.4692(1) -0.1980(1) 1.00 0.0172(9) Uani C C4 -0.5490(2) -0.4641(2) -0.2474(1) 1.00 0.0230(9) Uani C C5 -0.6383(2) -0.4665(2) -0.2301(1) 1.00 0.0239(9) Uani C C6 -0.6628(2) -0.4735(2) -0.1625(1) 1.00 0.0213(9) Uani C C7 -0.6299(2) -0.4912(1) -0.0397(1) 1.00 0.0162(8) Uani C C8 -0.7084(2) -0.5346(2) -0.0270(1) 1.00 0.0262(9) Uani C C9 -0.7368(2) -0.5442(2) 0.0397(1) 1.00 0.0332(9) Uani C C10 -0.6872(2) -0.5105(2) 0.0915(1) 1.00 0.0291(9) Uani C C11 -0.6110(2) -0.4678(2) 0.0746(1) 1.00 0.0251(9) Uani C C12 -0.3866(2) -0.4700(1) -0.2217(1) 1.00 0.0173(9) Uani C C13 -0.3596(2) -0.4250(2) -0.2790(1) 1.00 0.0265(9) Uani C C14 -0.2731(2) -0.4329(2) -0.3023(1) 1.00 0.0298(9) Uani C C15 -0.2146(2) -0.4830(2) -0.2689(1) 1.00 0.0293(9) Uani C C16 -0.2449(2) -0.5238(2) -0.2121(1) 1.00 0.0300(9) Uani C C17 0.5354(2) 0.4901(2) 0.5146(2) 1.00 0.0499(9) Uani C C111 -0.3940(2) -0.3071(1) 0.0357(1) 1.00 0.0147(8) Uani C C112 -0.4140(2) -0.3544(1) 0.0928(1) 1.00 0.0186(9) Uani C C113 -0.4130(2) -0.3197(2) 0.1574(1) 1.00 0.0225(9) Uani C C114 -0.3923(2) -0.2386(2) 0.1650(1) 1.00 0.0251(9) Uani C C115 -0.3715(2) -0.1922(2) 0.1091(1) 1.00 0.0251(9) Uani C C116 -0.3714(2) -0.2264(2) 0.0442(1) 1.00 0.0219(9) Uani C C121 -0.3132(2) -0.3044(2) -0.0988(1) 1.00 0.0156(8) Uani C C122 -0.2357(2) -0.3506(2) -0.1076(1) 1.00 0.0209(9) Uani C C123 -0.1601(2) -0.3172(2) -0.1382(1) 1.00 0.0252(9) Uani C C124 -0.1618(2) -0.2380(2) -0.1608(1) 1.00 0.0243(9) Uani C C125 -0.2387(2) -0.1922(2) -0.1535(1) 1.00 0.0222(9) Uani C C126 -0.3147(2) -0.2245(2) -0.1231(1) 1.00 0.0179(8) Uani C C131 -0.5063(2) -0.2922(1) -0.0807(1) 1.00 0.0154(8) Uani C C132 -0.5695(2) -0.2634(2) -0.0348(1) 1.00 0.0213(9) Uani C C133 -0.6441(2) -0.2209(2) -0.0575(2) 1.00 0.0295(9) Uani C C134 -0.6558(2) -0.2070(2) -0.1263(2) 1.00 0.0303(9) Uani C C135 -0.5941(2) -0.2361(2) -0.1726(1) 1.00 0.0261(9) Uani C C136 -0.5194(2) -0.2788(2) -0.1508(1) 1.00 0.0185(8) Uani C C211 -0.4202(2) -0.6720(1) 0.0277(1) 1.00 0.0149(8) Uani C C212 -0.4000(2) -0.7534(1) 0.0363(1) 1.00 0.0191(8) Uani C C213 -0.4043(2) -0.7881(2) 0.1002(1) 1.00 0.0237(9) Uani C C214 -0.4279(2) -0.7408(2) 0.1561(1) 1.00 0.0237(9) Uani C C215 -0.4477(2) -0.6606(2) 0.1480(1) 1.00 0.0243(9) Uani C C216 -0.4442(2) -0.6251(2) 0.0837(1) 1.00 0.0190(8) Uani C C221 -0.3229(2) -0.6819(2) -0.0974(1) 1.00 0.0152(8) Uani C C222 -0.3366(2) -0.7474(2) -0.1415(1) 1.00 0.0224(9) Uani C C223 -0.2632(2) -0.7891(2) -0.1676(1) 1.00 0.0282(9) Uani C C224 -0.1766(2) -0.7672(2) -0.1491(1) 1.00 0.0267(9) Uani C C225 -0.1632(2) -0.7030(2) -0.1051(1) 1.00 0.0229(9) Uani C C226 -0.2359(2) -0.6606(2) -0.0798(1) 1.00 0.0201(9) Uani C C231 -0.5166(2) -0.6687(1) -0.0995(1) 1.00 0.0158(8) Uani C C232 -0.5864(2) -0.7041(1) -0.0633(1) 1.00 0.0209(9) Uani C C233 -0.6637(2) -0.7296(2) -0.0965(1) 1.00 0.0266(9) Uani C C234 -0.6724(2) -0.7186(2) -0.1667(2) 1.00 0.0293(9) Uani C C235 -0.6030(2) -0.6833(2) -0.2031(1) 1.00 0.0242(9) Uani C C236 -0.5252(2) -0.6584(2) -0.1706(1) 1.00 0.0209(9) Uani C H1 -0.5323 -0.4588 -0.2950 1.00 0.0253 Uiso H H2 -0.6841 -0.4633 -0.2652 1.00 0.0264 Uiso H H3 -0.7260 -0.4740 -0.1502 1.00 0.0234 Uiso H H4 -0.7425 -0.5578 -0.0643 1.00 0.0289 Uiso H H5 -0.7911 -0.5744 0.0498 1.00 0.0365 Uiso H H6 -0.7054 -0.5166 0.1387 1.00 0.0321 Uiso H H7 -0.5770 -0.4430 0.1112 1.00 0.0276 Uiso H H8 -0.4014 -0.3890 -0.3017 1.00 0.0291 Uiso H H9 -0.2535 -0.4032 -0.3423 1.00 0.0328 Uiso H H10 -0.1533 -0.4896 -0.2848 1.00 0.0322 Uiso H H11 -0.2031 -0.5586 -0.1882 1.00 0.0331 Uiso H H12 -0.4286 -0.4111 0.0874 1.00 0.0205 Uiso H H13 -0.4267 -0.3523 0.1971 1.00 0.0248 Uiso H H14 -0.3925 -0.2144 0.2101 1.00 0.0276 Uiso H H15 -0.3569 -0.1355 0.1149 1.00 0.0276 Uiso H H16 -0.3555 -0.1938 0.0049 1.00 0.0241 Uiso H H17 -0.2346 -0.4063 -0.0924 1.00 0.0231 Uiso H H18 -0.1061 -0.3494 -0.1437 1.00 0.0277 Uiso H H19 -0.1088 -0.2147 -0.1818 1.00 0.0267 Uiso H H20 -0.2396 -0.1370 -0.1698 1.00 0.0244 Uiso H H21 -0.3688 -0.1923 -0.1186 1.00 0.0197 Uiso H H22 -0.5615 -0.2731 0.0136 1.00 0.0235 Uiso H H23 -0.6880 -0.2010 -0.0250 1.00 0.0324 Uiso H H24 -0.7076 -0.1766 -0.1421 1.00 0.0332 Uiso H H25 -0.6031 -0.2265 -0.2209 1.00 0.0286 Uiso H H26 -0.4764 -0.2993 -0.1837 1.00 0.0203 Uiso H H27 -0.3829 -0.7859 -0.0028 1.00 0.0211 Uiso H H28 -0.3910 -0.8450 0.1061 1.00 0.0261 Uiso H H29 -0.4302 -0.7648 0.2012 1.00 0.0260 Uiso H H30 -0.4643 -0.6284 0.1873 1.00 0.0268 Uiso H H31 -0.4584 -0.5684 0.0780 1.00 0.0208 Uiso H H32 -0.3972 -0.7635 -0.1537 1.00 0.0247 Uiso H H33 -0.2727 -0.8336 -0.1989 1.00 0.0310 Uiso H H34 -0.1255 -0.7969 -0.1669 1.00 0.0294 Uiso H H35 -0.1026 -0.6878 -0.0919 1.00 0.0253 Uiso H H36 -0.2259 -0.6153 -0.0494 1.00 0.0221 Uiso H H37 -0.5811 -0.7110 -0.0144 1.00 0.0230 Uiso H H38 -0.7117 -0.7551 -0.0708 1.00 0.0293 Uiso H H39 -0.7268 -0.7355 -0.1899 1.00 0.0322 Uiso H H40 -0.6090 -0.6759 -0.2520 1.00 0.0266 Uiso H H41 -0.4768 -0.6341 -0.1966 1.00 0.0230 Uiso H H42 0.5128 0.4863 0.4683 1.00 0.0549 Uiso H H43 0.5932 0.4633 0.5176 1.00 0.0549 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Au 0.01201(3) 0.01279(3) 0.01054(3) -0.00009(4) -0.00133(4) -0.00024(4) Au Cl1 0.0187(3) 0.0205(3) 0.0181(2) 0.0008(3) -0.0069(2) -0.0009(2) Cl Cl2 0.0777(6) 0.0423(5) 0.0951(8) -0.0286(4) 0.0360(6) -0.0131(5) Cl Cl3 0.0561(5) 0.0315(4) 0.0677(6) -0.0035(4) 0.0111(5) 0.0135(4) Cl P1 0.0133(2) 0.0142(2) 0.0122(2) 0.0000(3) -0.0003(3) -0.0001(2) P P2 0.0143(3) 0.0140(2) 0.0126(2) 0.0001(2) 0.0003(3) -0.0001(3) P P3 0.0192(3) 0.0175(3) 0.0200(3) 0.0019(3) 0.0004(2) 0.0027(3) P F1 0.0348(9) 0.0311(9) 0.0347(9) 0.0142(7) 0.0019(8) 0.0092(8) F F2 0.038(1) 0.0260(9) 0.043(1) 0.0128(7) -0.0063(8) 0.0081(8) F F3 0.0288(9) 0.0363(9) 0.0315(9) -0.0114(8) 0.0011(7) -0.0049(8) F F4 0.0313(9) 0.0295(9) 0.0352(9) -0.0089(7) -0.0021(8) -0.0026(8) F F5 0.0382(8) 0.0367(9) 0.0192(7) -0.0006(8) 0.0065(7) 0.0008(8) F F6 0.0306(8) 0.0276(7) 0.0259(7) -0.0013(8) 0.0093(6) -0.0004(7) F N1 0.018(1) 0.027(1) 0.0184(9) 0.001(1) 0.0011(9) -0.0012(9) N N2 0.022(1) 0.032(1) 0.018(1) 0.005(1) 0.0040(9) 0.006(1) N C1 0.019(1) 0.014(1) 0.017(1) 0.000(1) 0.000(1) -0.0015(9) C C2 0.015(1) 0.012(1) 0.015(1) 0.000(1) -0.0040(9) -0.001(1) C C3 0.020(1) 0.015(1) 0.017(1) 0.000(1) -0.003(1) -0.001(1) C C4 0.027(1) 0.024(1) 0.018(1) 0.002(1) -0.005(1) 0.001(1) C C5 0.027(1) 0.023(1) 0.022(1) 0.002(1) -0.010(1) 0.000(1) C C6 0.017(1) 0.020(1) 0.027(1) 0.001(1) -0.005(1) -0.001(1) C C7 0.015(1) 0.014(1) 0.020(1) 0.005(1) 0.0025(9) -0.001(1) C C8 0.023(1) 0.027(1) 0.029(1) -0.004(1) 0.003(1) -0.003(1) C C9 0.028(1) 0.033(2) 0.038(2) -0.007(1) 0.015(1) -0.002(1) C C10 0.032(1) 0.031(1) 0.024(1) 0.001(1) 0.010(1) 0.000(1) C C11 0.025(1) 0.033(2) 0.018(1) 0.001(1) 0.002(1) -0.002(1) C C12 0.021(1) 0.020(1) 0.011(1) 0.000(1) 0.0010(9) -0.0022(9) C C13 0.029(1) 0.031(2) 0.019(1) 0.003(1) 0.002(1) 0.009(1) C C14 0.032(2) 0.033(2) 0.024(1) 0.003(1) 0.009(1) 0.007(1) C C15 0.026(1) 0.033(1) 0.029(1) -0.001(1) 0.009(1) 0.002(1) C C16 0.022(1) 0.041(2) 0.027(1) 0.005(1) 0.003(1) 0.009(1) C C17 0.044(2) 0.048(2) 0.058(2) -0.001(2) 0.014(2) -0.004(2) C C111 0.013(1) 0.018(1) 0.013(1) 0.003(1) -0.0007(9) -0.0027(9) C C112 0.016(1) 0.019(1) 0.020(1) 0.001(1) -0.001(1) -0.001(1) C C113 0.022(1) 0.030(1) 0.016(1) 0.003(1) -0.001(1) -0.001(1) C C114 0.031(2) 0.027(1) 0.017(1) 0.004(1) 0.000(1) -0.006(1) C C115 0.032(1) 0.020(1) 0.023(1) 0.000(1) -0.004(1) -0.008(1) C C116 0.029(1) 0.017(1) 0.020(1) -0.001(1) -0.002(1) 0.000(1) C C121 0.017(1) 0.018(1) 0.012(1) -0.003(1) 0.002(1) -0.001(1) C C122 0.024(1) 0.022(1) 0.016(1) 0.001(1) 0.004(1) -0.002(1) C C123 0.015(1) 0.036(2) 0.024(1) 0.000(1) 0.006(1) -0.004(1) C C124 0.020(1) 0.037(2) 0.015(1) -0.006(1) 0.003(1) -0.001(1) C C125 0.027(1) 0.023(1) 0.017(1) -0.009(1) -0.001(1) 0.002(1) C C126 0.018(1) 0.022(1) 0.014(1) -0.005(1) 0.000(1) -0.001(1) C C131 0.014(1) 0.016(1) 0.016(1) -0.003(1) -0.002(1) 0.001(1) C C132 0.017(1) 0.026(1) 0.021(1) -0.001(1) 0.001(1) 0.000(1) C C133 0.017(1) 0.040(2) 0.031(1) 0.006(1) 0.004(1) -0.006(2) C C134 0.019(1) 0.039(2) 0.033(2) 0.006(1) -0.004(1) 0.006(1) C C135 0.026(1) 0.028(1) 0.024(1) -0.003(1) -0.008(1) 0.006(1) C C136 0.018(1) 0.020(1) 0.017(1) -0.003(1) -0.002(1) 0.000(1) C C211 0.013(1) 0.017(1) 0.014(1) -0.003(1) -0.003(1) 0.0014(9) C C212 0.020(1) 0.020(1) 0.018(1) -0.001(1) 0.004(1) 0.0007(9) C C213 0.022(1) 0.024(1) 0.025(1) 0.003(1) -0.001(1) 0.009(1) C C214 0.021(1) 0.032(1) 0.018(1) -0.006(1) -0.001(1) 0.007(1) C C215 0.025(1) 0.033(2) 0.015(1) -0.007(1) 0.003(1) -0.004(1) C C216 0.020(1) 0.019(1) 0.018(1) -0.003(1) 0.001(1) 0.001(1) C C221 0.016(1) 0.017(1) 0.013(1) 0.003(1) -0.001(1) 0.004(1) C C222 0.024(1) 0.022(1) 0.021(1) 0.003(1) -0.003(1) -0.003(1) C C223 0.032(2) 0.030(1) 0.023(1) 0.008(1) -0.003(1) -0.009(1) C C224 0.025(1) 0.035(2) 0.020(1) 0.012(1) 0.004(1) 0.001(1) C C225 0.017(1) 0.030(1) 0.022(1) 0.002(1) 0.001(1) 0.005(1) C C226 0.019(1) 0.024(1) 0.017(1) 0.002(1) 0.000(1) 0.000(1) C C231 0.016(1) 0.013(1) 0.019(1) 0.002(1) -0.004(1) -0.002(1) C C232 0.019(1) 0.018(1) 0.026(1) 0.003(1) -0.002(1) 0.000(1) C C233 0.018(1) 0.027(1) 0.035(2) -0.004(1) 0.000(1) -0.001(1) C C234 0.022(1) 0.030(2) 0.036(2) 0.001(1) -0.011(1) -0.008(1) C C235 0.027(1) 0.025(1) 0.020(1) 0.003(1) -0.009(1) -0.006(1) C C236 0.025(1) 0.018(1) 0.019(1) 0.004(1) -0.005(1) -0.002(1) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0200 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 12496 _refine_ls_number_parameters 613 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.034 _refine_ls_R_factor_obs 0.034 _refine_ls_wR_factor_obs 0.043 _conventional_R1_(I>2\s(I)) 0.021 _reflections_with_I>2\s(I) 11393 _refine_ls_shift/su_max 0.020 _refine_ls_shift/esd_mean 0.003 _refine_ls_goodness_of_fit_all 0.949 _refine_ls_goodness_of_fit_obs 0.949 _refine_diff_density_max 2.102 _refine_diff_density_min -0.932 _refine_diff_density_esd 0.252 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au Cl1 2.375(1) 1_555 1_555 yes Au P1 2.363(1) 1_555 1_555 yes Au P2 2.384(1) 1_555 1_555 yes Au C2 2.053(2) 1_555 1_555 yes Cl2 C17 1.753(4) 1_555 1_555 yes Cl3 C17 1.763(4) 1_555 1_555 yes P1 C111 1.818(2) 1_555 1_555 yes P1 C121 1.811(3) 1_555 1_555 yes P1 C131 1.811(3) 1_555 1_555 yes P2 C211 1.814(2) 1_555 1_555 yes P2 C221 1.813(3) 1_555 1_555 yes P2 C231 1.802(3) 1_555 1_555 yes P3 F1 1.592(2) 1_555 1_555 yes P3 F2 1.593(2) 1_555 1_555 yes P3 F3 1.593(2) 1_555 1_555 yes P3 F4 1.603(2) 1_555 1_555 yes P3 F5 1.603(2) 1_555 1_555 yes P3 F6 1.603(2) 1_555 1_555 yes N1 C7 1.339(3) 1_555 1_555 yes N1 C11 1.345(3) 1_555 1_555 yes N2 C12 1.332(3) 1_555 1_555 yes N2 C16 1.347(3) 1_555 1_555 yes C1 C2 1.394(3) 1_555 1_555 yes C1 C6 1.397(3) 1_555 1_555 yes C1 C7 1.497(3) 1_555 1_555 yes C2 C3 1.410(3) 1_555 1_555 yes C3 C4 1.395(4) 1_555 1_555 yes C3 C12 1.488(3) 1_555 1_555 yes C4 C5 1.372(4) 1_555 1_555 yes C4 H1 0.970 1_555 1_555 yes C5 C6 1.379(4) 1_555 1_555 yes C5 H2 0.970 1_555 1_555 yes C6 H3 0.970 1_555 1_555 yes C7 C8 1.393(4) 1_555 1_555 yes C8 C9 1.384(4) 1_555 1_555 yes C8 H4 0.970 1_555 1_555 yes C9 C10 1.374(4) 1_555 1_555 yes C9 H5 0.970 1_555 1_555 yes C10 C11 1.376(4) 1_555 1_555 yes C10 H6 0.970 1_555 1_555 yes C11 H7 0.970 1_555 1_555 yes C12 C13 1.408(4) 1_555 1_555 yes C13 C14 1.371(4) 1_555 1_555 yes C13 H8 0.970 1_555 1_555 yes C14 C15 1.369(4) 1_555 1_555 yes C14 H9 0.970 1_555 1_555 yes C15 C16 1.378(4) 1_555 1_555 yes C15 H10 0.970 1_555 1_555 yes C16 H11 0.970 1_555 1_555 yes C17 H42 0.970 1_555 1_555 yes C17 H43 0.970 1_555 1_555 yes C111 C112 1.400(3) 1_555 1_555 yes C111 C116 1.389(3) 1_555 1_555 yes C112 C113 1.390(3) 1_555 1_555 yes C112 H12 0.970 1_555 1_555 yes C113 C114 1.388(4) 1_555 1_555 yes C113 H13 0.970 1_555 1_555 yes C114 C115 1.374(4) 1_555 1_555 yes C114 H14 0.970 1_555 1_555 yes C115 C116 1.394(4) 1_555 1_555 yes C115 H15 0.970 1_555 1_555 yes C116 H16 0.970 1_555 1_555 yes C121 C122 1.394(4) 1_555 1_555 yes C121 C126 1.407(4) 1_555 1_555 yes C122 C123 1.389(4) 1_555 1_555 yes C122 H17 0.970 1_555 1_555 yes C123 C124 1.386(4) 1_555 1_555 yes C123 H18 0.970 1_555 1_555 yes C124 C125 1.381(4) 1_555 1_555 yes C124 H19 0.970 1_555 1_555 yes C125 C126 1.386(4) 1_555 1_555 yes C125 H20 0.970 1_555 1_555 yes C126 H21 0.970 1_555 1_555 yes C131 C132 1.387(4) 1_555 1_555 yes C131 C136 1.406(3) 1_555 1_555 yes C132 C133 1.388(4) 1_555 1_555 yes C132 H22 0.970 1_555 1_555 yes C133 C134 1.380(4) 1_555 1_555 yes C133 H23 0.970 1_555 1_555 yes C134 C135 1.378(4) 1_555 1_555 yes C134 H24 0.970 1_555 1_555 yes C135 C136 1.385(4) 1_555 1_555 yes C135 H25 0.970 1_555 1_555 yes C136 H26 0.970 1_555 1_555 yes C211 C212 1.393(3) 1_555 1_555 yes C211 C216 1.392(3) 1_555 1_555 yes C212 C213 1.381(3) 1_555 1_555 yes C212 H27 0.970 1_555 1_555 yes C213 C214 1.393(4) 1_555 1_555 yes C213 H28 0.970 1_555 1_555 yes C214 C215 1.371(4) 1_555 1_555 yes C214 H29 0.970 1_555 1_555 yes C215 C216 1.391(4) 1_555 1_555 yes C215 H30 0.970 1_555 1_555 yes C216 H31 0.970 1_555 1_555 yes C221 C222 1.402(4) 1_555 1_555 yes C221 C226 1.385(4) 1_555 1_555 yes C222 C223 1.390(4) 1_555 1_555 yes C222 H32 0.970 1_555 1_555 yes C223 C224 1.387(4) 1_555 1_555 yes C223 H33 0.970 1_555 1_555 yes C224 C225 1.385(4) 1_555 1_555 yes C224 H34 0.970 1_555 1_555 yes C225 C226 1.382(4) 1_555 1_555 yes C225 H35 0.970 1_555 1_555 yes C226 H36 0.970 1_555 1_555 yes C231 C232 1.388(4) 1_555 1_555 yes C231 C236 1.410(4) 1_555 1_555 yes C232 C233 1.386(4) 1_555 1_555 yes C232 H37 0.970 1_555 1_555 yes C233 C234 1.395(4) 1_555 1_555 yes C233 H38 0.970 1_555 1_555 yes C234 C235 1.385(4) 1_555 1_555 yes C234 H39 0.970 1_555 1_555 yes C235 C236 1.383(4) 1_555 1_555 yes C235 H40 0.970 1_555 1_555 yes C236 H41 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Au P1 90.5(1) 1_555 1_555 1_555 yes Cl1 Au P2 90.4(1) 1_555 1_555 1_555 yes Cl1 Au C2 176.3(1) 1_555 1_555 1_555 yes P1 Au P2 176.3(1) 1_555 1_555 1_555 yes P1 Au C2 87.8(1) 1_555 1_555 1_555 yes P2 Au C2 91.5(1) 1_555 1_555 1_555 yes Au P1 C111 112.9(1) 1_555 1_555 1_555 yes Au P1 C121 110.3(1) 1_555 1_555 1_555 yes Au P1 C131 117.3(1) 1_555 1_555 1_555 yes C111 P1 C121 106.1(1) 1_555 1_555 1_555 yes C111 P1 C131 103.0(1) 1_555 1_555 1_555 yes C121 P1 C131 106.5(1) 1_555 1_555 1_555 yes Au P2 C211 111.6(1) 1_555 1_555 1_555 yes Au P2 C221 115.3(1) 1_555 1_555 1_555 yes Au P2 C231 113.7(1) 1_555 1_555 1_555 yes C211 P2 C221 103.7(1) 1_555 1_555 1_555 yes C211 P2 C231 105.5(1) 1_555 1_555 1_555 yes C221 P2 C231 106.1(1) 1_555 1_555 1_555 yes F1 P3 F2 179.7(1) 1_555 1_555 1_555 yes F1 P3 F3 90.2(1) 1_555 1_555 1_555 yes F1 P3 F4 89.7(1) 1_555 1_555 1_555 yes F1 P3 F5 89.6(1) 1_555 1_555 1_555 yes F1 P3 F6 90.2(1) 1_555 1_555 1_555 yes F2 P3 F3 90.0(1) 1_555 1_555 1_555 yes F2 P3 F4 90.0(1) 1_555 1_555 1_555 yes F2 P3 F5 90.2(1) 1_555 1_555 1_555 yes F2 P3 F6 89.9(1) 1_555 1_555 1_555 yes F3 P3 F4 180.0(1) 1_555 1_555 1_555 yes F3 P3 F5 90.2(1) 1_555 1_555 1_555 yes F3 P3 F6 90.2(1) 1_555 1_555 1_555 yes F4 P3 F5 89.8(1) 1_555 1_555 1_555 yes F4 P3 F6 89.8(1) 1_555 1_555 1_555 yes F5 P3 F6 179.6(1) 1_555 1_555 1_555 yes C7 N1 C11 117.3(2) 1_555 1_555 1_555 yes C12 N2 C16 117.9(2) 1_555 1_555 1_555 yes C2 C1 C6 119.3(2) 1_555 1_555 1_555 yes C2 C1 C7 123.2(2) 1_555 1_555 1_555 yes C6 C1 C7 117.5(2) 1_555 1_555 1_555 yes Au C2 C1 121.4(2) 1_555 1_555 1_555 yes Au C2 C3 118.6(2) 1_555 1_555 1_555 yes C1 C2 C3 120.0(2) 1_555 1_555 1_555 yes C2 C3 C4 118.6(2) 1_555 1_555 1_555 yes C2 C3 C12 123.5(2) 1_555 1_555 1_555 yes C4 C3 C12 117.8(2) 1_555 1_555 1_555 yes C3 C4 C5 121.5(2) 1_555 1_555 1_555 yes C3 C4 H1 119.3 1_555 1_555 1_555 yes C5 C4 H1 119.3 1_555 1_555 1_555 yes C4 C5 C6 119.7(2) 1_555 1_555 1_555 yes C4 C5 H2 120.2 1_555 1_555 1_555 yes C6 C5 H2 120.2 1_555 1_555 1_555 yes C1 C6 C5 120.9(2) 1_555 1_555 1_555 yes C1 C6 H3 119.6 1_555 1_555 1_555 yes C5 C6 H3 119.6 1_555 1_555 1_555 yes N1 C7 C1 117.5(2) 1_555 1_555 1_555 yes N1 C7 C8 122.3(2) 1_555 1_555 1_555 yes C1 C7 C8 120.1(2) 1_555 1_555 1_555 yes C7 C8 C9 119.0(2) 1_555 1_555 1_555 yes C7 C8 H4 120.5 1_555 1_555 1_555 yes C9 C8 H4 120.5 1_555 1_555 1_555 yes C8 C9 C10 119.1(3) 1_555 1_555 1_555 yes C8 C9 H5 120.4 1_555 1_555 1_555 yes C10 C9 H5 120.4 1_555 1_555 1_555 yes C9 C10 C11 118.3(2) 1_555 1_555 1_555 yes C9 C10 H6 120.8 1_555 1_555 1_555 yes C11 C10 H6 120.8 1_555 1_555 1_555 yes N1 C11 C10 124.0(2) 1_555 1_555 1_555 yes N1 C11 H7 118.0 1_555 1_555 1_555 yes C10 C11 H7 118.0 1_555 1_555 1_555 yes N2 C12 C3 117.2(2) 1_555 1_555 1_555 yes N2 C12 C13 121.7(2) 1_555 1_555 1_555 yes C3 C12 C13 121.0(2) 1_555 1_555 1_555 yes C12 C13 C14 118.9(3) 1_555 1_555 1_555 yes C12 C13 H8 120.5 1_555 1_555 1_555 yes C14 C13 H8 120.5 1_555 1_555 1_555 yes C13 C14 C15 119.6(3) 1_555 1_555 1_555 yes C13 C14 H9 120.2 1_555 1_555 1_555 yes C15 C14 H9 120.2 1_555 1_555 1_555 yes C14 C15 C16 118.4(3) 1_555 1_555 1_555 yes C14 C15 H10 120.8 1_555 1_555 1_555 yes C16 C15 H10 120.8 1_555 1_555 1_555 yes N2 C16 C15 123.4(3) 1_555 1_555 1_555 yes N2 C16 H11 118.3 1_555 1_555 1_555 yes C15 C16 H11 118.3 1_555 1_555 1_555 yes Cl2 C17 Cl3 110.0(2) 1_555 1_555 1_555 yes Cl2 C17 H42 109.3 1_555 1_555 1_555 yes Cl2 C17 H43 109.3 1_555 1_555 1_555 yes Cl3 C17 H42 109.3 1_555 1_555 1_555 yes Cl3 C17 H43 109.3 1_555 1_555 1_555 yes H42 C17 H43 109.5 1_555 1_555 1_555 yes P1 C111 C112 122.1(2) 1_555 1_555 1_555 yes P1 C111 C116 117.9(2) 1_555 1_555 1_555 yes C112 C111 C116 119.8(2) 1_555 1_555 1_555 yes C111 C112 C113 119.6(2) 1_555 1_555 1_555 yes C111 C112 H12 120.2 1_555 1_555 1_555 yes C113 C112 H12 120.2 1_555 1_555 1_555 yes C112 C113 C114 120.1(2) 1_555 1_555 1_555 yes C112 C113 H13 120.0 1_555 1_555 1_555 yes C114 C113 H13 120.0 1_555 1_555 1_555 yes C113 C114 C115 120.4(2) 1_555 1_555 1_555 yes C113 C114 H14 119.8 1_555 1_555 1_555 yes C115 C114 H14 119.8 1_555 1_555 1_555 yes C114 C115 C116 120.1(2) 1_555 1_555 1_555 yes C114 C115 H15 120.0 1_555 1_555 1_555 yes C116 C115 H15 120.0 1_555 1_555 1_555 yes C111 C116 C115 120.0(2) 1_555 1_555 1_555 yes C111 C116 H16 120.0 1_555 1_555 1_555 yes C115 C116 H16 120.0 1_555 1_555 1_555 yes P1 C121 C122 120.0(2) 1_555 1_555 1_555 yes P1 C121 C126 120.7(2) 1_555 1_555 1_555 yes C122 C121 C126 119.2(2) 1_555 1_555 1_555 yes C121 C122 C123 120.3(2) 1_555 1_555 1_555 yes C121 C122 H17 119.9 1_555 1_555 1_555 yes C123 C122 H17 119.9 1_555 1_555 1_555 yes C122 C123 C124 120.0(3) 1_555 1_555 1_555 yes C122 C123 H18 120.0 1_555 1_555 1_555 yes C124 C123 H18 120.0 1_555 1_555 1_555 yes C123 C124 C125 120.2(3) 1_555 1_555 1_555 yes C123 C124 H19 119.9 1_555 1_555 1_555 yes C125 C124 H19 119.9 1_555 1_555 1_555 yes C124 C125 C126 120.5(2) 1_555 1_555 1_555 yes C124 C125 H20 119.7 1_555 1_555 1_555 yes C126 C125 H20 119.7 1_555 1_555 1_555 yes C121 C126 C125 119.8(2) 1_555 1_555 1_555 yes C121 C126 H21 120.1 1_555 1_555 1_555 yes C125 C126 H21 120.1 1_555 1_555 1_555 yes P1 C131 C132 120.5(2) 1_555 1_555 1_555 yes P1 C131 C136 120.4(2) 1_555 1_555 1_555 yes C132 C131 C136 119.1(2) 1_555 1_555 1_555 yes C131 C132 C133 120.6(2) 1_555 1_555 1_555 yes C131 C132 H22 119.7 1_555 1_555 1_555 yes C133 C132 H22 119.7 1_555 1_555 1_555 yes C132 C133 C134 120.0(3) 1_555 1_555 1_555 yes C132 C133 H23 120.0 1_555 1_555 1_555 yes C134 C133 H23 120.0 1_555 1_555 1_555 yes C133 C134 C135 120.1(3) 1_555 1_555 1_555 yes C133 C134 H24 120.0 1_555 1_555 1_555 yes C135 C134 H24 120.0 1_555 1_555 1_555 yes C134 C135 C136 120.7(2) 1_555 1_555 1_555 yes C134 C135 H25 119.6 1_555 1_555 1_555 yes C136 C135 H25 119.6 1_555 1_555 1_555 yes C131 C136 C135 119.5(2) 1_555 1_555 1_555 yes C131 C136 H26 120.2 1_555 1_555 1_555 yes C135 C136 H26 120.2 1_555 1_555 1_555 yes P2 C211 C212 118.2(2) 1_555 1_555 1_555 yes P2 C211 C216 121.7(2) 1_555 1_555 1_555 yes C212 C211 C216 120.1(2) 1_555 1_555 1_555 yes C211 C212 C213 120.2(2) 1_555 1_555 1_555 yes C211 C212 H27 119.9 1_555 1_555 1_555 yes C213 C212 H27 119.9 1_555 1_555 1_555 yes C212 C213 C214 119.5(2) 1_555 1_555 1_555 yes C212 C213 H28 120.2 1_555 1_555 1_555 yes C214 C213 H28 120.2 1_555 1_555 1_555 yes C213 C214 C215 120.5(2) 1_555 1_555 1_555 yes C213 C214 H29 119.7 1_555 1_555 1_555 yes C215 C214 H29 119.7 1_555 1_555 1_555 yes C214 C215 C216 120.5(2) 1_555 1_555 1_555 yes C214 C215 H30 119.7 1_555 1_555 1_555 yes C216 C215 H30 119.7 1_555 1_555 1_555 yes C211 C216 C215 119.2(2) 1_555 1_555 1_555 yes C211 C216 H31 120.4 1_555 1_555 1_555 yes C215 C216 H31 120.4 1_555 1_555 1_555 yes P2 C221 C222 120.9(2) 1_555 1_555 1_555 yes P2 C221 C226 119.8(2) 1_555 1_555 1_555 yes C222 C221 C226 119.1(2) 1_555 1_555 1_555 yes C221 C222 C223 119.9(3) 1_555 1_555 1_555 yes C221 C222 H32 120.0 1_555 1_555 1_555 yes C223 C222 H32 120.0 1_555 1_555 1_555 yes C222 C223 C224 120.2(3) 1_555 1_555 1_555 yes C222 C223 H33 119.9 1_555 1_555 1_555 yes C224 C223 H33 119.9 1_555 1_555 1_555 yes C223 C224 C225 119.9(3) 1_555 1_555 1_555 yes C223 C224 H34 120.0 1_555 1_555 1_555 yes C225 C224 H34 120.0 1_555 1_555 1_555 yes C224 C225 C226 120.1(3) 1_555 1_555 1_555 yes C224 C225 H35 120.0 1_555 1_555 1_555 yes C226 C225 H35 120.0 1_555 1_555 1_555 yes C221 C226 C225 120.8(2) 1_555 1_555 1_555 yes C221 C226 H36 119.6 1_555 1_555 1_555 yes C225 C226 H36 119.6 1_555 1_555 1_555 yes P2 C231 C232 122.1(2) 1_555 1_555 1_555 yes P2 C231 C236 118.6(2) 1_555 1_555 1_555 yes C232 C231 C236 119.2(2) 1_555 1_555 1_555 yes C231 C232 C233 120.7(2) 1_555 1_555 1_555 yes C231 C232 H37 119.7 1_555 1_555 1_555 yes C233 C232 H37 119.7 1_555 1_555 1_555 yes C232 C233 C234 120.0(3) 1_555 1_555 1_555 yes C232 C233 H38 120.0 1_555 1_555 1_555 yes C234 C233 H38 120.0 1_555 1_555 1_555 yes C233 C234 C235 119.7(3) 1_555 1_555 1_555 yes C233 C234 H39 120.2 1_555 1_555 1_555 yes C235 C234 H39 120.2 1_555 1_555 1_555 yes C234 C235 C236 120.8(2) 1_555 1_555 1_555 yes C234 C235 H40 119.6 1_555 1_555 1_555 yes C236 C235 H40 119.6 1_555 1_555 1_555 yes C231 C236 C235 119.7(2) 1_555 1_555 1_555 yes C231 C236 H41 120.2 1_555 1_555 1_555 yes C235 C236 H41 120.2 1_555 1_555 1_555 yes _chemical_name_common (Au(N$C!N)Cl(PPh3)2)(PF6)