Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title # Attachment '3.CIF' ;Gold(I)-Carbenes Derived from 4-Pyridylisocyanide Complexes: Macrocycles Supported by Hydrogen Bonds, and Luminescent Behavior ; _publ_contact_author_name 'Prof. Pablo Espinet' _publ_contact_author_email ESPINET@QI.UVA.ES loop_ _publ_author_name C.Bartolom M.Carrasco-Rando S.Coco C.Cordovilla P.Espinet ; J.M.Martin-Alvarez ; data_mcr123 _database_code_depnum_ccdc_archive 'CCDC 655314' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H17 Au F5 N3 O' _chemical_formula_weight 559.29 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' F F 0.0171 0.0103 '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 9.757(2) _cell_length_b 10.193(2) _cell_length_c 11.011(2) _cell_angle_alpha 95.063(4) _cell_angle_beta 109.391(4) _cell_angle_gamma 115.267(3) _cell_volume 899.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description PRISM _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.065 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 532 _exptl_absorpt_coefficient_mu 8.235 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.376755 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4202 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0376 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 23.28 _reflns_number_total 2561 _reflns_number_gt 2470 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0576P)^2^+1.3260P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0164(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2561 _refine_ls_number_parameters 244 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0308 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0864 _refine_ls_wR_factor_gt 0.0857 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 0.28536(3) 0.31281(2) 0.22992(2) 0.04051(18) Uani 1 1 d . . . C1 C 0.4742(9) 0.5303(8) 0.2927(7) 0.0409(15) Uani 1 1 d . . . N1 N 0.4486(7) 0.6436(6) 0.2712(6) 0.0409(13) Uani 1 1 d . . . C2 C 0.2805(9) 0.6180(9) 0.1869(8) 0.0535(19) Uani 1 1 d . . . H2A H 0.2604 0.6929 0.2269 0.064 Uiso 1 1 calc R . . H2B H 0.1976 0.5194 0.1828 0.064 Uiso 1 1 calc R . . C3 C 0.2641(11) 0.6278(11) 0.0461(9) 0.073(3) Uani 1 1 d . . . H3A H 0.3405 0.7278 0.0495 0.110 Uiso 1 1 calc R . . H3B H 0.1526 0.6050 -0.0080 0.110 Uiso 1 1 calc R . . H3C H 0.2889 0.5568 0.0080 0.110 Uiso 1 1 calc R . . C4 C 0.5753(9) 0.8037(8) 0.3281(7) 0.0458(16) Uani 1 1 d . . . H4A H 0.5443 0.8614 0.2698 0.055 Uiso 1 1 calc R . . H4B H 0.6811 0.8154 0.3327 0.055 Uiso 1 1 calc R . . C5 C 0.5946(11) 0.8650(9) 0.4660(8) 0.064(2) Uani 1 1 d . . . H5A H 0.4910 0.8564 0.4614 0.096 Uiso 1 1 calc R . . H5B H 0.6788 0.9690 0.5001 0.096 Uiso 1 1 calc R . . H5C H 0.6262 0.8086 0.5243 0.096 Uiso 1 1 calc R . . N2 N 0.6312(7) 0.5642(6) 0.3713(6) 0.0418(13) Uani 1 1 d . . . H2 H 0.7024 0.6573 0.4121 0.050 Uiso 1 1 calc R . . C11 C 0.6863(8) 0.4562(8) 0.3908(7) 0.0407(15) Uani 1 1 d . . . C12 C 0.6371(9) 0.3365(9) 0.2886(8) 0.0551(18) Uani 1 1 d . . . H12 H 0.5633 0.3206 0.2025 0.066 Uiso 1 1 calc R . . C13 C 0.7016(11) 0.2403(9) 0.3187(11) 0.073(2) Uani 1 1 d . . . H13 H 0.6669 0.1580 0.2500 0.088 Uiso 1 1 calc R . . N3 N 0.8099(9) 0.2570(8) 0.4387(10) 0.072(2) Uani 1 1 d . . . C14 C 0.8539(10) 0.3724(10) 0.5353(9) 0.061(2) Uani 1 1 d . . . H14 H 0.9282 0.3852 0.6203 0.073 Uiso 1 1 calc R . . C15 C 0.7969(9) 0.4750(9) 0.5183(8) 0.0484(17) Uani 1 1 d . . . H15 H 0.8312 0.5542 0.5897 0.058 Uiso 1 1 calc R . . C21 C 0.0868(9) 0.1016(9) 0.1788(7) 0.0446(16) Uani 1 1 d . . . C22 C 0.0990(9) -0.0269(8) 0.1842(7) 0.0454(16) Uani 1 1 d . . . F1 F 0.2497(6) -0.0222(5) 0.2209(5) 0.0665(12) Uani 1 1 d . . . C23 C -0.0350(9) -0.1673(8) 0.1547(7) 0.0493(17) Uani 1 1 d . . . F2 F -0.0174(6) -0.2905(5) 0.1638(6) 0.0790(14) Uani 1 1 d . . . C24 C -0.1929(9) -0.1822(8) 0.1117(7) 0.0520(18) Uani 1 1 d . . . F3 F -0.3250(6) -0.3166(5) 0.0821(5) 0.0750(13) Uani 1 1 d . . . C25 C -0.2096(9) -0.0572(9) 0.1006(7) 0.0526(18) Uani 1 1 d . . . F4 F -0.3634(6) -0.0709(6) 0.0576(6) 0.0781(15) Uani 1 1 d . . . C26 C -0.0714(9) 0.0798(8) 0.1347(7) 0.0481(17) Uani 1 1 d . . . F5 F -0.0980(6) 0.1998(6) 0.1247(6) 0.0724(14) Uani 1 1 d . . . O1 O 0.9548(7) 0.8464(6) 0.5134(7) 0.0746(17) Uani 1 1 d D . . H3 H 1.065(5) 0.860(12) 0.562(7) 0.112 Uiso 1 1 d D . . H4 H 0.946(11) 0.847(14) 0.423(4) 0.112 Uiso 1 1 d 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 0.0395(2) 0.0379(2) 0.0447(2) 0.01345(13) 0.01684(14) 0.01912(15) C1 0.044(4) 0.043(4) 0.042(4) 0.016(3) 0.017(3) 0.026(3) N1 0.038(3) 0.040(3) 0.048(3) 0.018(3) 0.016(2) 0.022(3) C2 0.038(4) 0.048(4) 0.080(5) 0.030(4) 0.020(4) 0.026(3) C3 0.059(5) 0.073(6) 0.067(5) 0.032(5) 0.006(4) 0.027(4) C4 0.045(4) 0.038(4) 0.056(4) 0.021(3) 0.017(3) 0.022(3) C5 0.076(5) 0.046(4) 0.074(5) 0.013(4) 0.035(4) 0.030(4) N2 0.036(3) 0.035(3) 0.053(3) 0.012(3) 0.014(3) 0.020(2) C11 0.034(3) 0.041(4) 0.060(4) 0.025(3) 0.025(3) 0.022(3) C12 0.052(4) 0.054(4) 0.065(5) 0.009(4) 0.022(4) 0.032(4) C13 0.062(5) 0.049(5) 0.120(8) 0.017(5) 0.044(5) 0.033(4) N3 0.064(4) 0.061(5) 0.128(7) 0.053(5) 0.053(5) 0.045(4) C14 0.053(4) 0.070(5) 0.085(6) 0.047(5) 0.036(4) 0.041(4) C15 0.043(4) 0.058(4) 0.058(4) 0.028(4) 0.026(3) 0.030(3) C21 0.043(4) 0.051(4) 0.043(4) 0.017(3) 0.014(3) 0.027(3) C22 0.045(4) 0.043(4) 0.049(4) 0.007(3) 0.018(3) 0.024(3) F1 0.050(2) 0.063(3) 0.085(3) 0.011(2) 0.016(2) 0.036(2) C23 0.056(4) 0.039(4) 0.050(4) 0.012(3) 0.020(3) 0.022(3) F2 0.081(3) 0.042(2) 0.106(4) 0.022(2) 0.027(3) 0.031(2) C24 0.050(4) 0.045(4) 0.054(4) 0.013(3) 0.025(3) 0.014(3) F3 0.062(3) 0.049(3) 0.092(3) 0.012(2) 0.039(3) 0.005(2) C25 0.043(4) 0.063(5) 0.054(4) 0.018(4) 0.024(3) 0.025(4) F4 0.043(2) 0.085(4) 0.107(4) 0.028(3) 0.032(3) 0.030(3) C26 0.055(4) 0.047(4) 0.055(4) 0.026(3) 0.029(3) 0.027(3) F5 0.064(3) 0.059(3) 0.109(4) 0.034(3) 0.035(3) 0.041(2) O1 0.047(3) 0.054(3) 0.114(5) 0.026(3) 0.017(3) 0.028(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.045(7) . ? Au1 C21 2.051(8) . ? C1 N1 1.307(9) . ? C1 N2 1.353(9) . ? N1 C4 1.472(9) . ? N1 C2 1.484(9) . ? C2 C3 1.521(12) . ? C4 C5 1.508(11) . ? N2 C11 1.420(9) . ? C11 C12 1.373(11) . ? C11 C15 1.394(10) . ? C12 C13 1.383(11) . ? C13 N3 1.331(12) . ? N3 C14 1.321(12) . ? C14 C15 1.379(11) . ? C21 C26 1.363(10) . ? C21 C22 1.369(11) . ? C22 F1 1.367(9) . ? C22 C23 1.379(11) . ? C23 F2 1.346(9) . ? C23 C24 1.387(11) . ? C24 F3 1.335(8) . ? C24 C25 1.362(11) . ? C25 F4 1.354(9) . ? C25 C26 1.368(11) . ? C26 F5 1.361(9) . ? 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 C21 174.3(2) . . ? N1 C1 N2 116.7(6) . . ? N1 C1 Au1 122.7(5) . . ? N2 C1 Au1 120.3(5) . . ? C1 N1 C4 125.3(6) . . ? C1 N1 C2 120.8(6) . . ? C4 N1 C2 113.9(5) . . ? N1 C2 C3 110.9(7) . . ? N1 C4 C5 111.9(6) . . ? C1 N2 C11 124.3(6) . . ? C12 C11 C15 119.1(7) . . ? C12 C11 N2 122.5(6) . . ? C15 C11 N2 118.4(7) . . ? C11 C12 C13 117.5(8) . . ? N3 C13 C12 124.7(8) . . ? C14 N3 C13 116.5(7) . . ? N3 C14 C15 124.2(8) . . ? C14 C15 C11 117.9(8) . . ? C26 C21 C22 114.6(7) . . ? C26 C21 Au1 120.9(5) . . ? C22 C21 Au1 124.5(5) . . ? F1 C22 C21 120.7(7) . . ? F1 C22 C23 115.5(6) . . ? C21 C22 C23 123.8(7) . . ? F2 C23 C22 122.0(7) . . ? F2 C23 C24 119.1(7) . . ? C22 C23 C24 118.9(7) . . ? F3 C24 C25 121.1(7) . . ? F3 C24 C23 120.2(7) . . ? C25 C24 C23 118.7(7) . . ? F4 C25 C24 119.0(7) . . ? F4 C25 C26 121.2(7) . . ? C24 C25 C26 119.8(7) . . ? F5 C26 C21 119.6(7) . . ? F5 C26 C25 116.2(7) . . ? C21 C26 C25 124.2(7) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 23.28 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.103 _refine_diff_density_min -1.288 _refine_diff_density_rms 0.135 # Attachment '4.CIF' data_mcr148 _database_code_depnum_ccdc_archive 'CCDC 655315' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H17 Au F9 N3' _chemical_formula_weight 655.32 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.714(3) _cell_length_b 12.890(4) _cell_length_c 19.055(6) _cell_angle_alpha 98.662(7) _cell_angle_beta 103.113(6) _cell_angle_gamma 105.187(7) _cell_volume 2411.0(12) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description PRISM _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.805 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 6.180 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.364399 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11430 _diffrn_reflns_av_R_equivalents 0.0315 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 23.32 _reflns_number_total 6929 _reflns_number_gt 5148 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0774P)^2^+3.1105P] 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 6929 _refine_ls_number_parameters 677 _refine_ls_number_restraints 100 _refine_ls_R_factor_all 0.0618 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1365 _refine_ls_wR_factor_gt 0.1189 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.49956(4) 0.21877(3) 0.44089(2) 0.05879(16) Uani 1 1 d . . . C21 C 0.6442(9) 0.1754(7) 0.5096(6) 0.057(3) Uani 1 1 d . . . C22 C 0.6300(10) 0.1384(8) 0.5739(6) 0.058(2) Uani 1 1 d . . . C23 C 0.7241(11) 0.1015(8) 0.6162(6) 0.066(3) Uani 1 1 d . . . H23 H 0.7104 0.0797 0.6589 0.079 Uiso 1 1 calc R . . C24 C 0.8384(11) 0.0962(8) 0.5962(6) 0.066(3) Uani 1 1 d . A . C25 C 0.8602(11) 0.1315(9) 0.5352(7) 0.080(3) Uani 1 1 d . . . H25 H 0.9375 0.1298 0.5213 0.096 Uiso 1 1 calc R . . C26 C 0.7653(12) 0.1701(10) 0.4941(7) 0.081(3) Uani 1 1 d . . . C27 C 0.5123(12) 0.1438(11) 0.6008(6) 0.075(3) Uani 1 1 d . . . F1 F 0.3947(6) 0.0933(5) 0.5523(4) 0.0774(17) Uani 1 1 d . . . F2 F 0.5140(7) 0.2486(7) 0.6219(4) 0.112(3) Uani 1 1 d . . . F3 F 0.5065(9) 0.1000(9) 0.6595(4) 0.131(3) Uani 1 1 d . . . C28 C 0.9381(15) 0.0557(13) 0.6410(9) 0.086(4) Uani 1 1 d . . . F4A F 1.024(5) 0.129(3) 0.688(3) 0.17(3) Uani 0.60(7) 1 d P A 1 F5A F 0.890(2) -0.030(4) 0.658(3) 0.16(3) Uani 0.60(7) 1 d P A 1 F6A F 1.018(7) 0.029(6) 0.600(3) 0.20(2) Uani 0.60(7) 1 d P A 1 F4B F 0.930(6) 0.057(6) 0.7124(19) 0.12(3) Uani 0.40(7) 1 d P A 2 F5B F 0.951(6) -0.033(4) 0.612(3) 0.13(3) Uani 0.40(7) 1 d P A 2 F6B F 1.066(3) 0.110(5) 0.656(4) 0.13(3) Uani 0.40(7) 1 d P A 2 C29 C 0.7939(19) 0.209(2) 0.4249(17) 0.160(10) Uani 1 1 d . . . F7 F 0.9159(11) 0.2057(11) 0.4202(7) 0.184(6) Uani 1 1 d . . . F8 F 0.7010(16) 0.1394(14) 0.3604(7) 0.186(6) Uani 1 1 d . . . F9 F 0.7899(11) 0.3060(9) 0.4212(8) 0.184(6) Uani 1 1 d . . . C1 C 0.3637(9) 0.2686(8) 0.3700(6) 0.058(2) Uani 1 1 d . . . N1 N 0.3409(11) 0.2417(8) 0.2976(5) 0.077(3) Uani 1 1 d . . . C16 C 0.3967(15) 0.1571(12) 0.2623(7) 0.096(4) Uani 1 1 d . . . H16A H 0.4315 0.1194 0.2989 0.115 Uiso 1 1 calc R . . H16B H 0.3252 0.1027 0.2229 0.115 Uiso 1 1 calc R . . C17 C 0.5036(18) 0.2110(15) 0.2326(10) 0.132(6) Uani 1 1 d . . . H17A H 0.4653 0.2322 0.1885 0.197 Uiso 1 1 calc R . . H17B H 0.5523 0.1610 0.2211 0.197 Uiso 1 1 calc R . . H17C H 0.5638 0.2754 0.2685 0.197 Uiso 1 1 calc R . . C18 C 0.2493(16) 0.2794(12) 0.2461(7) 0.094(4) Uani 1 1 d . . . H18A H 0.2697 0.2715 0.1989 0.113 Uiso 1 1 calc R . . H18B H 0.2631 0.3570 0.2647 0.113 Uiso 1 1 calc R . . C19 C 0.1035(19) 0.2154(14) 0.2348(9) 0.139(7) Uani 1 1 d . . . H19A H 0.0909 0.1379 0.2201 0.209 Uiso 1 1 calc R . . H19B H 0.0471 0.2377 0.1970 0.209 Uiso 1 1 calc R . . H19C H 0.0799 0.2300 0.2802 0.209 Uiso 1 1 calc R . . N2 N 0.3088(8) 0.3425(6) 0.3951(4) 0.058(2) Uani 1 1 d . . . H2 H 0.2770 0.3792 0.3654 0.069 Uiso 1 1 calc R . . C11 C 0.3006(9) 0.3631(8) 0.4686(5) 0.055(2) Uani 1 1 d . . . C12 C 0.2596(10) 0.2778(9) 0.5018(6) 0.064(3) Uani 1 1 d . . . H12 H 0.2397 0.2052 0.4768 0.077 Uiso 1 1 calc R . . C13 C 0.2484(11) 0.3006(9) 0.5709(6) 0.067(3) Uani 1 1 d . . . H13 H 0.2184 0.2421 0.5924 0.081 Uiso 1 1 calc R . . N3 N 0.2784(9) 0.4037(9) 0.6103(5) 0.075(3) Uani 1 1 d . . . C14 C 0.3212(12) 0.4869(9) 0.5797(6) 0.073(3) Uani 1 1 d . . . H14 H 0.3448 0.5587 0.6070 0.087 Uiso 1 1 calc R . . C15 C 0.3316(12) 0.4695(8) 0.5085(6) 0.067(3) Uani 1 1 d . . . H15 H 0.3593 0.5290 0.4875 0.081 Uiso 1 1 calc R . . Au2 Au 0.93603(4) 0.66931(4) 0.12661(2) 0.06236(17) Uani 1 1 d . . . C41 C 1.0524(10) 0.6909(7) 0.0551(5) 0.054(2) Uani 1 1 d . . . C42 C 1.1876(10) 0.7471(9) 0.0748(5) 0.061(3) Uani 1 1 d . . . C43 C 1.2643(11) 0.7552(10) 0.0264(6) 0.076(3) Uani 1 1 d . . . H43 H 1.3558 0.7935 0.0438 0.091 Uiso 1 1 calc R . . C44 C 1.2085(13) 0.7078(11) -0.0479(7) 0.083(3) Uani 1 1 d . B . C45 C 1.0755(13) 0.6525(10) -0.0720(6) 0.076(3) Uani 1 1 d . . . H45 H 1.0352 0.6198 -0.1218 0.091 Uiso 1 1 calc R . . C46 C 0.9986(10) 0.6447(9) -0.0214(6) 0.063(3) Uani 1 1 d . . . C47 C 1.2621(13) 0.7990(12) 0.1542(7) 0.090(4) Uani 1 1 d . . . F10 F 1.3849(8) 0.8694(8) 0.1636(4) 0.128(3) Uani 1 1 d . . . F11 F 1.2779(8) 0.7253(7) 0.1960(4) 0.109(2) Uani 1 1 d . . . F12 F 1.2007(8) 0.8627(7) 0.1878(4) 0.118(3) Uani 1 1 d . . . C48 C 1.293(2) 0.714(3) -0.1016(12) 0.140(9) Uani 1 1 d . . . F13A F 1.392(5) 0.804(4) -0.080(2) 0.17(2) Uani 0.62(6) 1 d P B 3 F14A F 1.339(7) 0.625(6) -0.102(4) 0.29(3) Uani 0.62(6) 1 d P B 3 F15A F 1.228(3) 0.704(5) -0.1656(10) 0.20(3) Uani 0.62(6) 1 d P B 3 F13B F 1.418(3) 0.746(5) -0.071(3) 0.119(19) Uani 0.38(6) 1 d P B 4 F14B F 1.271(10) 0.799(8) -0.139(6) 0.28(5) Uani 0.38(6) 1 d P B 4 F15B F 1.290(7) 0.623(5) -0.139(3) 0.16(3) Uani 0.38(6) 1 d P B 4 C49 C 0.8472(12) 0.5858(11) -0.0559(7) 0.081(3) Uani 1 1 d . . . F16 F 0.8149(8) 0.5405(8) -0.1274(4) 0.120(3) Uani 1 1 d . . . F17 F 0.7763(7) 0.6565(6) -0.0497(5) 0.106(2) Uani 1 1 d . . . F18 F 0.7972(7) 0.5074(6) -0.0245(4) 0.093(2) Uani 1 1 d . . . C2 C 0.8147(10) 0.6492(9) 0.1951(5) 0.060(3) Uani 1 1 d . C . N4 N 0.7044(9) 0.6790(10) 0.1822(6) 0.090(3) Uani 1 1 d U . . C36 C 0.6085(14) 0.6686(14) 0.2269(7) 0.110(5) Uani 1 1 d DU C . H36A H 0.5589 0.7210 0.2195 0.131 Uiso 1 1 calc R . . H36B H 0.6569 0.6850 0.2788 0.131 Uiso 1 1 calc R . . C37 C 0.5105(16) 0.5515(19) 0.2043(10) 0.170(8) Uani 1 1 d DU . . H37A H 0.4653 0.5345 0.1525 0.254 Uiso 1 1 calc R C . H37B H 0.4454 0.5461 0.2320 0.254 Uiso 1 1 calc R . . H37C H 0.5594 0.5002 0.2145 0.254 Uiso 1 1 calc R . . C38A C 0.684(8) 0.746(9) 0.116(4) 0.120(14) Uani 0.32(4) 1 d PDU C 5 H38A H 0.6749 0.8178 0.1322 0.144 Uiso 0.32(4) 1 calc PR C 5 H38B H 0.7520 0.7510 0.0897 0.144 Uiso 0.32(4) 1 calc PR C 5 C39A C 0.550(7) 0.658(8) 0.074(4) 0.17(2) Uani 0.32(4) 1 d PDU C 5 H39A H 0.5525 0.5876 0.0826 0.256 Uiso 0.32(4) 1 calc PR C 5 H39B H 0.5338 0.6560 0.0217 0.256 Uiso 0.32(4) 1 calc PR C 5 H39C H 0.4781 0.6767 0.0901 0.256 Uiso 0.32(4) 1 calc PR C 5 C38B C 0.644(9) 0.673(8) 0.099(4) 0.124(15) Uani 0.29(4) 1 d PDU C 6 H38C H 0.6007 0.7307 0.0982 0.149 Uiso 0.29(4) 1 calc PR C 6 H38D H 0.7213 0.6987 0.0804 0.149 Uiso 0.29(4) 1 calc PR C 6 C39B C 0.546(8) 0.576(9) 0.037(5) 0.19(3) Uani 0.29(4) 1 d PDU C 6 H39D H 0.5901 0.5216 0.0279 0.292 Uiso 0.29(4) 1 d PR C 6 H39E H 0.5194 0.6009 -0.0076 0.292 Uiso 0.29(4) 1 d PR C 6 H39F H 0.4678 0.5446 0.0522 0.292 Uiso 0.29(4) 1 d PR C 6 C38C C 0.670(6) 0.735(4) 0.128(3) 0.108(10) Uani 0.41(3) 1 d PDU C 7 H38E H 0.5729 0.7077 0.1070 0.129 Uiso 0.41(3) 1 calc PR C 7 H38F H 0.7093 0.7156 0.0886 0.129 Uiso 0.41(3) 1 calc PR C 7 C39C C 0.710(4) 0.861(3) 0.149(2) 0.142(15) Uani 0.41(3) 1 d PDU C 7 H39G H 0.7221 0.8846 0.2009 0.213 Uiso 0.41(3) 1 calc PR C 7 H39H H 0.6404 0.8855 0.1216 0.213 Uiso 0.41(3) 1 calc PR C 7 H39I H 0.7928 0.8921 0.1375 0.213 Uiso 0.41(3) 1 calc PR C 7 N5 N 0.8389(8) 0.6086(7) 0.2557(4) 0.060(2) Uani 1 1 d . . . H5 H 0.7823 0.6066 0.2815 0.072 Uiso 1 1 calc R C . C31 C 0.9473(9) 0.5687(8) 0.2819(5) 0.052(2) Uani 1 1 d . C . C32 C 1.0741(10) 0.6144(8) 0.2772(6) 0.062(3) Uani 1 1 d . . . H32 H 1.0942 0.6758 0.2568 0.074 Uiso 1 1 calc R C . C33 C 1.1731(11) 0.5672(9) 0.3037(6) 0.072(3) Uani 1 1 d . C . H33 H 1.2590 0.5980 0.2993 0.086 Uiso 1 1 calc R . . N6 N 1.1527(9) 0.4809(8) 0.3349(5) 0.074(2) Uani 1 1 d . . . C34 C 1.0292(13) 0.4408(11) 0.3399(7) 0.090(4) Uani 1 1 d . C . H34 H 1.0121 0.3811 0.3621 0.107 Uiso 1 1 calc R . . C35 C 0.9260(11) 0.4790(10) 0.3155(7) 0.076(3) Uani 1 1 d . . . H35 H 0.8415 0.4462 0.3209 0.091 Uiso 1 1 calc R C . 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 0.0636(3) 0.0642(3) 0.0672(3) 0.0236(2) 0.0317(2) 0.0342(2) C21 0.049(5) 0.051(5) 0.088(8) 0.026(5) 0.034(5) 0.026(4) C22 0.052(6) 0.055(6) 0.066(7) 0.012(5) 0.015(5) 0.017(5) C23 0.068(7) 0.070(7) 0.061(7) 0.014(5) 0.015(5) 0.027(5) C24 0.066(7) 0.055(6) 0.077(8) 0.018(6) 0.015(6) 0.022(5) C25 0.056(7) 0.079(7) 0.125(11) 0.044(8) 0.035(7) 0.035(6) C26 0.079(8) 0.083(8) 0.108(10) 0.046(7) 0.047(7) 0.037(6) C27 0.071(8) 0.102(9) 0.057(7) 0.022(7) 0.015(6) 0.035(7) F1 0.059(4) 0.091(4) 0.083(4) 0.020(4) 0.023(3) 0.020(3) F2 0.077(5) 0.118(6) 0.121(6) -0.037(5) 0.018(4) 0.038(4) F3 0.113(6) 0.244(11) 0.083(5) 0.077(6) 0.051(5) 0.088(7) C28 0.072(9) 0.079(10) 0.108(12) 0.012(9) 0.012(9) 0.040(8) F4A 0.12(3) 0.12(2) 0.19(5) -0.03(2) -0.08(3) 0.06(2) F5A 0.086(13) 0.13(3) 0.27(7) 0.14(4) -0.005(19) 0.024(14) F6A 0.26(5) 0.28(6) 0.21(4) 0.16(4) 0.11(3) 0.21(5) F4B 0.13(4) 0.19(6) 0.09(2) 0.07(3) 0.041(18) 0.11(4) F5B 0.15(5) 0.09(3) 0.14(4) 0.00(2) -0.03(3) 0.09(4) F6B 0.049(16) 0.17(6) 0.20(5) 0.09(5) 0.03(2) 0.04(2) C29 0.103(13) 0.23(2) 0.27(3) 0.20(2) 0.127(16) 0.122(15) F7 0.146(8) 0.281(13) 0.277(14) 0.210(12) 0.156(9) 0.154(9) F8 0.197(13) 0.33(2) 0.152(10) 0.148(12) 0.123(9) 0.171(14) F9 0.164(9) 0.187(9) 0.347(17) 0.218(12) 0.173(10) 0.123(8) C1 0.053(6) 0.066(6) 0.071(7) 0.018(5) 0.034(5) 0.031(5) N1 0.112(8) 0.094(7) 0.050(5) 0.023(5) 0.038(5) 0.059(6) C16 0.133(12) 0.116(10) 0.077(8) 0.035(8) 0.052(8) 0.073(9) C17 0.153(15) 0.174(16) 0.130(13) 0.069(12) 0.103(12) 0.081(13) C18 0.142(13) 0.111(10) 0.061(8) 0.043(8) 0.038(8) 0.069(10) C19 0.155(17) 0.140(14) 0.104(12) 0.033(11) -0.013(12) 0.055(13) N2 0.068(5) 0.068(5) 0.054(5) 0.022(4) 0.028(4) 0.036(4) C11 0.050(5) 0.072(7) 0.054(6) 0.017(5) 0.024(5) 0.029(5) C12 0.070(7) 0.068(6) 0.066(7) 0.018(6) 0.038(6) 0.023(5) C13 0.068(7) 0.069(7) 0.074(8) 0.025(6) 0.032(6) 0.022(5) N3 0.076(6) 0.109(8) 0.059(6) 0.023(6) 0.039(5) 0.042(6) C14 0.094(9) 0.068(7) 0.069(7) 0.013(6) 0.040(7) 0.034(6) C15 0.092(8) 0.056(6) 0.067(7) 0.017(6) 0.040(6) 0.029(6) Au2 0.0548(3) 0.0909(3) 0.0556(3) 0.0282(2) 0.02357(19) 0.0325(2) C41 0.062(6) 0.056(5) 0.052(6) 0.022(5) 0.018(5) 0.024(5) C42 0.063(7) 0.072(6) 0.050(6) 0.019(5) 0.019(5) 0.018(5) C43 0.062(7) 0.095(8) 0.066(7) 0.019(7) 0.028(6) 0.008(6) C44 0.083(9) 0.098(9) 0.069(8) 0.013(7) 0.038(7) 0.018(7) C45 0.087(9) 0.098(8) 0.044(6) 0.014(6) 0.027(6) 0.024(7) C46 0.057(6) 0.073(7) 0.061(7) 0.021(6) 0.015(5) 0.020(5) C47 0.066(8) 0.110(10) 0.074(9) -0.009(8) 0.033(7) 0.000(7) F10 0.076(5) 0.180(8) 0.076(5) 0.002(5) 0.018(4) -0.029(5) F11 0.099(6) 0.137(6) 0.086(5) 0.047(5) 0.014(4) 0.030(5) F12 0.101(6) 0.141(7) 0.087(5) -0.022(5) 0.023(4) 0.026(5) C48 0.109(17) 0.19(2) 0.080(14) -0.004(17) 0.051(12) -0.016(18) F13A 0.18(3) 0.19(3) 0.14(2) 0.01(2) 0.12(2) 0.01(3) F14A 0.32(6) 0.41(8) 0.27(6) 0.04(5) 0.23(5) 0.22(6) F15A 0.148(18) 0.38(6) 0.052(13) 0.060(18) 0.054(12) 0.02(3) F13B 0.055(17) 0.16(4) 0.11(2) -0.02(3) 0.048(15) 0.00(2) F14B 0.34(9) 0.39(8) 0.44(10) 0.37(8) 0.36(9) 0.29(8) F15B 0.21(5) 0.17(4) 0.09(3) 0.01(2) 0.10(3) 0.02(3) C49 0.072(8) 0.104(9) 0.066(8) 0.026(7) 0.014(6) 0.028(7) F16 0.092(5) 0.177(8) 0.052(4) -0.003(5) 0.001(4) 0.009(5) F17 0.075(5) 0.117(6) 0.130(6) 0.034(5) 0.014(4) 0.046(4) F18 0.076(4) 0.094(5) 0.101(5) 0.037(4) 0.015(4) 0.012(4) C2 0.057(6) 0.085(7) 0.057(6) 0.036(6) 0.025(5) 0.034(5) N4 0.065(6) 0.163(10) 0.081(6) 0.063(7) 0.035(5) 0.066(6) C36 0.089(9) 0.206(14) 0.091(9) 0.076(10) 0.051(7) 0.094(9) C37 0.073(10) 0.29(2) 0.139(15) 0.063(15) 0.044(10) 0.017(11) C38A 0.11(2) 0.21(3) 0.09(2) 0.08(2) 0.041(17) 0.09(3) C39A 0.14(3) 0.26(5) 0.11(3) 0.07(3) -0.01(2) 0.08(3) C38B 0.10(2) 0.23(4) 0.080(13) 0.07(2) 0.037(14) 0.07(3) C39B 0.13(4) 0.31(6) 0.11(3) 0.04(4) 0.00(3) 0.05(5) C38C 0.083(19) 0.23(3) 0.08(2) 0.082(17) 0.048(15) 0.11(2) C39C 0.13(3) 0.23(2) 0.17(3) 0.14(3) 0.06(2) 0.14(3) N5 0.060(5) 0.082(6) 0.052(5) 0.023(5) 0.026(4) 0.033(4) C31 0.048(6) 0.068(6) 0.052(6) 0.012(5) 0.023(4) 0.029(5) C32 0.053(6) 0.071(6) 0.070(7) 0.033(6) 0.019(5) 0.023(5) C33 0.051(6) 0.091(8) 0.082(8) 0.031(7) 0.022(5) 0.026(6) N6 0.076(6) 0.094(6) 0.084(6) 0.050(6) 0.041(5) 0.048(5) C34 0.100(10) 0.106(9) 0.118(10) 0.079(8) 0.073(8) 0.059(8) C35 0.072(7) 0.097(8) 0.106(9) 0.058(7) 0.061(7) 0.053(6) _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 2.045(9) . ? Au1 C1 2.053(10) . ? C21 C22 1.405(14) . ? C21 C26 1.410(14) . ? C22 C23 1.376(14) . ? C22 C27 1.479(16) . ? C23 C24 1.378(15) . ? C24 C25 1.355(16) . ? C24 C28 1.468(16) . ? C25 C26 1.383(15) . ? C26 C29 1.54(2) . ? C27 F1 1.314(12) . ? C27 F3 1.331(13) . ? C27 F2 1.345(14) . ? C28 F4A 1.21(3) . ? C28 F5A 1.21(2) . ? C28 F5B 1.25(4) . ? C28 F6B 1.31(4) . ? C28 F6A 1.36(4) . ? C28 F4B 1.38(3) . ? C29 F9 1.28(2) . ? C29 F7 1.341(16) . ? C29 F8 1.40(3) . ? C1 N1 1.321(13) . ? C1 N2 1.329(11) . ? N1 C18 1.455(15) . ? N1 C16 1.517(15) . ? C16 C17 1.453(19) . ? C18 C19 1.51(2) . ? N2 C11 1.413(12) . ? C11 C12 1.372(14) . ? C11 C15 1.378(13) . ? C12 C13 1.344(15) . ? C13 N3 1.341(13) . ? N3 C14 1.323(14) . ? C14 C15 1.376(15) . ? Au2 C2 2.039(10) . ? Au2 C41 2.048(10) . ? C41 C42 1.373(13) . ? C41 C46 1.411(13) . ? C42 C43 1.366(15) . ? C42 C47 1.498(16) . ? C43 C44 1.377(16) . ? C44 C45 1.350(16) . ? C44 C48 1.51(2) . ? C45 C46 1.400(15) . ? C46 C49 1.536(16) . ? C47 F11 1.347(16) . ? C47 F10 1.344(13) . ? C47 F12 1.353(15) . ? C48 F15A 1.23(3) . ? C48 F13B 1.26(5) . ? C48 F15B 1.27(6) . ? C48 F13A 1.29(4) . ? C48 F14A 1.36(7) . ? C48 F14B 1.43(5) . ? C49 F18 1.308(14) . ? C49 F16 1.324(14) . ? C49 F17 1.339(14) . ? C2 N4 1.319(12) . ? C2 N5 1.339(11) . ? N4 C38C 1.39(5) . ? N4 C36 1.468(15) . ? N4 C38B 1.56(7) . ? N4 C38A 1.64(7) . ? C36 C37 1.53(2) . ? C38A C39A 1.53(3) . ? C38B C39B 1.54(3) . ? C38C C39C 1.53(3) . ? N5 C31 1.410(11) . ? C31 C32 1.361(13) . ? C31 C35 1.397(13) . ? C32 C33 1.392(14) . ? C33 N6 1.331(13) . ? N6 C34 1.320(14) . ? C34 C35 1.342(15) . ? 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 C1 176.4(4) . . ? C22 C21 C26 112.1(9) . . ? C22 C21 Au1 124.2(7) . . ? C26 C21 Au1 123.5(8) . . ? C23 C22 C21 123.3(10) . . ? C23 C22 C27 117.0(10) . . ? C21 C22 C27 119.6(9) . . ? C22 C23 C24 121.0(11) . . ? C25 C24 C23 119.3(10) . . ? C25 C24 C28 119.9(12) . . ? C23 C24 C28 120.8(12) . . ? C24 C25 C26 118.8(11) . . ? C25 C26 C21 125.5(11) . . ? C25 C26 C29 117.0(11) . . ? C21 C26 C29 117.4(10) . . ? F1 C27 F3 104.8(10) . . ? F1 C27 F2 105.7(9) . . ? F3 C27 F2 105.6(10) . . ? F1 C27 C22 114.9(10) . . ? F3 C27 C22 113.6(9) . . ? F2 C27 C22 111.4(10) . . ? F4A C28 F5A 119(3) . . ? F4A C28 F5B 126(3) . . ? F5A C28 F5B 59(2) . . ? F4A C28 F6B 41(3) . . ? F5A C28 F6B 127(2) . . ? F5B C28 F6B 94(3) . . ? F4A C28 F6A 98(3) . . ? F5A C28 F6A 103(3) . . ? F5B C28 F6A 46(3) . . ? F6B C28 F6A 57(3) . . ? F4A C28 F4B 65(2) . . ? F5A C28 F4B 61(2) . . ? F5B C28 F4B 112(3) . . ? F6B C28 F4B 99(3) . . ? F6A C28 F4B 137(2) . . ? F4A C28 C24 112.0(17) . . ? F5A C28 C24 114.2(16) . . ? F5B C28 C24 116(2) . . ? F6B C28 C24 119(2) . . ? F6A C28 C24 109(2) . . ? F4B C28 C24 114.4(15) . . ? F9 C29 F7 106.7(15) . . ? F9 C29 F8 105.6(17) . . ? F7 C29 F8 107(2) . . ? F9 C29 C26 116(2) . . ? F7 C29 C26 110.5(14) . . ? F8 C29 C26 111.1(16) . . ? N1 C1 N2 116.1(9) . . ? N1 C1 Au1 122.1(7) . . ? N2 C1 Au1 121.1(7) . . ? C1 N1 C18 123.4(9) . . ? C1 N1 C16 121.0(9) . . ? C18 N1 C16 115.2(9) . . ? C17 C16 N1 110.0(12) . . ? N1 C18 C19 112.1(11) . . ? C1 N2 C11 122.7(8) . . ? C12 C11 C15 118.3(9) . . ? C12 C11 N2 120.9(9) . . ? C15 C11 N2 120.9(9) . . ? C13 C12 C11 119.2(10) . . ? N3 C13 C12 123.1(10) . . ? C14 N3 C13 118.4(9) . . ? N3 C14 C15 121.5(10) . . ? C14 C15 C11 119.5(10) . . ? C2 Au2 C41 177.9(3) . . ? C42 C41 C46 113.0(9) . . ? C42 C41 Au2 125.4(7) . . ? C46 C41 Au2 121.6(7) . . ? C43 C42 C41 124.1(10) . . ? C43 C42 C47 115.6(10) . . ? C41 C42 C47 120.2(9) . . ? C42 C43 C44 121.2(11) . . ? C45 C44 C43 118.4(11) . . ? C45 C44 C48 120.0(14) . . ? C43 C44 C48 121.6(14) . . ? C44 C45 C46 119.6(10) . . ? C45 C46 C41 123.7(10) . . ? C45 C46 C49 114.9(10) . . ? C41 C46 C49 121.4(10) . . ? F11 C47 F10 107.3(12) . . ? F11 C47 F12 105.8(10) . . ? F10 C47 F12 102.9(11) . . ? F11 C47 C42 113.6(11) . . ? F10 C47 C42 113.4(10) . . ? F12 C47 C42 113.1(12) . . ? F15A C48 F13B 131(3) . . ? F15A C48 F15B 72(3) . . ? F13B C48 F15B 95(5) . . ? F15A C48 F13A 111(4) . . ? F13B C48 F13A 41(3) . . ? F15B C48 F13A 127(4) . . ? F15A C48 F14A 105(4) . . ? F13B C48 F14A 70(4) . . ? F15B C48 F14A 34(4) . . ? F13A C48 F14A 111(4) . . ? F15A C48 F14B 52(4) . . ? F13B C48 F14B 104(5) . . ? F15B C48 F14B 119(5) . . ? F13A C48 F14B 66(5) . . ? F14A C48 F14B 146(4) . . ? F15A C48 C44 113(2) . . ? F13B C48 C44 114(3) . . ? F15B C48 C44 116(3) . . ? F13A C48 C44 111(3) . . ? F14A C48 C44 106(3) . . ? F14B C48 C44 107(3) . . ? F18 C49 F16 106.3(11) . . ? F18 C49 F17 105.3(11) . . ? F16 C49 F17 106.1(10) . . ? F18 C49 C46 113.9(9) . . ? F16 C49 C46 113.6(11) . . ? F17 C49 C46 110.9(10) . . ? N4 C2 N5 114.8(9) . . ? N4 C2 Au2 120.4(7) . . ? N5 C2 Au2 124.8(7) . . ? C2 N4 C38C 124(2) . . ? C2 N4 C36 125.8(9) . . ? C38C N4 C36 110(2) . . ? C2 N4 C38B 113(4) . . ? C38C N4 C38B 32(4) . . ? C36 N4 C38B 116(3) . . ? C2 N4 C38A 116(3) . . ? C38C N4 C38A 8(5) . . ? C36 N4 C38A 118(3) . . ? C38B N4 C38A 32(3) . . ? N4 C36 C37 109.8(13) . . ? C39A C38A N4 91(5) . . ? C39B C38B N4 130(7) . . ? N4 C38C C39C 119(4) . . ? C2 N5 C31 126.9(8) . . ? C32 C31 C35 117.4(9) . . ? C32 C31 N5 123.3(9) . . ? C35 C31 N5 119.2(8) . . ? C31 C32 C33 118.5(10) . . ? N6 C33 C32 124.2(10) . . ? C34 N6 C33 115.2(9) . . ? N6 C34 C35 125.5(10) . . ? C34 C35 C31 119.1(10) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 23.32 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.747 _refine_diff_density_min -0.607 _refine_diff_density_rms 0.174 # Attachment '6.CIF' data_mc147 _database_code_depnum_ccdc_archive 'CCDC 655316' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H11 Au F9 N3' _chemical_formula_weight 613.24 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.4570(8) _cell_length_b 14.2139(13) _cell_length_c 15.7496(14) _cell_angle_alpha 63.952(2) _cell_angle_beta 89.816(2) _cell_angle_gamma 79.969(2) _cell_volume 1866.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description PLATE _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.182 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 7.975 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.314669 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8911 _diffrn_reflns_av_R_equivalents 0.0430 _diffrn_reflns_av_sigmaI/netI 0.0658 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 23.36 _reflns_number_total 5385 _reflns_number_gt 3842 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0465P)^2^+2.7824P] 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 5385 _refine_ls_number_parameters 525 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0668 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.0916 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.18091(4) 0.97405(3) 0.27329(3) 0.05107(16) Uani 1 1 d . . . C21 C 0.3896(11) 0.9079(8) 0.3297(7) 0.054(3) Uani 1 1 d . . . C22 C 0.5038(12) 0.8743(9) 0.2826(7) 0.058(3) Uani 1 1 d . . . C23 C 0.6427(12) 0.8306(9) 0.3242(8) 0.062(3) Uani 1 1 d . . . H23 H 0.7125 0.8084 0.2916 0.074 Uiso 1 1 calc R . . C24 C 0.6789(12) 0.8194(9) 0.4116(8) 0.058(3) Uani 1 1 d . . . C25 C 0.5742(13) 0.8484(9) 0.4602(8) 0.068(3) Uani 1 1 d . . . H25 H 0.5975 0.8397 0.5209 0.082 Uiso 1 1 calc R . . C26 C 0.4335(12) 0.8907(9) 0.4202(7) 0.058(3) Uani 1 1 d . . . C27 C 0.4688(14) 0.8826(12) 0.1869(10) 0.075(4) Uani 1 1 d . . . F1 F 0.4246(11) 0.9819(8) 0.1204(6) 0.125(3) Uani 1 1 d . . . F2 F 0.3670(10) 0.8314(8) 0.1827(6) 0.114(3) Uani 1 1 d . . . F3 F 0.5813(9) 0.8418(9) 0.1540(6) 0.123(3) Uani 1 1 d . . . C28 C 0.8275(18) 0.7812(15) 0.4516(11) 0.098(5) Uani 1 1 d . . . F4 F 0.9150(11) 0.8259(14) 0.4099(11) 0.297(13) Uani 1 1 d . . . F5 F 0.8749(12) 0.6795(11) 0.4664(11) 0.184(6) Uani 1 1 d . . . F6 F 0.8502(10) 0.7586(11) 0.5382(9) 0.177(6) Uani 1 1 d . . . C29 C 0.3262(16) 0.9232(16) 0.4774(10) 0.097(5) Uani 1 1 d . . . F7 F 0.2752(9) 1.0285(9) 0.4377(7) 0.120(3) Uani 1 1 d . . . F8 F 0.2111(9) 0.8775(9) 0.4895(6) 0.117(3) Uani 1 1 d . . . F9 F 0.3820(9) 0.8999(9) 0.5639(6) 0.128(4) Uani 1 1 d . . . C1 C -0.0291(11) 1.0407(8) 0.2273(7) 0.050(3) Uani 1 1 d . . . N1 N -0.0981(10) 1.1135(8) 0.2515(6) 0.063(2) Uani 1 1 d . . . H1 H -0.1860 1.1416 0.2288 0.076 Uiso 1 1 calc R . . C16 C -0.0361(13) 1.1492(10) 0.3138(9) 0.076(4) Uani 1 1 d . . . H16A H -0.0151 1.0912 0.3764 0.115 Uiso 1 1 calc R . . H16B H -0.1034 1.2069 0.3161 0.115 Uiso 1 1 calc R . . H16C H 0.0512 1.1733 0.2901 0.115 Uiso 1 1 calc R . . N2 N -0.1111(10) 1.0192(8) 0.1706(6) 0.063(3) Uani 1 1 d . . . H2 H -0.1973 1.0561 0.1550 0.076 Uiso 1 1 calc R . . C11 C -0.0763(12) 0.9458(9) 0.1336(7) 0.054(3) Uani 1 1 d . . . C12 C -0.1534(12) 0.9629(9) 0.0544(8) 0.065(3) Uani 1 1 d . . . H12 H -0.2283 1.0217 0.0273 0.078 Uiso 1 1 calc R . . C13 C -0.1228(14) 0.8943(11) 0.0129(9) 0.077(4) Uani 1 1 d . . . H13 H -0.1755 0.9100 -0.0431 0.092 Uiso 1 1 calc R . . N3 N -0.0189(12) 0.8050(8) 0.0511(6) 0.070(3) Uani 1 1 d . . . C14 C 0.0539(14) 0.7899(9) 0.1308(8) 0.070(3) Uani 1 1 d . . . H14 H 0.1276 0.7304 0.1583 0.085 Uiso 1 1 calc R . . C15 C 0.0285(12) 0.8547(8) 0.1746(7) 0.058(3) Uani 1 1 d . . . H15 H 0.0808 0.8377 0.2310 0.069 Uiso 1 1 calc R . . Au2 Au 0.12553(4) 0.40831(3) 0.16758(3) 0.05213(16) Uani 1 1 d . . . C41 C 0.1787(12) 0.4764(8) 0.2494(7) 0.058(3) Uani 1 1 d . . . C42 C 0.3214(12) 0.4871(10) 0.2661(8) 0.065(3) Uani 1 1 d . . . C43 C 0.3605(13) 0.5294(9) 0.3256(8) 0.068(3) Uani 1 1 d . . . H43 H 0.4558 0.5341 0.3344 0.082 Uiso 1 1 calc R . . C44 C 0.2545(14) 0.5638(8) 0.3706(7) 0.058(3) Uani 1 1 d . . . C45 C 0.1153(13) 0.5611(9) 0.3537(7) 0.062(3) Uani 1 1 d . . . H45 H 0.0433 0.5873 0.3824 0.075 Uiso 1 1 calc R . . C46 C 0.0807(11) 0.5199(8) 0.2944(7) 0.051(3) Uani 1 1 d . . . C47 C 0.4410(17) 0.4496(19) 0.2203(14) 0.110(6) Uani 1 1 d . . . F10 F 0.4203(10) 0.4793(12) 0.1315(8) 0.167(5) Uani 1 1 d . . . F11 F 0.5676(9) 0.4747(12) 0.2313(9) 0.182(6) Uani 1 1 d . . . F12 F 0.4738(12) 0.3425(11) 0.2569(10) 0.169(5) Uani 1 1 d . . . C48 C 0.2958(18) 0.6096(12) 0.4344(10) 0.083(4) Uani 1 1 d . . . F13 F 0.4274(12) 0.6351(8) 0.4245(7) 0.132(3) Uani 1 1 d . . . F14 F 0.3133(14) 0.5378(9) 0.5224(7) 0.156(4) Uani 1 1 d . . . F15 F 0.2103(12) 0.6916(10) 0.4263(9) 0.187(7) Uani 1 1 d . . . C49 C -0.0773(14) 0.5229(10) 0.2763(9) 0.069(3) Uani 1 1 d . . . F16 F -0.1097(8) 0.4265(7) 0.3072(6) 0.094(2) Uani 1 1 d . . . F17 F -0.1622(8) 0.5742(7) 0.3168(7) 0.112(3) Uani 1 1 d . . . F18 F -0.1238(7) 0.5749(6) 0.1827(5) 0.092(2) Uani 1 1 d . . . C2 C 0.0677(12) 0.3460(9) 0.0830(7) 0.056(3) Uani 1 1 d . . . N4 N -0.0699(10) 0.3529(8) 0.0566(6) 0.068(3) Uani 1 1 d . . . H4 H -0.0853 0.3237 0.0208 0.081 Uiso 1 1 calc R . . C36 C -0.1935(13) 0.4049(10) 0.0833(9) 0.076(4) Uani 1 1 d . . . H36A H -0.1696 0.4056 0.1422 0.115 Uiso 1 1 calc R . . H36B H -0.2710 0.3671 0.0906 0.115 Uiso 1 1 calc R . . H36C H -0.2227 0.4769 0.0349 0.115 Uiso 1 1 calc R . . N5 N 0.1598(10) 0.2970(7) 0.0450(6) 0.066(3) Uani 1 1 d . . . H5 H 0.1258 0.2873 -0.0004 0.080 Uiso 1 1 calc R . . C31 C 0.3095(13) 0.2592(8) 0.0723(8) 0.057(3) Uani 1 1 d . . . C32 C 0.4032(15) 0.2655(10) 0.0037(10) 0.081(4) Uani 1 1 d . . . H32 H 0.3706 0.2976 -0.0601 0.097 Uiso 1 1 calc R . . C33 C 0.5449(15) 0.2231(12) 0.0326(10) 0.089(4) Uani 1 1 d . . . H33 H 0.6078 0.2287 -0.0142 0.107 Uiso 1 1 calc R . . N6 N 0.6012(11) 0.1743(9) 0.1222(8) 0.076(3) Uani 1 1 d . . . C34 C 0.5109(14) 0.1677(10) 0.1863(9) 0.070(3) Uani 1 1 d . . . H34 H 0.5470 0.1345 0.2496 0.085 Uiso 1 1 calc R . . C35 C 0.3597(13) 0.2086(8) 0.1648(9) 0.066(3) Uani 1 1 d . . . H35 H 0.2981 0.2008 0.2126 0.079 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 0.0435(3) 0.0625(3) 0.0547(3) -0.0326(2) 0.00370(19) -0.0105(2) C21 0.041(6) 0.058(7) 0.068(7) -0.031(6) 0.008(5) -0.014(5) C22 0.055(7) 0.062(7) 0.057(7) -0.026(6) 0.009(6) -0.016(6) C23 0.050(7) 0.067(8) 0.070(8) -0.034(6) 0.008(6) -0.008(6) C24 0.037(6) 0.065(7) 0.067(7) -0.028(6) -0.004(6) -0.001(5) C25 0.059(8) 0.086(9) 0.067(7) -0.047(7) -0.013(6) 0.003(7) C26 0.045(7) 0.086(8) 0.057(7) -0.046(6) 0.003(5) -0.008(6) C27 0.048(8) 0.101(11) 0.093(10) -0.061(10) 0.005(7) -0.007(7) F1 0.162(9) 0.126(8) 0.068(5) -0.036(5) -0.009(5) 0.001(7) F2 0.114(7) 0.181(9) 0.108(6) -0.108(7) 0.028(5) -0.063(7) F3 0.072(6) 0.218(10) 0.109(6) -0.111(7) 0.014(4) 0.005(6) C28 0.083(12) 0.118(14) 0.061(9) -0.023(9) -0.004(8) 0.018(10) F4 0.052(6) 0.31(2) 0.242(15) 0.147(14) -0.049(7) -0.065(9) F5 0.102(8) 0.177(11) 0.278(16) -0.135(12) -0.069(9) 0.057(8) F6 0.078(7) 0.272(15) 0.171(11) -0.120(11) -0.052(7) 0.055(8) C29 0.066(10) 0.158(16) 0.081(10) -0.076(11) -0.013(8) 0.009(11) F7 0.085(6) 0.175(9) 0.148(8) -0.133(8) -0.014(5) 0.024(6) F8 0.072(6) 0.216(11) 0.103(6) -0.104(7) 0.038(5) -0.042(6) F9 0.086(6) 0.240(11) 0.096(6) -0.119(7) 0.002(5) -0.005(6) C1 0.041(6) 0.060(7) 0.044(6) -0.017(5) 0.004(5) -0.016(5) N1 0.048(6) 0.078(7) 0.070(6) -0.042(6) 0.005(5) -0.007(5) C16 0.066(9) 0.084(9) 0.085(9) -0.049(8) 0.020(7) 0.000(7) N2 0.049(6) 0.075(7) 0.062(6) -0.029(5) -0.005(5) -0.005(5) C11 0.057(7) 0.064(7) 0.053(6) -0.030(6) 0.008(6) -0.027(6) C12 0.062(8) 0.067(8) 0.063(7) -0.026(6) -0.009(6) -0.016(6) C13 0.080(9) 0.081(9) 0.066(8) -0.024(8) -0.020(7) -0.029(8) N3 0.097(8) 0.068(7) 0.050(6) -0.023(5) -0.009(5) -0.039(6) C14 0.079(9) 0.053(7) 0.068(8) -0.018(6) 0.002(7) -0.008(6) C15 0.061(8) 0.054(7) 0.052(6) -0.017(6) -0.013(5) -0.015(6) Au2 0.0438(3) 0.0615(3) 0.0586(3) -0.0337(2) 0.0010(2) -0.0095(2) C41 0.057(8) 0.057(7) 0.056(7) -0.022(6) 0.003(6) -0.007(6) C42 0.046(7) 0.095(9) 0.080(8) -0.063(8) 0.002(6) -0.012(6) C43 0.052(7) 0.082(9) 0.079(8) -0.044(7) -0.009(6) -0.011(6) C44 0.074(9) 0.059(7) 0.041(6) -0.030(6) -0.014(6) 0.010(6) C45 0.064(8) 0.063(7) 0.056(7) -0.028(6) -0.003(6) 0.003(6) C46 0.042(6) 0.053(6) 0.059(6) -0.028(6) 0.001(5) -0.009(5) C47 0.059(10) 0.19(2) 0.141(16) -0.123(16) 0.017(10) -0.032(11) F10 0.085(7) 0.345(18) 0.152(9) -0.175(12) 0.045(6) -0.065(9) F11 0.059(6) 0.345(17) 0.300(15) -0.274(14) 0.040(7) -0.066(8) F12 0.105(8) 0.208(13) 0.244(15) -0.170(12) -0.008(8) 0.035(8) C48 0.091(11) 0.089(10) 0.076(10) -0.051(9) -0.020(8) 0.004(9) F13 0.137(9) 0.156(9) 0.151(9) -0.108(8) -0.012(7) -0.041(7) F14 0.251(13) 0.169(10) 0.074(6) -0.061(7) -0.002(7) -0.089(9) F15 0.141(9) 0.216(12) 0.280(14) -0.218(12) -0.097(9) 0.075(9) C49 0.072(9) 0.066(8) 0.070(8) -0.037(7) 0.005(7) 0.005(7) F16 0.079(5) 0.099(6) 0.115(6) -0.050(5) 0.023(4) -0.039(4) F17 0.062(5) 0.149(8) 0.161(8) -0.106(7) 0.027(5) -0.008(5) F18 0.059(4) 0.102(6) 0.092(6) -0.032(5) -0.015(4) 0.007(4) C2 0.053(7) 0.059(7) 0.056(6) -0.030(6) -0.001(5) 0.002(6) N4 0.045(6) 0.093(7) 0.075(6) -0.046(6) -0.011(5) -0.013(5) C36 0.052(8) 0.096(10) 0.082(9) -0.040(8) -0.005(6) -0.014(7) N5 0.067(7) 0.074(7) 0.069(6) -0.048(6) -0.025(5) 0.005(5) C31 0.069(8) 0.054(7) 0.056(7) -0.034(6) -0.009(6) -0.005(6) C32 0.073(10) 0.087(10) 0.077(9) -0.042(8) -0.015(8) 0.014(8) C33 0.072(10) 0.109(11) 0.087(10) -0.049(9) 0.025(8) -0.005(8) N6 0.060(7) 0.095(8) 0.072(7) -0.042(6) -0.002(6) 0.003(6) C34 0.063(9) 0.075(8) 0.072(8) -0.037(7) -0.025(7) 0.003(7) C35 0.069(9) 0.051(7) 0.072(8) -0.027(6) 0.003(6) -0.001(6) _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 2.029(10) . ? Au1 C21 2.049(10) . ? C21 C26 1.388(14) . ? C21 C22 1.438(14) . ? C22 C23 1.380(14) . ? C22 C27 1.494(16) . ? C23 C24 1.353(15) . ? C24 C25 1.366(15) . ? C24 C28 1.452(18) . ? C25 C26 1.387(14) . ? C26 C29 1.501(17) . ? C27 F2 1.321(15) . ? C27 F1 1.328(15) . ? C27 F3 1.335(13) . ? C28 F4 1.154(19) . ? C28 F6 1.266(16) . ? C28 F5 1.351(19) . ? C29 F8 1.335(18) . ? C29 F9 1.337(14) . ? C29 F7 1.338(18) . ? C1 N1 1.323(13) . ? C1 N2 1.348(13) . ? N1 C16 1.452(14) . ? N2 C11 1.396(13) . ? C11 C12 1.351(14) . ? C11 C15 1.378(15) . ? C12 C13 1.387(16) . ? C13 N3 1.355(15) . ? N3 C14 1.347(14) . ? C14 C15 1.364(15) . ? Au2 C2 2.017(11) . ? Au2 C41 2.030(11) . ? C41 C46 1.387(14) . ? C41 C42 1.421(15) . ? C42 C43 1.397(14) . ? C42 C47 1.486(19) . ? C43 C44 1.368(15) . ? C44 C45 1.354(15) . ? C44 C48 1.501(16) . ? C45 C46 1.368(14) . ? C46 C49 1.511(16) . ? C47 F10 1.275(19) . ? C47 F11 1.340(17) . ? C47 F12 1.35(2) . ? C48 F15 1.253(15) . ? C48 F14 1.299(16) . ? C48 F13 1.346(17) . ? C49 F16 1.330(14) . ? C49 F17 1.336(13) . ? C49 F18 1.359(13) . ? C2 N5 1.324(13) . ? C2 N4 1.341(13) . ? N4 C36 1.435(14) . ? N5 C31 1.419(14) . ? C31 C35 1.354(14) . ? C31 C32 1.376(17) . ? C32 C33 1.359(17) . ? C33 N6 1.332(16) . ? N6 C34 1.303(15) . ? C34 C35 1.428(15) . ? 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 C21 175.3(4) . . ? C26 C21 C22 113.2(9) . . ? C26 C21 Au1 121.6(8) . . ? C22 C21 Au1 125.2(8) . . ? C23 C22 C21 122.6(10) . . ? C23 C22 C27 118.8(10) . . ? C21 C22 C27 118.6(10) . . ? C24 C23 C22 120.9(11) . . ? C23 C24 C25 118.9(10) . . ? C23 C24 C28 120.6(12) . . ? C25 C24 C28 120.5(11) . . ? C24 C25 C26 120.8(10) . . ? C25 C26 C21 123.4(10) . . ? C25 C26 C29 117.3(10) . . ? C21 C26 C29 119.3(10) . . ? F2 C27 F1 104.7(11) . . ? F2 C27 F3 103.9(11) . . ? F1 C27 F3 105.5(12) . . ? F2 C27 C22 115.1(12) . . ? F1 C27 C22 113.9(11) . . ? F3 C27 C22 112.7(10) . . ? F4 C28 F6 109(2) . . ? F4 C28 F5 104.0(17) . . ? F6 C28 F5 93.2(13) . . ? F4 C28 C24 119.0(14) . . ? F6 C28 C24 116.9(13) . . ? F5 C28 C24 111.3(16) . . ? F8 C29 F9 106.9(14) . . ? F8 C29 F7 105.9(12) . . ? F9 C29 F7 104.7(13) . . ? F8 C29 C26 112.9(13) . . ? F9 C29 C26 113.0(11) . . ? F7 C29 C26 112.8(14) . . ? N1 C1 N2 113.5(9) . . ? N1 C1 Au1 120.5(8) . . ? N2 C1 Au1 126.0(8) . . ? C1 N1 C16 124.7(9) . . ? C1 N2 C11 129.4(10) . . ? C12 C11 C15 117.6(10) . . ? C12 C11 N2 118.2(10) . . ? C15 C11 N2 124.2(10) . . ? C11 C12 C13 121.2(11) . . ? N3 C13 C12 122.2(11) . . ? C14 N3 C13 114.8(10) . . ? N3 C14 C15 125.5(11) . . ? C14 C15 C11 118.6(10) . . ? C2 Au2 C41 177.8(4) . . ? C46 C41 C42 111.7(10) . . ? C46 C41 Au2 124.4(8) . . ? C42 C41 Au2 123.9(8) . . ? C43 C42 C41 124.5(11) . . ? C43 C42 C47 115.7(11) . . ? C41 C42 C47 119.8(10) . . ? C44 C43 C42 118.0(11) . . ? C45 C44 C43 120.4(10) . . ? C45 C44 C48 121.2(12) . . ? C43 C44 C48 118.3(12) . . ? C44 C45 C46 120.0(11) . . ? C45 C46 C41 125.2(10) . . ? C45 C46 C49 117.1(10) . . ? C41 C46 C49 117.7(10) . . ? F10 C47 F11 105.0(16) . . ? F10 C47 F12 103.3(15) . . ? F11 C47 F12 102.6(16) . . ? F10 C47 C42 116.7(15) . . ? F11 C47 C42 115.0(13) . . ? F12 C47 C42 112.5(16) . . ? F15 C48 F14 110.2(14) . . ? F15 C48 F13 105.9(14) . . ? F14 C48 F13 99.7(12) . . ? F15 C48 C44 114.4(11) . . ? F14 C48 C44 110.7(13) . . ? F13 C48 C44 114.8(13) . . ? F16 C49 F17 107.0(11) . . ? F16 C49 F18 105.5(11) . . ? F17 C49 F18 105.0(10) . . ? F16 C49 C46 113.2(10) . . ? F17 C49 C46 112.5(10) . . ? F18 C49 C46 113.0(11) . . ? N5 C2 N4 112.4(10) . . ? N5 C2 Au2 124.3(8) . . ? N4 C2 Au2 123.2(8) . . ? C2 N4 C36 125.4(10) . . ? C2 N5 C31 126.0(9) . . ? C35 C31 C32 119.6(11) . . ? C35 C31 N5 121.0(11) . . ? C32 C31 N5 119.1(10) . . ? C33 C32 C31 117.7(12) . . ? N6 C33 C32 125.5(13) . . ? C34 N6 C33 116.1(11) . . ? N6 C34 C35 123.6(11) . . ? C31 C35 C34 117.5(12) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 23.36 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.898 _refine_diff_density_min -0.713 _refine_diff_density_rms 0.136