# 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 _publ_contact_author_name 'Jack Eichler' _publ_contact_author_email JACK.EICHLER@EMORY.EDU _publ_section_title ; Synthesis and characterization of gold(III) complexes possessing 2,9-dialkylphenanthroline ligands: To bind or not to bind? ; loop_ _publ_author_name 'Jack Eichler' 'Scott Bunge' 'Kenneth I Hardcastle' 'Zachary D Hudson' 'Cora MacBeth' 'Julia J Ng' ; M.R.Saadein ; 'Chinar D Sangvhi' # Attachment 'AuCIF_JFE.cif' data_jack005tet _database_code_depnum_ccdc_archive 'CCDC 713225' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (1) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H25 Au Cl4 N2' _chemical_formula_weight 632.19 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' _cell_length_a 24.553(3) _cell_length_b 24.553(3) _cell_length_c 7.7689(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4683.6(10) _cell_formula_units_Z 8 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 4130 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 24.33 _exptl_crystal_description irregular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.793 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 6.746 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.1733 _exptl_absorpt_correction_T_max 0.5519 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 23975 _diffrn_reflns_av_R_equivalents 0.0739 _diffrn_reflns_av_sigmaI/netI 0.0450 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_theta_max 25.04 _reflns_number_total 4157 _reflns_number_gt 2856 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4157 _refine_ls_number_parameters 250 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0771 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.1636 _refine_ls_wR_factor_gt 0.1337 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.090 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.001 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 0.226568(15) 0.517058(17) 0.02665(5) 0.03007(19) Uani 1 1 d . . . Cl1 Cl 0.14071(12) 0.55191(17) 0.0310(4) 0.0615(10) Uani 1 1 d . . . Cl2 Cl 0.22009(12) 0.50341(15) -0.2617(4) 0.0549(9) Uani 1 1 d . . . Cl3 Cl 0.31169(12) 0.48078(13) 0.0187(4) 0.0455(8) Uani 1 1 d . . . Cl4 Cl 0.23539(12) 0.53165(16) 0.3149(4) 0.0578(9) Uani 1 1 d . . . N1 N 0.4581(4) 0.6092(4) 0.4476(12) 0.032(2) Uani 1 1 d D . . N2 N 0.5621(4) 0.6234(4) 0.5480(12) 0.035(2) Uani 1 1 d . . . H21 H 0.477(7) 0.630(7) 0.512(19) 0.14(9) Uiso 1 1 d D . . C1 C 0.4044(4) 0.6055(5) 0.4031(15) 0.037(3) Uani 1 1 d . . . C2 C 0.3883(4) 0.5622(4) 0.3021(14) 0.039(3) Uani 1 1 d . . . H2 H 0.3510 0.5585 0.2723 0.047 Uiso 1 1 calc R . . C3 C 0.4251(4) 0.5244(4) 0.2438(13) 0.034(2) Uani 1 1 d . . . H3 H 0.4132 0.4948 0.1750 0.041 Uiso 1 1 calc R . . C4 C 0.4814(4) 0.5299(4) 0.2868(14) 0.034(2) Uani 1 1 d . . . C5 C 0.4959(4) 0.5726(4) 0.3887(13) 0.028(2) Uani 1 1 d . . . C6 C 0.5216(5) 0.4927(4) 0.2270(14) 0.035(2) Uani 1 1 d . . . H6 H 0.5116 0.4626 0.1569 0.042 Uiso 1 1 calc R . . C7 C 0.5754(5) 0.5008(5) 0.2724(15) 0.042(3) Uani 1 1 d . . . H7 H 0.6023 0.4766 0.2293 0.051 Uiso 1 1 calc R . . C8 C 0.5919(4) 0.5440(4) 0.3806(15) 0.036(3) Uani 1 1 d . . . C9 C 0.5524(4) 0.5816(5) 0.4432(13) 0.035(2) Uani 1 1 d . . . C10 C 0.6447(5) 0.5529(5) 0.4368(17) 0.047(3) Uani 1 1 d . . . H10 H 0.6731 0.5290 0.4022 0.057 Uiso 1 1 calc R . . C11 C 0.6556(5) 0.5951(6) 0.5400(17) 0.053(3) Uani 1 1 d . . . H11 H 0.6920 0.6012 0.5770 0.063 Uiso 1 1 calc R . . C12 C 0.6137(5) 0.6312(5) 0.5955(17) 0.044(3) Uani 1 1 d . . . C13 C 0.3678(5) 0.6485(5) 0.4672(15) 0.041(3) Uani 1 1 d . . . H13A H 0.3417 0.6585 0.3752 0.049 Uiso 1 1 calc R . . H13B H 0.3895 0.6813 0.4955 0.049 Uiso 1 1 calc R . . C14 C 0.3354(4) 0.6302(4) 0.6302(15) 0.039(3) Uani 1 1 d . . . H14A H 0.3121 0.5987 0.5996 0.047 Uiso 1 1 calc R . . H14B H 0.3615 0.6179 0.7192 0.047 Uiso 1 1 calc R . . C15 C 0.3003(5) 0.6743(5) 0.7041(18) 0.056(4) Uani 1 1 d . . . H15A H 0.2736 0.6857 0.6155 0.068 Uiso 1 1 calc R . . H15B H 0.3236 0.7062 0.7302 0.068 Uiso 1 1 calc R . . C16 C 0.2695(6) 0.6589(6) 0.865(2) 0.070(4) Uani 1 1 d . . . H16A H 0.2416 0.6318 0.8370 0.105 Uiso 1 1 calc R . . H16B H 0.2521 0.6913 0.9140 0.105 Uiso 1 1 calc R . . H16C H 0.2949 0.6435 0.9497 0.105 Uiso 1 1 calc R . . C17 C 0.6258(5) 0.6788(5) 0.7076(17) 0.049(3) Uani 1 1 d . . . H17A H 0.5968 0.7065 0.6938 0.059 Uiso 1 1 calc R . . H17B H 0.6607 0.6955 0.6715 0.059 Uiso 1 1 calc R . . C18 C 0.6295(5) 0.6619(5) 0.8971(17) 0.048(3) Uani 1 1 d . . . H18A H 0.5939 0.6469 0.9337 0.058 Uiso 1 1 calc R . . H18B H 0.6570 0.6327 0.9087 0.058 Uiso 1 1 calc R . . C19 C 0.6446(7) 0.7081(6) 1.0141(17) 0.061(4) Uani 1 1 d . . . H19A H 0.6172 0.7375 1.0025 0.073 Uiso 1 1 calc R . . H19B H 0.6803 0.7229 0.9786 0.073 Uiso 1 1 calc R . . C20 C 0.6476(7) 0.6903(6) 1.202(2) 0.083(5) Uani 1 1 d . . . H20A H 0.6146 0.6698 1.2319 0.124 Uiso 1 1 calc R . . H20B H 0.6504 0.7225 1.2759 0.124 Uiso 1 1 calc R . . H20C H 0.6796 0.6671 1.2189 0.124 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 0.0247(3) 0.0387(3) 0.0268(3) 0.00075(17) -0.00058(16) -0.00096(17) Cl1 0.0298(16) 0.100(3) 0.054(2) -0.0098(19) 0.0018(14) 0.0207(17) Cl2 0.0457(18) 0.088(2) 0.0306(16) -0.0108(15) -0.0117(13) 0.0227(16) Cl3 0.0324(14) 0.063(2) 0.0411(17) -0.0078(14) -0.0086(12) 0.0132(13) Cl4 0.0431(18) 0.102(3) 0.0281(17) -0.0074(16) 0.0039(13) -0.0041(17) N1 0.034(5) 0.031(5) 0.031(5) 0.006(4) 0.002(4) -0.003(4) N2 0.033(5) 0.030(5) 0.042(6) 0.003(4) -0.004(4) -0.003(4) C1 0.027(6) 0.040(6) 0.043(7) 0.013(5) 0.005(5) 0.004(5) C2 0.035(6) 0.037(6) 0.047(7) 0.004(5) -0.008(5) -0.007(5) C3 0.042(6) 0.035(6) 0.024(6) 0.005(5) -0.005(5) -0.004(5) C4 0.045(7) 0.031(6) 0.027(6) 0.010(5) 0.003(5) -0.005(5) C5 0.027(5) 0.023(5) 0.033(6) 0.009(4) 0.001(4) 0.009(4) C6 0.046(7) 0.030(6) 0.030(6) 0.010(5) 0.006(5) 0.006(5) C7 0.047(7) 0.039(7) 0.041(7) 0.014(5) 0.024(6) 0.007(5) C8 0.038(6) 0.028(6) 0.043(7) 0.013(5) 0.009(5) 0.014(5) C9 0.034(6) 0.040(6) 0.030(6) 0.011(5) 0.007(5) 0.002(5) C10 0.034(7) 0.052(8) 0.056(8) 0.023(7) 0.006(6) 0.009(6) C11 0.037(7) 0.055(8) 0.066(9) 0.023(7) -0.010(6) -0.008(6) C12 0.034(6) 0.041(7) 0.056(8) 0.008(6) -0.008(6) 0.003(5) C13 0.029(6) 0.036(7) 0.058(8) 0.004(6) -0.006(5) 0.005(5) C14 0.036(6) 0.034(6) 0.046(7) -0.004(5) -0.001(5) 0.006(5) C15 0.049(8) 0.046(8) 0.074(10) -0.011(7) 0.012(7) -0.003(6) C16 0.077(10) 0.067(10) 0.065(10) -0.017(8) 0.020(8) 0.000(8) C17 0.053(8) 0.032(6) 0.063(9) 0.005(6) -0.021(7) -0.002(6) C18 0.043(7) 0.043(7) 0.058(8) 0.011(6) -0.003(6) 0.009(5) C19 0.072(10) 0.044(8) 0.066(10) 0.002(7) -0.004(7) 0.013(7) C20 0.100(13) 0.072(11) 0.076(12) -0.004(9) -0.011(10) 0.001(9) _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 Cl2 2.271(3) . ? Au1 Cl3 2.273(3) . ? Au1 Cl1 2.275(3) . ? Au1 Cl4 2.278(3) . ? N1 C1 1.366(13) . ? N1 C5 1.370(13) . ? N1 H21 0.85(2) . ? N2 C9 1.332(14) . ? N2 C12 1.333(14) . ? C1 C2 1.379(16) . ? C1 C13 1.473(16) . ? C2 C3 1.372(15) . ? C2 H2 0.9500 . ? C3 C4 1.428(14) . ? C3 H3 0.9500 . ? C4 C5 1.361(14) . ? C4 C6 1.423(15) . ? C5 C9 1.468(14) . ? C6 C7 1.382(15) . ? C6 H6 0.9500 . ? C7 C8 1.412(16) . ? C7 H7 0.9500 . ? C8 C10 1.385(16) . ? C8 C9 1.423(15) . ? C10 C11 1.338(18) . ? C10 H10 0.9500 . ? C11 C12 1.424(18) . ? C11 H11 0.9500 . ? C12 C17 1.488(17) . ? C13 C14 1.562(16) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.499(15) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.511(19) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.533(18) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.499(18) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.53(2) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl2 Au1 Cl3 88.85(10) . . ? Cl2 Au1 Cl1 90.29(11) . . ? Cl3 Au1 Cl1 178.78(13) . . ? Cl2 Au1 Cl4 178.45(12) . . ? Cl3 Au1 Cl4 90.04(11) . . ? Cl1 Au1 Cl4 90.83(11) . . ? C1 N1 C5 121.7(10) . . ? C1 N1 H21 135(10) . . ? C5 N1 H21 103(10) . . ? C9 N2 C12 116.7(10) . . ? N1 C1 C2 118.2(10) . . ? N1 C1 C13 117.2(10) . . ? C2 C1 C13 124.7(10) . . ? C3 C2 C1 121.4(10) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C2 C3 C4 119.8(10) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C5 C4 C6 120.1(10) . . ? C5 C4 C3 117.5(10) . . ? C6 C4 C3 122.4(10) . . ? C4 C5 N1 121.4(9) . . ? C4 C5 C9 122.1(9) . . ? N1 C5 C9 116.4(9) . . ? C7 C6 C4 119.2(11) . . ? C7 C6 H6 120.4 . . ? C4 C6 H6 120.4 . . ? C6 C7 C8 122.2(10) . . ? C6 C7 H7 118.9 . . ? C8 C7 H7 118.9 . . ? C10 C8 C7 124.9(11) . . ? C10 C8 C9 115.3(11) . . ? C7 C8 C9 119.7(10) . . ? N2 C9 C8 126.0(10) . . ? N2 C9 C5 117.5(10) . . ? C8 C9 C5 116.6(10) . . ? C11 C10 C8 119.9(12) . . ? C11 C10 H10 120.1 . . ? C8 C10 H10 120.1 . . ? C10 C11 C12 121.2(12) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? N2 C12 C11 120.9(12) . . ? N2 C12 C17 117.7(11) . . ? C11 C12 C17 121.4(11) . . ? C1 C13 C14 112.3(9) . . ? C1 C13 H13A 109.2 . . ? C14 C13 H13A 109.2 . . ? C1 C13 H13B 109.2 . . ? C14 C13 H13B 109.2 . . ? H13A C13 H13B 107.9 . . ? C15 C14 C13 113.3(9) . . ? C15 C14 H14A 108.9 . . ? C13 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C14 C15 C16 115.1(11) . . ? C14 C15 H15A 108.5 . . ? C16 C15 H15A 108.5 . . ? C14 C15 H15B 108.5 . . ? C16 C15 H15B 108.5 . . ? H15A C15 H15B 107.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 C18 111.1(10) . . ? C12 C17 H17A 109.4 . . ? C18 C17 H17A 109.4 . . ? C12 C17 H17B 109.4 . . ? C18 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? C19 C18 C17 113.1(10) . . ? C19 C18 H18A 109.0 . . ? C17 C18 H18A 109.0 . . ? C19 C18 H18B 109.0 . . ? C17 C18 H18B 109.0 . . ? H18A C18 H18B 107.8 . . ? C18 C19 C20 112.1(12) . . ? C18 C19 H19A 109.2 . . ? C20 C19 H19A 109.2 . . ? C18 C19 H19B 109.2 . . ? C20 C19 H19B 109.2 . . ? H19A C19 H19B 107.9 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 4.982 _refine_diff_density_min -1.248 _refine_diff_density_rms 0.178 #===END data_jack006 _database_code_depnum_ccdc_archive 'CCDC 713226' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (2) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H25 Au Cl4 N2' _chemical_formula_weight 632.19 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.013(2) _cell_length_b 10.472(3) _cell_length_c 11.909(3) _cell_angle_alpha 92.196(4) _cell_angle_beta 93.497(4) _cell_angle_gamma 97.375(4) _cell_volume 1111.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 3189 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 24.31 _exptl_crystal_description irregular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.889 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 612 _exptl_absorpt_coefficient_mu 7.107 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.2243 _exptl_absorpt_correction_T_max 0.4153 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 8947 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.05 _reflns_number_total 3945 _reflns_number_gt 2752 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0401P)^2^+1.8090P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3945 _refine_ls_number_parameters 255 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0321 _refine_ls_wR_factor_ref 0.0871 _refine_ls_wR_factor_gt 0.0772 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 1.069 _refine_ls_shift/su_mean 0.031 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 0.0000 0.0000 0.0000 0.04085(13) Uani 1 2 d S . . Au2 Au 0.0000 0.5000 0.5000 0.03987(13) Uani 1 2 d S . . Cl1 Cl 0.2400(2) -0.04744(18) 0.00697(19) 0.0591(5) Uani 1 1 d . . . Cl2 Cl 0.0762(2) 0.18667(18) 0.10426(17) 0.0554(5) Uani 1 1 d . . . Cl3 Cl 0.0347(2) 0.3534(2) 0.36149(18) 0.0589(5) Uani 1 1 d . . . Cl4 Cl 0.2336(2) 0.6050(2) 0.48009(18) 0.0643(6) Uani 1 1 d . . . N1 N 0.4749(8) 0.2457(6) 1.0703(6) 0.0461(17) Uani 1 1 d . . . N2 N 0.3318(7) 0.2693(6) 0.8671(6) 0.0506(16) Uani 1 1 d . . . H21 H 0.402(6) 0.223(6) 1.058(5) 0.006(17) Uiso 1 1 d . . . C1 C 0.2643(10) 0.2779(8) 0.7684(8) 0.061(2) Uani 1 1 d . . . C2 C 0.3281(10) 0.3548(8) 0.6854(8) 0.061(2) Uani 1 1 d . . . H2 H 0.2747 0.3603 0.6148 0.073 Uiso 1 1 calc R . . C3 C 0.4691(10) 0.4223(8) 0.7074(8) 0.061(2) Uani 1 1 d . . . H3 H 0.5142 0.4736 0.6515 0.074 Uiso 1 1 calc R . . C4 C 0.5454(9) 0.4154(7) 0.8114(7) 0.0463(19) Uani 1 1 d . . . C5 C 0.4692(8) 0.3359(6) 0.8880(6) 0.0416(17) Uani 1 1 d . . . C6 C 0.6883(9) 0.4815(7) 0.8426(7) 0.0502(19) Uani 1 1 d . . . H6 H 0.7389 0.5336 0.7895 0.060 Uiso 1 1 calc R . . C7 C 0.7557(9) 0.4731(7) 0.9455(7) 0.051(2) Uani 1 1 d . . . H7 H 0.8506 0.5219 0.9652 0.061 Uiso 1 1 calc R . . C8 C 0.6855(8) 0.3918(7) 1.0248(7) 0.0475(19) Uani 1 1 d . . . C9 C 0.5418(8) 0.3252(6) 0.9951(6) 0.0411(17) Uani 1 1 d . . . C10 C 0.7485(9) 0.3725(7) 1.1339(7) 0.055(2) Uani 1 1 d . . . H10 H 0.8454 0.4154 1.1574 0.066 Uiso 1 1 calc R . . C11 C 0.6729(9) 0.2933(7) 1.2063(7) 0.051(2) Uani 1 1 d . . . H11 H 0.7170 0.2833 1.2793 0.061 Uiso 1 1 calc R . . C12 C 0.5335(9) 0.2281(7) 1.1741(7) 0.0492(19) Uani 1 1 d . . . C13 C 0.1072(12) 0.2062(11) 0.7466(10) 0.089(3) Uani 1 1 d . . . H13 H 0.1077 0.1381 0.8032 0.106 Uiso 1 1 calc R . . C14 C -0.0076(10) 0.2855(9) 0.7918(9) 0.068(2) Uani 1 1 d . . . H14A H 0.0017 0.3694 0.7573 0.102 Uiso 1 1 calc R . . H14B H 0.0101 0.2984 0.8737 0.102 Uiso 1 1 calc R . . H14C H -0.1086 0.2400 0.7736 0.102 Uiso 1 1 calc R . . C15 C 0.094(3) 0.122(3) 0.6321(19) 0.37(3) Uani 1 1 d . . . H15A H 0.0796 0.1723 0.5646 0.441 Uiso 1 1 calc R . . H15B H 0.1777 0.0704 0.6242 0.441 Uiso 1 1 calc R . . C16 C -0.018(4) 0.060(3) 0.656(2) 0.38(3) Uani 1 1 d . . . H16A H 0.0014 0.0159 0.7256 0.576 Uiso 1 1 calc R . . H16B H -0.0529 -0.0049 0.5950 0.576 Uiso 1 1 calc R . . H16C H -0.0951 0.1160 0.6669 0.576 Uiso 1 1 calc R . . C17 C 0.4473(10) 0.1363(8) 1.2476(7) 0.062(2) Uani 1 1 d . . . H17 H 0.3511 0.0999 1.2050 0.074 Uiso 1 1 calc R . . C18 C 0.4078(12) 0.2126(9) 1.3579(8) 0.077(3) Uani 1 1 d . . . H18A H 0.5007 0.2517 1.3995 0.115 Uiso 1 1 calc R . . H18B H 0.3510 0.1526 1.4058 0.115 Uiso 1 1 calc R . . H18C H 0.3473 0.2802 1.3364 0.115 Uiso 1 1 calc R . . C19 C 0.5346(15) 0.0288(11) 1.2715(13) 0.125(6) Uani 1 1 d . . . H19A H 0.6273 0.0615 1.3181 0.151 Uiso 1 1 calc R . . H19B H 0.5634 -0.0096 1.2001 0.151 Uiso 1 1 calc R . . C20 C 0.438(2) -0.0748(15) 1.3348(15) 0.166(7) Uani 1 1 d . . . H20A H 0.3991 -0.0341 1.4002 0.249 Uiso 1 1 calc R . . H20B H 0.5001 -0.1400 1.3600 0.249 Uiso 1 1 calc R . . H20C H 0.3545 -0.1160 1.2841 0.249 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 0.0528(3) 0.0315(2) 0.0372(2) -0.00162(16) 0.01058(19) -0.00091(18) Au2 0.0375(2) 0.0496(3) 0.0332(2) 0.00605(18) 0.00165(17) 0.00726(19) Cl1 0.0575(12) 0.0447(11) 0.0742(14) -0.0101(10) 0.0094(11) 0.0045(9) Cl2 0.0637(13) 0.0413(10) 0.0582(12) -0.0147(9) 0.0051(10) -0.0002(9) Cl3 0.0581(13) 0.0644(13) 0.0536(12) -0.0096(10) 0.0103(10) 0.0069(10) Cl4 0.0480(12) 0.0853(15) 0.0555(13) -0.0053(11) 0.0102(10) -0.0081(11) N1 0.033(4) 0.037(4) 0.067(5) -0.001(3) 0.008(4) -0.002(3) N2 0.047(4) 0.046(4) 0.057(4) -0.008(3) 0.001(3) 0.006(3) C1 0.052(5) 0.060(5) 0.073(7) -0.010(5) 0.014(5) 0.013(4) C2 0.065(6) 0.055(5) 0.063(6) -0.012(4) -0.010(5) 0.022(5) C3 0.062(6) 0.049(5) 0.078(7) 0.009(4) 0.021(5) 0.017(4) C4 0.048(5) 0.040(4) 0.056(5) 0.003(4) 0.012(4) 0.019(4) C5 0.040(4) 0.034(4) 0.052(5) -0.007(3) 0.011(4) 0.010(3) C6 0.049(5) 0.043(4) 0.062(6) 0.005(4) 0.020(4) 0.008(4) C7 0.042(4) 0.037(4) 0.074(6) -0.004(4) 0.024(4) 0.001(3) C8 0.041(4) 0.040(4) 0.064(5) -0.008(4) 0.012(4) 0.012(3) C9 0.037(4) 0.030(4) 0.056(5) -0.002(3) 0.012(4) 0.002(3) C10 0.047(5) 0.048(5) 0.070(6) -0.016(4) 0.004(4) 0.011(4) C11 0.050(5) 0.054(5) 0.047(5) 0.001(4) 0.003(4) 0.004(4) C12 0.048(5) 0.047(4) 0.052(5) -0.004(4) 0.002(4) 0.004(4) C13 0.073(7) 0.088(8) 0.095(9) -0.033(6) -0.010(6) -0.009(6) C14 0.053(6) 0.073(6) 0.076(6) 0.013(5) 0.006(5) 0.001(5) C15 0.21(2) 0.66(6) 0.129(19) 0.01(3) -0.033(16) -0.31(4) C16 0.59(6) 0.43(5) 0.22(3) 0.01(3) 0.21(4) 0.34(5) C17 0.057(5) 0.063(5) 0.063(6) 0.012(4) -0.004(4) -0.002(4) C18 0.075(7) 0.074(6) 0.076(7) 0.009(5) -0.002(6) -0.009(5) C19 0.113(10) 0.084(8) 0.197(15) 0.089(9) 0.066(10) 0.031(7) C20 0.205(19) 0.129(13) 0.176(17) 0.032(12) 0.014(14) 0.060(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 Cl1 2.278(2) 2 ? Au1 Cl1 2.278(2) . ? Au1 Cl2 2.2805(18) . ? Au1 Cl2 2.2805(18) 2 ? Au2 Cl3 2.273(2) 2_566 ? Au2 Cl3 2.273(2) . ? Au2 Cl4 2.277(2) 2_566 ? Au2 Cl4 2.277(2) . ? N1 C12 1.343(10) . ? N1 C9 1.361(9) . ? N1 H21 0.67(6) . ? N2 C1 1.301(11) . ? N2 C5 1.345(9) . ? C1 C2 1.404(12) . ? C1 C13 1.518(13) . ? C2 C3 1.378(12) . ? C2 H2 0.9500 . ? C3 C4 1.388(12) . ? C3 H3 0.9500 . ? C4 C6 1.403(11) . ? C4 C5 1.409(10) . ? C5 C9 1.413(10) . ? C6 C7 1.346(11) . ? C6 H6 0.9500 . ? C7 C8 1.419(10) . ? C7 H7 0.9500 . ? C8 C9 1.408(10) . ? C8 C10 1.419(11) . ? C10 C11 1.369(11) . ? C10 H10 0.9500 . ? C11 C12 1.376(11) . ? C11 H11 0.9500 . ? C12 C17 1.500(11) . ? C13 C14 1.518(14) . ? C13 C15 1.59(3) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.18(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9831 . ? C16 H16B 0.9836 . ? C16 H16C 0.9835 . ? C17 C19 1.481(13) . ? C17 C18 1.594(13) . ? C17 H17 1.0000 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.550(18) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Au1 Cl1 180.00(9) 2 . ? Cl1 Au1 Cl2 89.66(7) 2 . ? Cl1 Au1 Cl2 90.34(7) . . ? Cl1 Au1 Cl2 90.34(7) 2 2 ? Cl1 Au1 Cl2 89.66(7) . 2 ? Cl2 Au1 Cl2 180.00(10) . 2 ? Cl3 Au2 Cl3 180.0 2_566 . ? Cl3 Au2 Cl4 89.96(8) 2_566 2_566 ? Cl3 Au2 Cl4 90.04(8) . 2_566 ? Cl3 Au2 Cl4 90.04(8) 2_566 . ? Cl3 Au2 Cl4 89.96(8) . . ? Cl4 Au2 Cl4 180.00(5) 2_566 . ? C12 N1 C9 124.9(7) . . ? C12 N1 H21 118(5) . . ? C9 N1 H21 116(5) . . ? C1 N2 C5 117.7(7) . . ? N2 C1 C2 122.6(8) . . ? N2 C1 C13 117.6(9) . . ? C2 C1 C13 119.7(9) . . ? C3 C2 C1 119.2(9) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? C2 C3 C4 120.1(8) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 C6 124.4(8) . . ? C3 C4 C5 115.4(8) . . ? C6 C4 C5 120.1(8) . . ? N2 C5 C4 124.9(7) . . ? N2 C5 C9 117.3(7) . . ? C4 C5 C9 117.8(7) . . ? C7 C6 C4 121.8(7) . . ? C7 C6 H6 119.1 . . ? C4 C6 H6 119.1 . . ? C6 C7 C8 120.3(8) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C9 C8 C7 118.6(8) . . ? C9 C8 C10 116.5(7) . . ? C7 C8 C10 124.9(8) . . ? N1 C9 C8 118.8(8) . . ? N1 C9 C5 119.9(7) . . ? C8 C9 C5 121.3(7) . . ? C11 C10 C8 121.5(8) . . ? C11 C10 H10 119.3 . . ? C8 C10 H10 119.3 . . ? C10 C11 C12 120.6(8) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? N1 C12 C11 117.7(8) . . ? N1 C12 C17 119.1(7) . . ? C11 C12 C17 123.2(8) . . ? C1 C13 C14 110.5(8) . . ? C1 C13 C15 110.7(10) . . ? C14 C13 C15 127.6(14) . . ? C1 C13 H13 101.3 . . ? C14 C13 H13 101.3 . . ? C15 C13 H13 100.9 . . ? C13 C14 H14A 109.4 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C13 92(2) . . ? C16 C15 H15A 112.3 . . ? C13 C15 H15A 112.8 . . ? C16 C15 H15B 113.9 . . ? C13 C15 H15B 113.7 . . ? H15A C15 H15B 110.6 . . ? C15 C16 H16A 109.0 . . ? C15 C16 H16B 110.6 . . ? H16A C16 H16B 108.8 . . ? C15 C16 H16C 110.1 . . ? H16A C16 H16C 109.2 . . ? H16B C16 H16C 109.1 . . ? C19 C17 C12 109.1(8) . . ? C19 C17 C18 113.6(9) . . ? C12 C17 C18 109.5(7) . . ? C19 C17 H17 108.2 . . ? C12 C17 H17 108.2 . . ? C18 C17 H17 108.2 . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 C20 109.3(10) . . ? C17 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? C17 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.3 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.4 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.995 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.124 #===END data_jfe_x11_27s _database_code_depnum_ccdc_archive 'CCDC 713227' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (3) _chemical_melting_point ? _chemical_formula_moiety 'C20 H24 Au Cl3 N2' _chemical_formula_sum 'C20 H24 Au Cl3 N2' _chemical_formula_weight 595.73 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.3221(6) _cell_length_b 15.3810(7) _cell_length_c 15.9327(8) _cell_angle_alpha 107.374(4) _cell_angle_beta 102.677(3) _cell_angle_gamma 90.992(3) _cell_volume 3255.0(3) _cell_formula_units_Z 6 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2593 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 21.16 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.823 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 7.155 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2151 _exptl_absorpt_correction_T_max 0.7628 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22063 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_sigmaI/netI 0.1165 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 26.36 _reflns_number_total 12705 _reflns_number_gt 7842 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12705 _refine_ls_number_parameters 709 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1094 _refine_ls_R_factor_gt 0.0605 _refine_ls_wR_factor_ref 0.1488 _refine_ls_wR_factor_gt 0.1257 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.013 _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 0.78481(3) 0.67337(3) 0.09247(3) 0.03685(14) Uani 1 1 d . . . Au1A Au 0.70875(3) 0.43279(3) 0.41623(3) 0.03080(13) Uani 1 1 d . . . Au1B Au 0.57671(4) 0.09933(3) 0.75029(3) 0.04152(15) Uani 1 1 d . . . C1 C 0.9230(14) 0.2635(10) 0.1277(11) 0.097(7) Uani 1 1 d . . . H1A H 0.8851 0.2464 0.1655 0.146 Uiso 1 1 calc R . . H1B H 0.9912 0.2592 0.1517 0.146 Uiso 1 1 calc R . . H1C H 0.9027 0.2220 0.0656 0.146 Uiso 1 1 calc R . . C2 C 0.9074(11) 0.3601(9) 0.1280(10) 0.065(4) Uani 1 1 d . . . H2A H 0.9172 0.3999 0.1914 0.078 Uiso 1 1 calc R . . H2B H 0.9563 0.3816 0.1015 0.078 Uiso 1 1 calc R . . C3 C 0.8091(9) 0.3700(8) 0.0760(8) 0.045(3) Uani 1 1 d . . . H3A H 0.7603 0.3498 0.1033 0.054 Uiso 1 1 calc R . . H3B H 0.7988 0.3293 0.0129 0.054 Uiso 1 1 calc R . . C4 C 0.7944(9) 0.4692(8) 0.0750(8) 0.042(3) Uani 1 1 d . . . H4A H 0.7967 0.5078 0.1376 0.050 Uiso 1 1 calc R . . H4B H 0.8492 0.4919 0.0564 0.050 Uiso 1 1 calc R . . C5 C 0.7036(8) 0.4826(8) 0.0150(7) 0.037(3) Uani 1 1 d . . . C6 C 0.6357(9) 0.4093(8) -0.0387(7) 0.036(3) Uani 1 1 d . . . H6 H 0.6472 0.3496 -0.0355 0.044 Uiso 1 1 calc R . . C7 C 0.5554(9) 0.4205(9) -0.0941(8) 0.044(3) Uani 1 1 d . . . H7 H 0.5118 0.3690 -0.1305 0.053 Uiso 1 1 calc R . . C8 C 0.5355(9) 0.5085(9) -0.0987(8) 0.042(3) Uani 1 1 d . . . C9 C 0.4497(9) 0.5244(10) -0.1559(8) 0.049(4) Uani 1 1 d . . . H9 H 0.4055 0.4742 -0.1942 0.059 Uiso 1 1 calc R . . C10 C 0.4313(9) 0.6091(10) -0.1558(9) 0.050(4) Uani 1 1 d . . . H10 H 0.3719 0.6186 -0.1909 0.060 Uiso 1 1 calc R . . C11 C 0.4988(8) 0.6859(9) -0.1041(8) 0.039(3) Uani 1 1 d . . . C12 C 0.4845(10) 0.7758(10) -0.1059(9) 0.050(4) Uani 1 1 d . . . H12 H 0.4258 0.7881 -0.1399 0.060 Uiso 1 1 calc R . . C13 C 0.5530(11) 0.8440(10) -0.0602(10) 0.056(4) Uani 1 1 d . . . H13 H 0.5443 0.9045 -0.0622 0.067 Uiso 1 1 calc R . . C14 C 0.6400(9) 0.8236(9) -0.0080(8) 0.045(3) Uani 1 1 d . . . C15 C 0.7173(11) 0.9015(9) 0.0435(11) 0.064(4) Uani 1 1 d . . . H15A H 0.7190 0.9430 0.0067 0.077 Uiso 1 1 calc R . . H15B H 0.7805 0.8762 0.0525 0.077 Uiso 1 1 calc R . . C16 C 0.7013(18) 0.9568(13) 0.1359(13) 0.115(8) Uani 1 1 d . . . H16A H 0.6528 0.9196 0.1492 0.138 Uiso 1 1 calc R . . H16B H 0.7621 0.9591 0.1806 0.138 Uiso 1 1 calc R . . C17 C 0.678(5) 1.031(2) 0.153(3) 0.49(6) Uani 1 1 d . . . H17A H 0.6203 1.0300 0.1047 0.589 Uiso 1 1 calc R . . H17B H 0.7293 1.0694 0.1447 0.589 Uiso 1 1 calc R . . C18 C 0.655(3) 1.0818(18) 0.2393(19) 0.200(15) Uani 1 1 d . . . H18A H 0.6031 1.0472 0.2498 0.300 Uiso 1 1 calc R . . H18B H 0.6346 1.1417 0.2367 0.300 Uiso 1 1 calc R . . H18C H 0.7122 1.0904 0.2887 0.300 Uiso 1 1 calc R . . C19 C 0.5875(8) 0.6737(8) -0.0477(7) 0.035(3) Uani 1 1 d . . . C20 C 0.6035(7) 0.5826(7) -0.0449(7) 0.029(3) Uani 1 1 d . . . C1A C 0.989(2) 0.7689(16) 0.6111(19) 0.187(15) Uani 1 1 d . . . H1A1 H 1.0176 0.7836 0.6759 0.280 Uiso 1 1 calc R . . H1A2 H 0.9908 0.8244 0.5931 0.280 Uiso 1 1 calc R . . H1A3 H 1.0245 0.7232 0.5768 0.280 Uiso 1 1 calc R . . C2A C 0.8911(16) 0.7330(14) 0.5926(19) 0.137(11) Uani 1 1 d . . . H2A1 H 0.8616 0.7146 0.5269 0.164 Uiso 1 1 calc R . . H2A2 H 0.8531 0.7792 0.6246 0.164 Uiso 1 1 calc R . . C3A C 0.8956(11) 0.6391(9) 0.6314(10) 0.066(4) Uani 1 1 d . . . H3A1 H 0.9303 0.6576 0.6959 0.079 Uiso 1 1 calc R . . H3A2 H 0.8295 0.6146 0.6265 0.079 Uiso 1 1 calc R . . C4A C 0.9462(9) 0.5664(9) 0.5762(9) 0.047(3) Uani 1 1 d . . . H4A1 H 0.9219 0.5601 0.5113 0.056 Uiso 1 1 calc R . . H4A2 H 1.0158 0.5860 0.5928 0.056 Uiso 1 1 calc R . . C5A C 0.9322(10) 0.4759(8) 0.5899(8) 0.044(3) Uani 1 1 d . . . C6A C 1.0049(8) 0.4415(10) 0.6439(8) 0.043(3) Uani 1 1 d . . . H6A H 1.0651 0.4763 0.6723 0.052 Uiso 1 1 calc R . . C7A C 0.9889(9) 0.3586(11) 0.6553(8) 0.053(4) Uani 1 1 d . . . H7A H 1.0381 0.3362 0.6918 0.064 Uiso 1 1 calc R . . C8A C 0.9010(8) 0.3063(9) 0.6139(8) 0.040(3) Uani 1 1 d . . . C9A C 0.8796(9) 0.2199(9) 0.6247(8) 0.042(3) Uani 1 1 d . . . H9A H 0.9271 0.1940 0.6594 0.050 Uiso 1 1 calc R . . C10A C 0.7932(10) 0.1757(9) 0.5863(8) 0.048(3) Uani 1 1 d . . . H10A H 0.7788 0.1194 0.5958 0.057 Uiso 1 1 calc R . . C11A C 0.7205(9) 0.2113(8) 0.5302(8) 0.036(3) Uani 1 1 d . . . C12A C 0.6280(10) 0.1641(8) 0.4900(9) 0.044(3) Uani 1 1 d . . . H12A H 0.6130 0.1083 0.5003 0.053 Uiso 1 1 calc R . . C13A C 0.5607(8) 0.1982(8) 0.4366(8) 0.036(3) Uani 1 1 d . . . H13A H 0.4983 0.1672 0.4111 0.043 Uiso 1 1 calc R . . C14A C 0.5832(8) 0.2786(8) 0.4195(8) 0.036(3) Uani 1 1 d . . . C15A C 0.5124(7) 0.3164(7) 0.3575(7) 0.030(3) Uani 1 1 d . . . H15C H 0.5411 0.3198 0.3073 0.035 Uiso 1 1 calc R . . H15D H 0.5030 0.3796 0.3915 0.035 Uiso 1 1 calc R . . C16A C 0.4145(9) 0.2628(8) 0.3171(8) 0.041(3) Uani 1 1 d . . . H16C H 0.3858 0.2575 0.3667 0.049 Uiso 1 1 calc R . . H16D H 0.4227 0.2002 0.2803 0.049 Uiso 1 1 calc R . . C17A C 0.3456(8) 0.3077(8) 0.2576(8) 0.039(3) Uani 1 1 d . . . H17C H 0.3290 0.3661 0.2959 0.047 Uiso 1 1 calc R . . H17D H 0.3777 0.3214 0.2134 0.047 Uiso 1 1 calc R . . C18A C 0.2545(8) 0.2456(9) 0.2075(8) 0.047(3) Uani 1 1 d . . . H18D H 0.2713 0.1850 0.1759 0.071 Uiso 1 1 calc R . . H18E H 0.2161 0.2716 0.1634 0.071 Uiso 1 1 calc R . . H18F H 0.2174 0.2401 0.2508 0.071 Uiso 1 1 calc R . . C19A C 0.7406(8) 0.2923(7) 0.5149(7) 0.032(3) Uani 1 1 d . . . C20A C 0.8325(8) 0.3439(8) 0.5577(7) 0.032(3) Uani 1 1 d . . . C1B C 1.004(2) -0.0116(19) 0.858(3) 0.28(3) Uani 1 1 d . . . H1B1 H 1.0463 -0.0343 0.8170 0.426 Uiso 1 1 calc R . . H1B2 H 1.0047 -0.0499 0.8972 0.426 Uiso 1 1 calc R . . H1B3 H 1.0261 0.0517 0.8948 0.426 Uiso 1 1 calc R . . C2B C 0.9086(18) -0.0149(16) 0.806(2) 0.175(13) Uani 1 1 d . . . H2B1 H 0.9029 -0.0654 0.7491 0.210 Uiso 1 1 calc R . . H2B2 H 0.8658 -0.0346 0.8393 0.210 Uiso 1 1 calc R . . C3B C 0.8696(18) 0.0553(16) 0.7823(18) 0.147(10) Uani 1 1 d . . . H3B1 H 0.8073 0.0328 0.7379 0.176 Uiso 1 1 calc R . . H3B2 H 0.9124 0.0802 0.7523 0.176 Uiso 1 1 calc R . . C4B C 0.8530(15) 0.133(2) 0.8644(12) 0.143(12) Uani 1 1 d . . . H4B1 H 0.8042 0.1103 0.8899 0.172 Uiso 1 1 calc R . . H4B2 H 0.9136 0.1507 0.9118 0.172 Uiso 1 1 calc R . . C5B C 0.8212(14) 0.2136(16) 0.8399(11) 0.094(7) Uani 1 1 d . . . C6B C 0.8856(11) 0.3043(12) 0.8600(9) 0.063(4) Uani 1 1 d . . . H6B H 0.9513 0.3137 0.8914 0.075 Uiso 1 1 calc R . . C7B C 0.841(2) 0.3649(16) 0.8300(16) 0.128(11) Uani 1 1 d . . . H7B H 0.8810 0.4205 0.8493 0.154 Uiso 1 1 calc R . . C8B C 0.7602(16) 0.3725(17) 0.7825(13) 0.093(7) Uani 1 1 d . . . C9B C 0.7204(19) 0.4355(11) 0.7458(14) 0.083(7) Uani 1 1 d . . . H9B H 0.7599 0.4896 0.7559 0.099 Uiso 1 1 calc R . . C10B C 0.634(2) 0.4292(15) 0.6981(18) 0.116(9) Uani 1 1 d . . . H10B H 0.6103 0.4774 0.6758 0.139 Uiso 1 1 calc R . . C11B C 0.5769(16) 0.3516(10) 0.6811(12) 0.076(6) Uani 1 1 d . . . C12B C 0.481(2) 0.3440(16) 0.6292(15) 0.109(10) Uani 1 1 d . . . H12B H 0.4589 0.3921 0.6062 0.131 Uiso 1 1 calc R . . C13B C 0.4240(18) 0.2726(16) 0.6132(13) 0.106(9) Uani 1 1 d . . . H13B H 0.3610 0.2671 0.5763 0.127 Uiso 1 1 calc R . . C14B C 0.4532(11) 0.2054(11) 0.6483(9) 0.061(4) Uani 1 1 d . . . C15B C 0.3820(10) 0.1257(12) 0.6383(12) 0.093(7) Uani 1 1 d . . . H15E H 0.4089 0.0683 0.6101 0.111 Uiso 1 1 calc R . . H15F H 0.3791 0.1259 0.6999 0.111 Uiso 1 1 calc R . . C16B C 0.2811(14) 0.1220(17) 0.5851(15) 0.148(12) Uani 1 1 d . . . H16E H 0.2813 0.1082 0.5204 0.178 Uiso 1 1 calc R . . H16F H 0.2571 0.1831 0.6050 0.178 Uiso 1 1 calc R . . C17B C 0.2127(17) 0.0519(19) 0.595(2) 0.201(18) Uani 1 1 d . . . H17E H 0.2353 -0.0089 0.5700 0.241 Uiso 1 1 calc R . . H17F H 0.2198 0.0624 0.6603 0.241 Uiso 1 1 calc R . . C18B C 0.1154(18) 0.046(2) 0.556(2) 0.205(16) Uani 1 1 d . . . H18G H 0.0888 0.1025 0.5850 0.308 Uiso 1 1 calc R . . H18H H 0.0829 -0.0061 0.5646 0.308 Uiso 1 1 calc R . . H18I H 0.1058 0.0378 0.4912 0.308 Uiso 1 1 calc R . . C19B C 0.6074(13) 0.2772(9) 0.7145(10) 0.053(4) Uani 1 1 d . . . C20B C 0.7010(14) 0.2824(10) 0.7650(11) 0.067(5) Uani 1 1 d . . . Cl1 Cl 0.7042(3) 0.6911(2) 0.2050(2) 0.0500(8) Uani 1 1 d . . . Cl2 Cl 0.8968(2) 0.7874(2) 0.1862(2) 0.0541(9) Uani 1 1 d . . . Cl3 Cl 0.8703(2) 0.6424(2) -0.0177(2) 0.0515(9) Uani 1 1 d . . . Cl1A Cl 0.6326(2) 0.5282(2) 0.5143(2) 0.0417(7) Uani 1 1 d . . . Cl2A Cl 0.7413(2) 0.5471(2) 0.3613(2) 0.0431(8) Uani 1 1 d . . . Cl3A Cl 0.7756(2) 0.3327(2) 0.3127(2) 0.0428(7) Uani 1 1 d . . . Cl1B Cl 0.6023(3) 0.0082(2) 0.6152(2) 0.0485(8) Uani 1 1 d . . . Cl2B Cl 0.5361(3) 0.1838(2) 0.8788(2) 0.0566(9) Uani 1 1 d . . . Cl3B Cl 0.6125(4) -0.0143(3) 0.8119(3) 0.1017(18) Uani 1 1 d . . . N1 N 0.6854(7) 0.5663(6) 0.0102(6) 0.032(2) Uani 1 1 d . . . N2 N 0.6543(7) 0.7440(7) -0.0018(6) 0.037(2) Uani 1 1 d . . . N1A N 0.8483(6) 0.4262(7) 0.5481(6) 0.035(2) Uani 1 1 d . . . N2A N 0.6709(6) 0.3243(6) 0.4567(6) 0.030(2) Uani 1 1 d . . . N1B N 0.7311(8) 0.2088(9) 0.7918(7) 0.058(3) Uani 1 1 d . . . N2B N 0.5416(8) 0.2056(6) 0.6958(6) 0.040(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0278(3) 0.0436(3) 0.0330(3) 0.0104(2) -0.0034(2) 0.0022(2) Au1A 0.0182(3) 0.0439(3) 0.0291(2) 0.0131(2) 0.00052(19) 0.00393(19) Au1B 0.0494(4) 0.0372(3) 0.0412(3) 0.0131(2) 0.0157(2) 0.0053(2) C1 0.141(18) 0.072(11) 0.065(11) 0.013(9) 0.004(11) 0.074(12) C2 0.061(11) 0.062(9) 0.062(10) 0.007(8) 0.008(8) 0.035(8) C3 0.050(9) 0.051(8) 0.030(7) 0.008(6) 0.007(6) 0.006(6) C4 0.037(8) 0.044(7) 0.038(7) 0.014(6) -0.008(6) 0.019(6) C5 0.021(7) 0.053(8) 0.026(6) -0.003(5) 0.001(5) 0.004(6) C6 0.034(8) 0.042(7) 0.032(7) 0.009(5) 0.007(6) 0.005(5) C7 0.046(9) 0.062(8) 0.021(6) 0.008(6) 0.010(6) 0.003(7) C8 0.044(9) 0.056(8) 0.029(7) 0.016(6) 0.010(6) 0.011(6) C9 0.036(8) 0.088(11) 0.019(6) 0.013(7) -0.001(6) 0.001(7) C10 0.030(8) 0.081(10) 0.038(8) 0.018(7) 0.005(6) 0.015(7) C11 0.026(7) 0.074(9) 0.025(6) 0.025(6) 0.007(5) 0.019(6) C12 0.042(9) 0.080(10) 0.038(8) 0.032(7) 0.007(7) 0.029(8) C13 0.064(11) 0.058(9) 0.058(9) 0.026(8) 0.031(9) 0.030(8) C14 0.041(9) 0.060(9) 0.039(7) 0.020(7) 0.013(6) 0.012(7) C15 0.062(11) 0.049(8) 0.084(12) 0.032(8) 0.004(9) 0.008(7) C16 0.19(2) 0.074(13) 0.064(13) 0.004(10) 0.017(14) -0.046(14) C17 1.21(17) 0.16(3) 0.34(6) 0.14(4) 0.57(9) 0.31(6) C18 0.35(5) 0.14(2) 0.16(3) 0.08(2) 0.12(3) 0.12(3) C19 0.027(7) 0.063(8) 0.018(6) 0.017(6) 0.003(5) 0.008(6) C20 0.010(6) 0.043(7) 0.027(6) 0.006(5) -0.001(5) 0.000(5) C1A 0.19(3) 0.098(19) 0.19(3) -0.002(18) -0.06(2) 0.05(2) C2A 0.079(16) 0.084(14) 0.23(3) -0.017(16) 0.085(19) -0.005(12) C3A 0.058(11) 0.054(9) 0.068(10) -0.007(8) 0.014(8) 0.001(7) C4A 0.018(7) 0.066(9) 0.046(8) 0.011(7) -0.002(6) -0.006(6) C5A 0.047(9) 0.044(7) 0.032(7) 0.000(6) 0.006(6) 0.000(6) C6A 0.013(7) 0.086(10) 0.023(6) 0.015(7) -0.009(5) -0.001(6) C7A 0.030(8) 0.103(12) 0.033(7) 0.033(8) 0.003(6) 0.028(8) C8A 0.020(7) 0.082(9) 0.022(6) 0.023(6) 0.004(5) 0.003(6) C9A 0.039(8) 0.059(8) 0.041(7) 0.033(7) 0.010(6) 0.020(7) C10A 0.049(9) 0.062(9) 0.038(7) 0.026(7) 0.005(7) 0.021(7) C11A 0.033(8) 0.044(7) 0.031(6) 0.012(5) 0.009(6) 0.003(6) C12A 0.056(10) 0.032(6) 0.050(8) 0.016(6) 0.018(7) 0.009(6) C13A 0.023(7) 0.045(7) 0.038(7) 0.011(6) 0.006(6) -0.008(5) C14A 0.025(7) 0.040(7) 0.033(7) -0.002(5) 0.006(5) -0.002(5) C15A 0.013(6) 0.047(7) 0.022(6) 0.010(5) -0.007(5) -0.002(5) C16A 0.048(9) 0.039(7) 0.035(7) 0.005(6) 0.014(6) 0.007(6) C17A 0.025(7) 0.053(7) 0.029(6) 0.011(6) -0.013(5) 0.001(6) C18A 0.015(7) 0.068(9) 0.045(8) 0.011(7) -0.012(6) -0.009(6) C19A 0.036(7) 0.043(7) 0.019(6) 0.013(5) 0.004(5) 0.019(5) C20A 0.028(7) 0.047(7) 0.018(6) 0.014(5) -0.004(5) 0.007(5) C1B 0.13(3) 0.13(2) 0.50(7) 0.10(3) -0.10(4) 0.04(2) C2B 0.10(2) 0.110(19) 0.29(4) 0.04(2) 0.03(2) 0.064(17) C3B 0.11(2) 0.13(2) 0.18(3) 0.040(19) 0.002(18) 0.056(17) C4B 0.087(16) 0.27(3) 0.050(11) 0.013(16) 0.006(11) 0.097(19) C5B 0.077(15) 0.151(19) 0.035(9) -0.007(10) 0.019(9) 0.033(14) C6B 0.032(9) 0.085(11) 0.043(8) -0.013(8) -0.002(7) -0.019(8) C7B 0.21(3) 0.110(17) 0.11(2) 0.047(16) 0.12(2) 0.09(2) C8B 0.091(16) 0.14(2) 0.065(13) 0.027(13) 0.046(12) 0.052(15) C9B 0.14(2) 0.042(9) 0.105(17) 0.030(10) 0.089(16) 0.017(12) C10B 0.17(3) 0.075(15) 0.14(2) 0.042(15) 0.10(2) 0.053(18) C11B 0.138(19) 0.036(9) 0.073(12) 0.013(8) 0.072(13) 0.012(10) C12B 0.19(3) 0.104(17) 0.072(14) 0.062(14) 0.059(17) 0.097(19) C13B 0.15(2) 0.122(17) 0.068(13) 0.049(14) 0.035(14) 0.120(18) C14B 0.046(10) 0.092(11) 0.035(7) 0.011(8) 0.002(7) 0.042(9) C15B 0.030(9) 0.108(14) 0.086(12) -0.041(10) -0.002(8) 0.028(9) C16B 0.045(13) 0.17(2) 0.14(2) -0.065(17) -0.010(12) 0.052(14) C17B 0.045(15) 0.18(3) 0.25(4) -0.06(2) -0.042(19) -0.002(16) C18B 0.11(2) 0.32(4) 0.26(4) 0.16(3) 0.09(3) 0.13(3) C19B 0.081(12) 0.046(8) 0.047(9) 0.022(7) 0.030(8) 0.025(8) C20B 0.093(15) 0.050(9) 0.058(10) 0.003(8) 0.043(10) -0.007(9) Cl1 0.056(2) 0.0558(19) 0.0358(17) 0.0095(15) 0.0123(16) 0.0014(16) Cl2 0.043(2) 0.0534(19) 0.054(2) 0.0145(16) -0.0094(17) -0.0050(16) Cl3 0.0298(19) 0.077(2) 0.0452(19) 0.0152(17) 0.0090(15) -0.0011(16) Cl1A 0.0317(18) 0.0501(18) 0.0381(17) 0.0051(14) 0.0088(14) 0.0078(14) Cl2A 0.0239(17) 0.0566(19) 0.0486(19) 0.0226(15) -0.0003(14) 0.0019(14) Cl3A 0.0337(18) 0.062(2) 0.0354(17) 0.0165(15) 0.0123(14) 0.0134(15) Cl1B 0.061(2) 0.0431(17) 0.0458(19) 0.0144(15) 0.0218(17) 0.0069(15) Cl2B 0.071(3) 0.054(2) 0.051(2) 0.0141(16) 0.0285(19) 0.0038(17) Cl3B 0.194(6) 0.061(3) 0.076(3) 0.042(2) 0.055(3) 0.040(3) N1 0.027(6) 0.038(5) 0.023(5) 0.005(4) -0.002(4) 0.000(4) N2 0.025(6) 0.055(7) 0.035(6) 0.022(5) 0.003(5) 0.007(5) N1A 0.013(5) 0.058(6) 0.029(5) 0.014(5) -0.005(4) 0.000(4) N2A 0.022(5) 0.042(5) 0.023(5) 0.002(4) 0.011(4) -0.002(4) N1B 0.026(7) 0.107(10) 0.027(6) 0.003(6) 0.005(5) 0.006(6) N2B 0.058(8) 0.038(6) 0.029(5) 0.015(5) 0.010(5) 0.018(5) _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 N1 2.066(9) . ? Au1 Cl2 2.273(3) . ? Au1 Cl1 2.291(3) . ? Au1 Cl3 2.296(3) . ? Au1 N2 2.597(9) . ? Au1A N2A 2.064(9) . ? Au1A Cl2A 2.268(3) . ? Au1A Cl1A 2.284(3) . ? Au1A Cl3A 2.288(3) . ? Au1A N1A 2.590(9) . ? Au1B N2B 2.089(9) . ? Au1B Cl3B 2.262(4) . ? Au1B Cl2B 2.276(3) . ? Au1B Cl1B 2.300(3) . ? Au1B N1B 2.594(12) . ? C1 C2 1.506(19) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.504(18) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.548(15) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.493(15) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 N1 1.338(14) . ? C5 C6 1.404(16) . ? C6 C7 1.335(16) . ? C6 H6 0.9500 . ? C7 C8 1.409(17) . ? C7 H7 0.9500 . ? C8 C20 1.412(16) . ? C8 C9 1.432(17) . ? C9 C10 1.333(18) . ? C9 H9 0.9500 . ? C10 C11 1.427(18) . ? C10 H10 0.9500 . ? C11 C12 1.410(17) . ? C11 C19 1.436(15) . ? C12 C13 1.337(19) . ? C12 H12 0.9500 . ? C13 C14 1.434(18) . ? C13 H13 0.9500 . ? C14 N2 1.274(15) . ? C14 C15 1.518(18) . ? C15 C16 1.53(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.17(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.48(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 N2 1.343(15) . ? C19 C20 1.436(16) . ? C20 N1 1.379(13) . ? C1A C2A 1.43(3) . ? C1A H1A1 0.9800 . ? C1A H1A2 0.9800 . ? C1A H1A3 0.9800 . ? C2A C3A 1.73(3) . ? C2A H2A1 0.9900 . ? C2A H2A2 0.9900 . ? C3A C4A 1.508(17) . ? C3A H3A1 0.9900 . ? C3A H3A2 0.9900 . ? C4A C5A 1.489(17) . ? C4A H4A1 0.9900 . ? C4A H4A2 0.9900 . ? C5A N1A 1.336(15) . ? C5A C6A 1.415(17) . ? C6A C7A 1.363(18) . ? C6A H6A 0.9500 . ? C7A C8A 1.396(17) . ? C7A H7A 0.9500 . ? C8A C9A 1.428(17) . ? C8A C20A 1.429(15) . ? C9A C10A 1.325(17) . ? C9A H9A 0.9500 . ? C10A C11A 1.444(16) . ? C10A H10A 0.9500 . ? C11A C19A 1.377(15) . ? C11A C12A 1.416(17) . ? C12A C13A 1.362(16) . ? C12A H12A 0.9500 . ? C13A C14A 1.390(16) . ? C13A H13A 0.9500 . ? C14A N2A 1.348(14) . ? C14A C15A 1.505(15) . ? C15A C16A 1.519(15) . ? C15A H15C 0.9900 . ? C15A H15D 0.9900 . ? C16A C17A 1.535(16) . ? C16A H16C 0.9900 . ? C16A H16D 0.9900 . ? C17A C18A 1.514(15) . ? C17A H17C 0.9900 . ? C17A H17D 0.9900 . ? C18A H18D 0.9800 . ? C18A H18E 0.9800 . ? C18A H18F 0.9800 . ? C19A N2A 1.408(13) . ? C19A C20A 1.439(16) . ? C20A N1A 1.342(14) . ? C1B C2B 1.42(3) . ? C1B H1B1 0.9800 . ? C1B H1B2 0.9800 . ? C1B H1B3 0.9800 . ? C2B C3B 1.34(3) . ? C2B H2B1 0.9900 . ? C2B H2B2 0.9900 . ? C3B C4B 1.55(3) . ? C3B H3B1 0.9900 . ? C3B H3B2 0.9900 . ? C4B C5B 1.46(3) . ? C4B H4B1 0.9900 . ? C4B H4B2 0.9900 . ? C5B N1B 1.34(2) . ? C5B C6B 1.57(3) . ? C6B C7B 1.29(2) . ? C6B H6B 0.9500 . ? C7B C8B 1.27(3) . ? C7B H7B 0.9500 . ? C8B C9B 1.35(3) . ? C8B C20B 1.53(3) . ? C9B C10B 1.29(3) . ? C9B H9B 0.9500 . ? C10B C11B 1.35(3) . ? C10B H10B 0.9500 . ? C11B C12B 1.42(3) . ? C11B C19B 1.44(2) . ? C12B C13B 1.28(3) . ? C12B H12B 0.9500 . ? C13B C14B 1.35(2) . ? C13B H13B 0.9500 . ? C14B N2B 1.324(16) . ? C14B C15B 1.53(2) . ? C15B C16B 1.50(2) . ? C15B H15E 0.9900 . ? C15B H15F 0.9900 . ? C16B C17B 1.51(4) . ? C16B H16E 0.9900 . ? C16B H16F 0.9900 . ? C17B C18B 1.38(3) . ? C17B H17E 0.9900 . ? C17B H17F 0.9900 . ? C18B H18G 0.9800 . ? C18B H18H 0.9800 . ? C18B H18I 0.9800 . ? C19B N2B 1.355(18) . ? C19B C20B 1.39(2) . ? C20B N1B 1.367(19) . ? 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 N1 Au1 Cl2 177.7(3) . . ? N1 Au1 Cl1 89.6(3) . . ? Cl2 Au1 Cl1 89.81(13) . . ? N1 Au1 Cl3 88.6(3) . . ? Cl2 Au1 Cl3 91.87(13) . . ? Cl1 Au1 Cl3 174.31(12) . . ? N1 Au1 N2 73.8(3) . . ? Cl2 Au1 N2 108.4(2) . . ? Cl1 Au1 N2 93.0(2) . . ? Cl3 Au1 N2 91.6(2) . . ? N2A Au1A Cl2A 175.4(3) . . ? N2A Au1A Cl1A 90.4(2) . . ? Cl2A Au1A Cl1A 90.87(11) . . ? N2A Au1A Cl3A 88.3(2) . . ? Cl2A Au1A Cl3A 90.21(12) . . ? Cl1A Au1A Cl3A 176.36(11) . . ? N2A Au1A N1A 73.4(3) . . ? Cl2A Au1A N1A 111.0(2) . . ? Cl1A Au1A N1A 91.5(2) . . ? Cl3A Au1A N1A 91.3(2) . . ? N2B Au1B Cl3B 178.6(3) . . ? N2B Au1B Cl2B 88.6(3) . . ? Cl3B Au1B Cl2B 90.08(15) . . ? N2B Au1B Cl1B 91.3(3) . . ? Cl3B Au1B Cl1B 89.98(14) . . ? Cl2B Au1B Cl1B 174.36(13) . . ? N2B Au1B N1B 72.5(4) . . ? Cl3B Au1B N1B 108.0(3) . . ? Cl2B Au1B N1B 89.8(2) . . ? Cl1B Au1B N1B 95.6(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C1 113.4(13) . . ? C3 C2 H2A 108.9 . . ? C1 C2 H2A 108.9 . . ? C3 C2 H2B 108.9 . . ? C1 C2 H2B 108.9 . . ? H2A C2 H2B 107.7 . . ? C2 C3 C4 113.2(11) . . ? C2 C3 H3A 108.9 . . ? C4 C3 H3A 108.9 . . ? C2 C3 H3B 108.9 . . ? C4 C3 H3B 108.9 . . ? H3A C3 H3B 107.8 . . ? C5 C4 C3 116.4(10) . . ? C5 C4 H4A 108.2 . . ? C3 C4 H4A 108.2 . . ? C5 C4 H4B 108.2 . . ? C3 C4 H4B 108.2 . . ? H4A C4 H4B 107.3 . . ? N1 C5 C6 117.9(10) . . ? N1 C5 C4 120.1(10) . . ? C6 C5 C4 122.0(11) . . ? C7 C6 C5 122.3(12) . . ? C7 C6 H6 118.8 . . ? C5 C6 H6 118.8 . . ? C6 C7 C8 120.0(12) . . ? C6 C7 H7 120.0 . . ? C8 C7 H7 120.0 . . ? C7 C8 C20 118.0(11) . . ? C7 C8 C9 122.2(12) . . ? C20 C8 C9 119.8(12) . . ? C10 C9 C8 120.6(13) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C9 C10 C11 121.5(12) . . ? C9 C10 H10 119.2 . . ? C11 C10 H10 119.2 . . ? C12 C11 C10 123.4(12) . . ? C12 C11 C19 116.4(12) . . ? C10 C11 C19 120.2(12) . . ? C13 C12 C11 120.5(12) . . ? C13 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? C12 C13 C14 118.4(13) . . ? C12 C13 H13 120.8 . . ? C14 C13 H13 120.8 . . ? N2 C14 C13 123.1(13) . . ? N2 C14 C15 119.0(12) . . ? C13 C14 C15 117.9(12) . . ? C14 C15 C16 113.1(14) . . ? C14 C15 H15A 109.0 . . ? C16 C15 H15A 109.0 . . ? C14 C15 H15B 109.0 . . ? C16 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? C17 C16 C15 124(2) . . ? C17 C16 H16A 106.3 . . ? C15 C16 H16A 106.3 . . ? C17 C16 H16B 106.2 . . ? C15 C16 H16B 106.3 . . ? H16A C16 H16B 106.4 . . ? C16 C17 C18 124(3) . . ? C16 C17 H17A 106.2 . . ? C18 C17 H17A 106.2 . . ? C16 C17 H17B 106.3 . . ? C18 C17 H17B 106.3 . . ? H17A C17 H17B 106.4 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.4 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N2 C19 C20 121.2(10) . . ? N2 C19 C11 121.5(11) . . ? C20 C19 C11 117.3(11) . . ? N1 C20 C8 119.1(10) . . ? N1 C20 C19 120.5(9) . . ? C8 C20 C19 120.4(10) . . ? C2A C1A H1A1 109.5 . . ? C2A C1A H1A2 109.5 . . ? H1A1 C1A H1A2 109.5 . . ? C2A C1A H1A3 109.5 . . ? H1A1 C1A H1A3 109.5 . . ? H1A2 C1A H1A3 109.5 . . ? C1A C2A C3A 106(2) . . ? C1A C2A H2A1 110.6 . . ? C3A C2A H2A1 110.6 . . ? C1A C2A H2A2 110.6 . . ? C3A C2A H2A2 110.6 . . ? H2A1 C2A H2A2 108.8 . . ? C4A C3A C2A 109.6(13) . . ? C4A C3A H3A1 109.7 . . ? C2A C3A H3A1 109.7 . . ? C4A C3A H3A2 109.7 . . ? C2A C3A H3A2 109.7 . . ? H3A1 C3A H3A2 108.2 . . ? C5A C4A C3A 112.7(11) . . ? C5A C4A H4A1 109.1 . . ? C3A C4A H4A1 109.1 . . ? C5A C4A H4A2 109.1 . . ? C3A C4A H4A2 109.1 . . ? H4A1 C4A H4A2 107.8 . . ? N1A C5A C6A 120.1(12) . . ? N1A C5A C4A 117.8(11) . . ? C6A C5A C4A 122.1(12) . . ? C7A C6A C5A 120.2(12) . . ? C7A C6A H6A 119.9 . . ? C5A C6A H6A 119.9 . . ? C6A C7A C8A 120.8(11) . . ? C6A C7A H7A 119.6 . . ? C8A C7A H7A 119.6 . . ? C7A C8A C9A 123.2(12) . . ? C7A C8A C20A 115.9(12) . . ? C9A C8A C20A 120.9(11) . . ? C10A C9A C8A 119.9(11) . . ? C10A C9A H9A 120.0 . . ? C8A C9A H9A 120.0 . . ? C9A C10A C11A 121.5(12) . . ? C9A C10A H10A 119.3 . . ? C11A C10A H10A 119.3 . . ? C19A C11A C12A 118.9(11) . . ? C19A C11A C10A 119.9(12) . . ? C12A C11A C10A 121.1(12) . . ? C13A C12A C11A 120.3(11) . . ? C13A C12A H12A 119.8 . . ? C11A C12A H12A 119.8 . . ? C12A C13A C14A 120.0(11) . . ? C12A C13A H13A 120.0 . . ? C14A C13A H13A 120.0 . . ? N2A C14A C13A 120.6(11) . . ? N2A C14A C15A 117.7(10) . . ? C13A C14A C15A 121.8(10) . . ? C14A C15A C16A 115.9(10) . . ? C14A C15A H15C 108.3 . . ? C16A C15A H15C 108.3 . . ? C14A C15A H15D 108.3 . . ? C16A C15A H15D 108.3 . . ? H15C C15A H15D 107.4 . . ? C15A C16A C17A 112.6(10) . . ? C15A C16A H16C 109.1 . . ? C17A C16A H16C 109.1 . . ? C15A C16A H16D 109.1 . . ? C17A C16A H16D 109.1 . . ? H16C C16A H16D 107.8 . . ? C18A C17A C16A 111.0(10) . . ? C18A C17A H17C 109.4 . . ? C16A C17A H17C 109.4 . . ? C18A C17A H17D 109.4 . . ? C16A C17A H17D 109.4 . . ? H17C C17A H17D 108.0 . . ? C17A C18A H18D 109.5 . . ? C17A C18A H18E 109.5 . . ? H18D C18A H18E 109.5 . . ? C17A C18A H18F 109.5 . . ? H18D C18A H18F 109.5 . . ? H18E C18A H18F 109.5 . . ? C11A C19A N2A 119.5(11) . . ? C11A C19A C20A 120.3(10) . . ? N2A C19A C20A 120.2(10) . . ? N1A C20A C8A 122.9(11) . . ? N1A C20A C19A 119.6(9) . . ? C8A C20A C19A 117.4(11) . . ? C2B C1B H1B1 109.5 . . ? C2B C1B H1B2 109.5 . . ? H1B1 C1B H1B2 109.5 . . ? C2B C1B H1B3 109.5 . . ? H1B1 C1B H1B3 109.5 . . ? H1B2 C1B H1B3 109.5 . . ? C3B C2B C1B 125(3) . . ? C3B C2B H2B1 106.1 . . ? C1B C2B H2B1 106.1 . . ? C3B C2B H2B2 106.1 . . ? C1B C2B H2B2 106.1 . . ? H2B1 C2B H2B2 106.3 . . ? C2B C3B C4B 113(3) . . ? C2B C3B H3B1 109.1 . . ? C4B C3B H3B1 109.1 . . ? C2B C3B H3B2 109.1 . . ? C4B C3B H3B2 109.1 . . ? H3B1 C3B H3B2 107.8 . . ? C5B C4B C3B 112.4(18) . . ? C5B C4B H4B1 109.1 . . ? C3B C4B H4B1 109.1 . . ? C5B C4B H4B2 109.1 . . ? C3B C4B H4B2 109.1 . . ? H4B1 C4B H4B2 107.9 . . ? N1B C5B C4B 118(2) . . ? N1B C5B C6B 116.4(18) . . ? C4B C5B C6B 125.6(19) . . ? C7B C6B C5B 113.8(19) . . ? C7B C6B H6B 123.1 . . ? C5B C6B H6B 123.1 . . ? C8B C7B C6B 139(3) . . ? C8B C7B H7B 110.5 . . ? C6B C7B H7B 110.5 . . ? C7B C8B C9B 136(3) . . ? C7B C8B C20B 105(2) . . ? C9B C8B C20B 119(2) . . ? C10B C9B C8B 126(2) . . ? C10B C9B H9B 116.9 . . ? C8B C9B H9B 116.9 . . ? C9B C10B C11B 118(2) . . ? C9B C10B H10B 121.1 . . ? C11B C10B H10B 121.1 . . ? C10B C11B C12B 118(2) . . ? C10B C11B C19B 124(2) . . ? C12B C11B C19B 117.9(17) . . ? C13B C12B C11B 120.6(18) . . ? C13B C12B H12B 119.7 . . ? C11B C12B H12B 119.7 . . ? C12B C13B C14B 120(2) . . ? C12B C13B H13B 119.8 . . ? C14B C13B H13B 119.8 . . ? N2B C14B C13B 123.3(19) . . ? N2B C14B C15B 116.3(13) . . ? C13B C14B C15B 120.3(17) . . ? C16B C15B C14B 118.5(19) . . ? C16B C15B H15E 107.7 . . ? C14B C15B H15E 107.7 . . ? C16B C15B H15F 107.7 . . ? C14B C15B H15F 107.7 . . ? H15E C15B H15F 107.1 . . ? C15B C16B C17B 114(2) . . ? C15B C16B H16E 108.8 . . ? C17B C16B H16E 108.8 . . ? C15B C16B H16F 108.8 . . ? C17B C16B H16F 108.8 . . ? H16E C16B H16F 107.7 . . ? C18B C17B C16B 120(3) . . ? C18B C17B H17E 107.2 . . ? C16B C17B H17E 107.2 . . ? C18B C17B H17F 107.2 . . ? C16B C17B H17F 107.2 . . ? H17E C17B H17F 106.8 . . ? C17B C18B H18G 109.5 . . ? C17B C18B H18H 109.5 . . ? H18G C18B H18H 109.5 . . ? C17B C18B H18I 109.5 . . ? H18G C18B H18I 109.5 . . ? H18H C18B H18I 109.5 . . ? N2B C19B C20B 123.4(12) . . ? N2B C19B C11B 117.3(16) . . ? C20B C19B C11B 119.3(16) . . ? N1B C20B C19B 118.8(13) . . ? N1B C20B C8B 127.2(18) . . ? C19B C20B C8B 114.0(17) . . ? C5 N1 C20 122.7(9) . . ? C5 N1 Au1 117.1(7) . . ? C20 N1 Au1 120.3(7) . . ? C14 N2 C19 120.1(11) . . ? C14 N2 Au1 136.0(9) . . ? C19 N2 Au1 103.8(7) . . ? C5A N1A C20A 120.1(10) . . ? C5A N1A Au1A 133.8(8) . . ? C20A N1A Au1A 104.6(7) . . ? C14A N2A C19A 120.6(10) . . ? C14A N2A Au1A 119.6(8) . . ? C19A N2A Au1A 119.4(7) . . ? C5B N1B C20B 118.9(17) . . ? C5B N1B Au1B 135.7(14) . . ? C20B N1B Au1B 104.7(10) . . ? C14B N2B C19B 120.5(12) . . ? C14B N2B Au1B 119.7(10) . . ? C19B N2B Au1B 119.7(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 -178.8(13) . . . . ? C2 C3 C4 C5 172.2(11) . . . . ? C3 C4 C5 N1 180.0(11) . . . . ? C3 C4 C5 C6 -0.9(17) . . . . ? N1 C5 C6 C7 0.8(18) . . . . ? C4 C5 C6 C7 -178.4(11) . . . . ? C5 C6 C7 C8 -1.4(18) . . . . ? C6 C7 C8 C20 1.4(17) . . . . ? C6 C7 C8 C9 -178.9(11) . . . . ? C7 C8 C9 C10 177.3(12) . . . . ? C20 C8 C9 C10 -3.1(19) . . . . ? C8 C9 C10 C11 4(2) . . . . ? C9 C10 C11 C12 176.4(12) . . . . ? C9 C10 C11 C19 -2.4(19) . . . . ? C10 C11 C12 C13 -175.9(12) . . . . ? C19 C11 C12 C13 2.9(18) . . . . ? C11 C12 C13 C14 -1(2) . . . . ? C12 C13 C14 N2 -1(2) . . . . ? C12 C13 C14 C15 179.9(13) . . . . ? N2 C14 C15 C16 -94.6(17) . . . . ? C13 C14 C15 C16 84.0(17) . . . . ? C14 C15 C16 C17 -109(5) . . . . ? C15 C16 C17 C18 175(4) . . . . ? C12 C11 C19 N2 -2.2(17) . . . . ? C10 C11 C19 N2 176.7(11) . . . . ? C12 C11 C19 C20 -179.9(11) . . . . ? C10 C11 C19 C20 -1.0(16) . . . . ? C7 C8 C20 N1 -0.8(16) . . . . ? C9 C8 C20 N1 179.5(10) . . . . ? C7 C8 C20 C19 179.3(11) . . . . ? C9 C8 C20 C19 -0.4(17) . . . . ? N2 C19 C20 N1 4.6(17) . . . . ? C11 C19 C20 N1 -177.6(10) . . . . ? N2 C19 C20 C8 -175.4(10) . . . . ? C11 C19 C20 C8 2.3(16) . . . . ? C1A C2A C3A C4A -65(2) . . . . ? C2A C3A C4A C5A -166.0(13) . . . . ? C3A C4A C5A N1A 77.5(15) . . . . ? C3A C4A C5A C6A -103.6(14) . . . . ? N1A C5A C6A C7A -1.7(19) . . . . ? C4A C5A C6A C7A 179.5(12) . . . . ? C5A C6A C7A C8A 0.2(19) . . . . ? C6A C7A C8A C9A -178.9(12) . . . . ? C6A C7A C8A C20A 2.1(18) . . . . ? C7A C8A C9A C10A 177.3(12) . . . . ? C20A C8A C9A C10A -3.7(18) . . . . ? C8A C9A C10A C11A 2.5(19) . . . . ? C9A C10A C11A C19A 0.7(18) . . . . ? C9A C10A C11A C12A -179.4(12) . . . . ? C19A C11A C12A C13A 0.5(18) . . . . ? C10A C11A C12A C13A -179.4(11) . . . . ? C11A C12A C13A C14A 1.6(18) . . . . ? C12A C13A C14A N2A -1.3(17) . . . . ? C12A C13A C14A C15A 177.1(11) . . . . ? N2A C14A C15A C16A -180.0(10) . . . . ? C13A C14A C15A C16A 1.6(16) . . . . ? C14A C15A C16A C17A 177.9(10) . . . . ? C15A C16A C17A C18A 171.4(10) . . . . ? C12A C11A C19A N2A -2.9(16) . . . . ? C10A C11A C19A N2A 177.0(10) . . . . ? C12A C11A C19A C20A 177.4(11) . . . . ? C10A C11A C19A C20A -2.7(17) . . . . ? C7A C8A C20A N1A -3.2(17) . . . . ? C9A C8A C20A N1A 177.7(11) . . . . ? C7A C8A C20A C19A -179.2(10) . . . . ? C9A C8A C20A C19A 1.7(17) . . . . ? C11A C19A C20A N1A -174.7(10) . . . . ? N2A C19A C20A N1A 5.6(16) . . . . ? C11A C19A C20A C8A 1.5(16) . . . . ? N2A C19A C20A C8A -178.2(10) . . . . ? C1B C2B C3B C4B -69(5) . . . . ? C2B C3B C4B C5B 173(2) . . . . ? C3B C4B C5B N1B 73(2) . . . . ? C3B C4B C5B C6B -103(2) . . . . ? N1B C5B C6B C7B 3(2) . . . . ? C4B C5B C6B C7B 178.7(17) . . . . ? C5B C6B C7B C8B -6(3) . . . . ? C6B C7B C8B C9B -172(2) . . . . ? C6B C7B C8B C20B 6(3) . . . . ? C7B C8B C9B C10B -180(2) . . . . ? C20B C8B C9B C10B 2(3) . . . . ? C8B C9B C10B C11B -2(3) . . . . ? C9B C10B C11B C12B 179.6(19) . . . . ? C9B C10B C11B C19B 1(3) . . . . ? C10B C11B C12B C13B -178(2) . . . . ? C19B C11B C12B C13B 0(3) . . . . ? C11B C12B C13B C14B 3(3) . . . . ? C12B C13B C14B N2B -4(3) . . . . ? C12B C13B C14B C15B 173.0(18) . . . . ? N2B C14B C15B C16B -179.9(13) . . . . ? C13B C14B C15B C16B 3(2) . . . . ? C14B C15B C16B C17B -168.7(17) . . . . ? C15B C16B C17B C18B 174(2) . . . . ? C10B C11B C19B N2B 176.9(15) . . . . ? C12B C11B C19B N2B -1(2) . . . . ? C10B C11B C19B C20B -2(2) . . . . ? C12B C11B C19B C20B 179.6(15) . . . . ? N2B C19B C20B N1B 5(2) . . . . ? C11B C19B C20B N1B -176.0(12) . . . . ? N2B C19B C20B C8B -176.3(12) . . . . ? C11B C19B C20B C8B 2.7(19) . . . . ? C7B C8B C20B N1B -3(2) . . . . ? C9B C8B C20B N1B 175.6(15) . . . . ? C7B C8B C20B C19B 178.8(15) . . . . ? C9B C8B C20B C19B -3(2) . . . . ? C6 C5 N1 C20 -0.1(17) . . . . ? C4 C5 N1 C20 179.1(10) . . . . ? C6 C5 N1 Au1 178.4(8) . . . . ? C4 C5 N1 Au1 -2.4(14) . . . . ? C8 C20 N1 C5 0.2(16) . . . . ? C19 C20 N1 C5 -179.9(11) . . . . ? C8 C20 N1 Au1 -178.3(8) . . . . ? C19 C20 N1 Au1 1.6(14) . . . . ? Cl2 Au1 N1 C5 -15(7) . . . . ? Cl1 Au1 N1 C5 -89.1(8) . . . . ? Cl3 Au1 N1 C5 85.6(8) . . . . ? N2 Au1 N1 C5 177.7(9) . . . . ? Cl2 Au1 N1 C20 163(6) . . . . ? Cl1 Au1 N1 C20 89.5(8) . . . . ? Cl3 Au1 N1 C20 -95.8(8) . . . . ? N2 Au1 N1 C20 -3.7(8) . . . . ? C13 C14 N2 C19 2.3(19) . . . . ? C15 C14 N2 C19 -179.1(11) . . . . ? C13 C14 N2 Au1 -172.3(9) . . . . ? C15 C14 N2 Au1 6.3(19) . . . . ? C20 C19 N2 C14 177.3(11) . . . . ? C11 C19 N2 C14 -0.4(17) . . . . ? C20 C19 N2 Au1 -6.6(12) . . . . ? C11 C19 N2 Au1 175.7(9) . . . . ? N1 Au1 N2 C14 -179.4(13) . . . . ? Cl2 Au1 N2 C14 1.1(13) . . . . ? Cl1 Au1 N2 C14 91.9(12) . . . . ? Cl3 Au1 N2 C14 -91.4(12) . . . . ? N1 Au1 N2 C19 5.4(7) . . . . ? Cl2 Au1 N2 C19 -174.1(6) . . . . ? Cl1 Au1 N2 C19 -83.3(7) . . . . ? Cl3 Au1 N2 C19 93.4(7) . . . . ? C6A C5A N1A C20A 0.6(17) . . . . ? C4A C5A N1A C20A 179.5(11) . . . . ? C6A C5A N1A Au1A -163.2(8) . . . . ? C4A C5A N1A Au1A 15.7(17) . . . . ? C8A C20A N1A C5A 1.9(17) . . . . ? C19A C20A N1A C5A 177.8(10) . . . . ? C8A C20A N1A Au1A 169.9(9) . . . . ? C19A C20A N1A Au1A -14.2(12) . . . . ? N2A Au1A N1A C5A 179.9(11) . . . . ? Cl2A Au1A N1A C5A 1.3(11) . . . . ? Cl1A Au1A N1A C5A -90.2(11) . . . . ? Cl3A Au1A N1A C5A 92.1(11) . . . . ? N2A Au1A N1A C20A 14.3(7) . . . . ? Cl2A Au1A N1A C20A -164.2(7) . . . . ? Cl1A Au1A N1A C20A 104.2(7) . . . . ? Cl3A Au1A N1A C20A -73.5(7) . . . . ? C13A C14A N2A C19A -1.2(16) . . . . ? C15A C14A N2A C19A -179.6(9) . . . . ? C13A C14A N2A Au1A 171.4(8) . . . . ? C15A C14A N2A Au1A -7.0(13) . . . . ? C11A C19A N2A C14A 3.3(15) . . . . ? C20A C19A N2A C14A -177.0(10) . . . . ? C11A C19A N2A Au1A -169.3(8) . . . . ? C20A C19A N2A Au1A 10.4(13) . . . . ? Cl2A Au1A N2A C14A -23(4) . . . . ? Cl1A Au1A N2A C14A 83.2(8) . . . . ? Cl3A Au1A N2A C14A -93.4(8) . . . . ? N1A Au1A N2A C14A 174.7(8) . . . . ? Cl2A Au1A N2A C19A 150(3) . . . . ? Cl1A Au1A N2A C19A -104.1(7) . . . . ? Cl3A Au1A N2A C19A 79.3(7) . . . . ? N1A Au1A N2A C19A -12.7(7) . . . . ? C4B C5B N1B C20B -177.4(14) . . . . ? C6B C5B N1B C20B -1.1(18) . . . . ? C4B C5B N1B Au1B 14(2) . . . . ? C6B C5B N1B Au1B -169.4(9) . . . . ? C19B C20B N1B C5B 179.7(13) . . . . ? C8B C20B N1B C5B 1(2) . . . . ? C19B C20B N1B Au1B -8.8(15) . . . . ? C8B C20B N1B Au1B 172.8(13) . . . . ? N2B Au1B N1B C5B 177.1(13) . . . . ? Cl3B Au1B N1B C5B -1.4(13) . . . . ? Cl2B Au1B N1B C5B 88.6(13) . . . . ? Cl1B Au1B N1B C5B -93.2(13) . . . . ? N2B Au1B N1B C20B 7.7(8) . . . . ? Cl3B Au1B N1B C20B -170.8(8) . . . . ? Cl2B Au1B N1B C20B -80.8(8) . . . . ? Cl1B Au1B N1B C20B 97.4(8) . . . . ? C13B C14B N2B C19B 3(2) . . . . ? C15B C14B N2B C19B -174.6(12) . . . . ? C13B C14B N2B Au1B 178.0(12) . . . . ? C15B C14B N2B Au1B 0.9(15) . . . . ? C20B C19B N2B C14B 179.1(13) . . . . ? C11B C19B N2B C14B 0.2(18) . . . . ? C20B C19B N2B Au1B 3.7(18) . . . . ? C11B C19B N2B Au1B -175.3(9) . . . . ? Cl3B Au1B N2B C14B -72(14) . . . . ? Cl2B Au1B N2B C14B -91.3(9) . . . . ? Cl1B Au1B N2B C14B 83.1(9) . . . . ? N1B Au1B N2B C14B 178.5(10) . . . . ? Cl3B Au1B N2B C19B 104(14) . . . . ? Cl2B Au1B N2B C19B 84.2(9) . . . . ? Cl1B Au1B N2B C19B -101.4(9) . . . . ? N1B Au1B N2B C19B -6.0(9) . . . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 2.291 _refine_diff_density_min -2.307 _refine_diff_density_rms 0.225 #===END data_jfe_xii_17t _database_code_depnum_ccdc_archive 'CCDC 713228' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (4) _chemical_melting_point ? _chemical_formula_moiety 'C20 H24 Au Cl3 N2' _chemical_formula_sum 'C20 H24 Au Cl3 N2' _chemical_formula_weight 595.73 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5833(9) _cell_length_b 16.761(2) _cell_length_c 17.214(2) _cell_angle_alpha 92.228(9) _cell_angle_beta 98.611(9) _cell_angle_gamma 98.813(8) _cell_volume 2133.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 172(2) _cell_measurement_reflns_used 454 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 17.13 _exptl_crystal_description needle _exptl_crystal_colour gold _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.855 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 7.278 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1382 _exptl_absorpt_correction_T_max 0.8681 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 172(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_reflns_number 8771 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.2001 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 26.62 _reflns_number_total 8771 _reflns_number_gt 4482 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8771 _refine_ls_number_parameters 394 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.2039 _refine_ls_R_factor_gt 0.1077 _refine_ls_wR_factor_ref 0.2751 _refine_ls_wR_factor_gt 0.2403 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 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 0.88181(10) 0.17670(5) 0.20389(5) 0.0387(3) Uani 1 1 d . . . Au1B Au 0.63504(13) 0.32669(5) 0.69685(5) 0.0525(3) Uani 1 1 d . . . C1 C 0.933(4) 0.0068(15) 0.2229(16) 0.066(7) Uani 1 1 d . . . C2 C 0.938(3) -0.0768(18) 0.2009(18) 0.072(8) Uani 1 1 d . . . H2A H 0.9780 -0.1117 0.2397 0.086 Uiso 1 1 calc R . . C3 C 0.887(3) -0.1049(14) 0.1269(17) 0.061(7) Uani 1 1 d . . . H3A H 0.8906 -0.1598 0.1125 0.074 Uiso 1 1 calc R . . C4 C 0.831(3) -0.0573(14) 0.0731(16) 0.059(7) Uani 1 1 d . . . C5 C 0.763(4) -0.0818(19) -0.0118(18) 0.076(9) Uani 1 1 d . . . H5A H 0.7615 -0.1369 -0.0277 0.091 Uiso 1 1 calc R . . C6 C 0.709(3) -0.0373(19) -0.0643(17) 0.065(8) Uani 1 1 d . . . H6A H 0.6753 -0.0585 -0.1174 0.078 Uiso 1 1 calc R . . C7 C 0.697(3) 0.0448(17) -0.0445(15) 0.060(7) Uani 1 1 d . . . C8 C 0.637(4) 0.0998(19) -0.0996(15) 0.066(7) Uani 1 1 d . . . H8A H 0.6043 0.0808 -0.1534 0.079 Uiso 1 1 calc R . . C9 C 0.624(3) 0.175(2) -0.0808(15) 0.073(8) Uani 1 1 d . . . H9 H 0.5658 0.2078 -0.1172 0.087 Uiso 1 1 calc R . . C10 C 0.707(4) 0.2076(17) 0.0016(15) 0.068(8) Uani 1 1 d . . . C11 C 0.763(2) 0.0816(14) 0.0332(11) 0.040(5) Uani 1 1 d . . . C12 C 0.826(2) 0.0286(10) 0.0930(13) 0.033(5) Uani 1 1 d . . . C13 C 0.993(4) 0.0366(17) 0.3136(12) 0.066(8) Uani 1 1 d . . . H13A H 0.9594 0.0914 0.3216 0.079 Uiso 1 1 calc R . . C14 C 1.206(5) 0.044(2) 0.331(2) 0.119(13) Uiso 1 1 d . . . H14A H 1.2490 0.0640 0.3862 0.179 Uiso 1 1 calc R . . H14B H 1.2598 0.0825 0.2963 0.179 Uiso 1 1 calc R . . H14C H 1.2408 -0.0088 0.3221 0.179 Uiso 1 1 calc R . . C15 C 0.920(4) -0.014(2) 0.369(2) 0.112(12) Uiso 1 1 d D . . H15A H 0.9608 0.0106 0.4229 0.135 Uiso 1 1 calc R . . H15B H 0.9593 -0.0675 0.3654 0.135 Uiso 1 1 calc R . . C16 C 0.721(4) -0.023(2) 0.349(2) 0.102(10) Uiso 1 1 d D . . H16A H 0.6648 -0.0585 0.3849 0.152 Uiso 1 1 calc R . . H16B H 0.6829 -0.0459 0.2946 0.152 Uiso 1 1 calc R . . H16C H 0.6839 0.0305 0.3534 0.152 Uiso 1 1 calc R . . C17 C 0.700(4) 0.2923(16) 0.0256(17) 0.067(7) Uiso 1 1 d . . . H17A H 0.7671 0.3020 0.0806 0.080 Uiso 1 1 calc R . . C18 C 0.496(5) 0.304(2) 0.031(2) 0.119(13) Uiso 1 1 d . . . H18D H 0.4930 0.3602 0.0465 0.178 Uiso 1 1 calc R . . H18E H 0.4495 0.2686 0.0699 0.178 Uiso 1 1 calc R . . H18F H 0.4209 0.2891 -0.0207 0.178 Uiso 1 1 calc R . . C19 C 0.776(10) 0.356(4) -0.018(4) 0.22(3) Uiso 1 1 d . . . H19B H 0.7009 0.3542 -0.0701 0.265 Uiso 1 1 calc R . . H19C H 0.7744 0.4084 0.0101 0.265 Uiso 1 1 calc R . . C20 C 0.950(8) 0.350(4) -0.027(4) 0.20(2) Uiso 1 1 d . . . H20A H 1.0006 0.3970 -0.0534 0.301 Uiso 1 1 calc R . . H20B H 0.9511 0.3004 -0.0591 0.301 Uiso 1 1 calc R . . H20C H 1.0236 0.3483 0.0246 0.301 Uiso 1 1 calc R . . C1B C 0.453(3) 0.4706(13) 0.7133(14) 0.055(6) Uani 1 1 d . . . C2B C 0.343(3) 0.5291(13) 0.6910(16) 0.057(7) Uani 1 1 d . . . H2BA H 0.3210 0.5671 0.7294 0.068 Uiso 1 1 calc R . . C3B C 0.271(3) 0.5306(15) 0.6182(15) 0.054(6) Uani 1 1 d . . . H3BA H 0.2024 0.5719 0.6034 0.064 Uiso 1 1 calc R . . C4B C 0.292(3) 0.4734(13) 0.5605(13) 0.045(6) Uani 1 1 d . . . C5B C 0.217(3) 0.4775(14) 0.4822(14) 0.048(6) Uani 1 1 d . . . H5BA H 0.1503 0.5197 0.4675 0.058 Uiso 1 1 calc R . . C6B C 0.238(3) 0.4208(17) 0.4263(14) 0.059(7) Uani 1 1 d . . . H6BA H 0.1734 0.4198 0.3744 0.071 Uiso 1 1 calc R . . C7B C 0.351(3) 0.3651(14) 0.4443(14) 0.053(6) Uani 1 1 d . . . C8B C 0.399(4) 0.3075(15) 0.3876(13) 0.066(8) Uani 1 1 d . . . H8BA H 0.3442 0.3046 0.3339 0.079 Uiso 1 1 calc R . . C9B C 0.519(4) 0.2588(15) 0.4111(15) 0.068(8) Uani 1 1 d . . . H9BA H 0.5456 0.2199 0.3748 0.082 Uiso 1 1 calc R . . C10B C 0.603(4) 0.2658(18) 0.4876(14) 0.067(7) Uani 1 1 d . . . C11B C 0.446(3) 0.3596(12) 0.5238(12) 0.042(5) Uani 1 1 d . . . C12B C 0.407(3) 0.4157(13) 0.5852(12) 0.046(6) Uani 1 1 d . . . C13B C 0.541(3) 0.4727(16) 0.7976(15) 0.063(7) Uiso 1 1 d . . . H13B H 0.5961 0.4222 0.8029 0.076 Uiso 1 1 calc R . . C14B C 0.710(5) 0.548(2) 0.815(2) 0.101(10) Uiso 1 1 d . . . H14D H 0.7915 0.5438 0.7763 0.151 Uiso 1 1 calc R . . H14E H 0.7759 0.5458 0.8681 0.151 Uiso 1 1 calc R . . H14F H 0.6635 0.5993 0.8106 0.151 Uiso 1 1 calc R . . C15B C 0.389(5) 0.466(2) 0.857(2) 0.110(12) Uiso 1 1 d . . . H15C H 0.4449 0.4642 0.9121 0.132 Uiso 1 1 calc R . . H15D H 0.3200 0.5115 0.8517 0.132 Uiso 1 1 calc R . . C16B C 0.291(10) 0.400(4) 0.831(4) 0.25(3) Uiso 1 1 d . . . H16D H 0.1918 0.3891 0.8616 0.382 Uiso 1 1 calc R . . H16E H 0.3637 0.3562 0.8364 0.382 Uiso 1 1 calc R . . H16F H 0.2418 0.4029 0.7756 0.382 Uiso 1 1 calc R . . C17B C 0.744(4) 0.2135(16) 0.5154(17) 0.068(7) Uiso 1 1 d . . . H17B H 0.7794 0.2327 0.5722 0.081 Uiso 1 1 calc R . . C18B C 0.653(6) 0.123(2) 0.521(3) 0.136(15) Uiso 1 1 d . . . H18A H 0.7463 0.0905 0.5398 0.203 Uiso 1 1 calc R . . H18B H 0.5891 0.1007 0.4695 0.203 Uiso 1 1 calc R . . H18C H 0.5666 0.1212 0.5587 0.203 Uiso 1 1 calc R . . C19B C 0.895(7) 0.232(3) 0.488(3) 0.17(2) Uiso 1 1 d . . . H19A H 0.9403 0.2895 0.5042 0.203 Uiso 1 1 calc R . . H19D H 0.8647 0.2275 0.4303 0.203 Uiso 1 1 calc R . . C20B C 1.057(7) 0.184(3) 0.511(3) 0.161(18) Uiso 1 1 d . . . H20D H 1.1546 0.2038 0.4812 0.241 Uiso 1 1 calc R . . H20E H 1.0165 0.1264 0.4977 0.241 Uiso 1 1 calc R . . H20F H 1.1023 0.1934 0.5673 0.241 Uiso 1 1 calc R . . Cl1 Cl 1.1745(7) 0.2072(4) 0.1830(4) 0.0553(16) Uani 1 1 d . . . Cl2 Cl 0.8947(7) 0.3053(3) 0.2528(3) 0.0517(14) Uani 1 1 d . . . Cl3 Cl 0.5972(7) 0.1437(4) 0.2323(4) 0.0659(19) Uani 1 1 d . . . Cl1B Cl 0.8988(9) 0.4122(5) 0.6879(4) 0.077(2) Uani 1 1 d . . . Cl2B Cl 0.7957(13) 0.2311(5) 0.7434(4) 0.093(3) Uani 1 1 d . . . Cl3B Cl 0.3746(12) 0.2472(5) 0.7160(5) 0.095(3) Uani 1 1 d . . . N1 N 0.874(2) 0.0572(10) 0.1680(11) 0.043(4) Uani 1 1 d . . . N2 N 0.760(2) 0.1575(11) 0.0539(11) 0.046(5) Uani 1 1 d . . . N1B N 0.481(2) 0.4154(9) 0.6595(10) 0.041(4) Uani 1 1 d . . . N2B N 0.562(2) 0.3116(10) 0.5442(10) 0.044(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0334(4) 0.0441(5) 0.0379(5) -0.0144(4) 0.0048(3) 0.0093(3) Au1B 0.0657(7) 0.0482(6) 0.0478(6) 0.0096(4) 0.0125(5) 0.0169(5) C1 0.09(2) 0.043(14) 0.062(17) -0.013(13) 0.022(15) 0.006(14) C2 0.057(16) 0.08(2) 0.08(2) 0.022(17) 0.011(14) 0.022(14) C3 0.070(17) 0.036(13) 0.077(19) -0.004(14) -0.004(14) 0.021(12) C4 0.063(16) 0.046(14) 0.074(18) -0.009(14) 0.040(14) 0.001(12) C5 0.08(2) 0.07(2) 0.065(19) -0.040(17) 0.007(16) 0.008(16) C6 0.037(13) 0.10(2) 0.056(17) -0.050(17) 0.010(12) 0.008(13) C7 0.034(12) 0.09(2) 0.055(15) -0.013(15) 0.021(11) -0.006(12) C8 0.066(17) 0.10(2) 0.038(14) 0.000(15) 0.017(12) 0.012(16) C9 0.053(15) 0.13(3) 0.046(15) 0.010(17) 0.013(12) 0.032(17) C10 0.09(2) 0.069(18) 0.041(15) -0.005(14) 0.000(14) 0.014(15) C11 0.027(10) 0.059(14) 0.032(11) -0.015(11) 0.005(9) 0.001(9) C12 0.017(9) 0.018(9) 0.069(15) -0.004(10) 0.023(9) 0.003(7) C13 0.10(2) 0.086(19) 0.023(11) 0.014(12) -0.004(12) 0.052(16) C1B 0.074(16) 0.029(12) 0.058(15) -0.007(11) 0.001(13) 0.007(11) C2B 0.049(13) 0.032(12) 0.086(19) -0.022(12) -0.005(13) 0.018(10) C3B 0.015(10) 0.067(16) 0.074(17) 0.005(14) -0.004(11) 0.001(10) C4B 0.031(11) 0.048(13) 0.053(14) -0.004(11) 0.012(10) -0.008(10) C5B 0.022(10) 0.061(15) 0.055(15) 0.001(12) -0.005(10) -0.002(10) C6B 0.018(10) 0.11(2) 0.047(14) 0.016(15) -0.001(10) -0.001(12) C7B 0.040(13) 0.059(15) 0.053(15) -0.013(12) 0.002(11) -0.005(11) C8B 0.10(2) 0.053(16) 0.030(12) 0.012(12) 0.012(13) -0.029(15) C9B 0.12(2) 0.041(14) 0.051(16) 0.021(13) 0.031(16) 0.008(15) C10B 0.067(17) 0.10(2) 0.041(14) 0.006(14) 0.003(12) 0.029(15) C11B 0.052(13) 0.037(12) 0.036(12) 0.006(10) 0.017(10) -0.005(10) C12B 0.042(12) 0.052(14) 0.038(13) 0.021(11) 0.001(10) -0.010(10) Cl1 0.040(3) 0.061(4) 0.065(4) -0.018(3) 0.023(3) 0.000(3) Cl2 0.053(3) 0.045(3) 0.059(4) -0.012(3) 0.014(3) 0.014(3) Cl3 0.037(3) 0.090(5) 0.067(4) -0.026(4) 0.010(3) 0.004(3) Cl1B 0.053(4) 0.095(5) 0.083(5) 0.028(4) 0.009(3) 0.009(4) Cl2B 0.136(7) 0.097(6) 0.072(5) 0.031(4) 0.039(5) 0.070(5) Cl3B 0.104(6) 0.063(4) 0.113(6) 0.025(4) 0.028(5) -0.013(4) N1 0.039(9) 0.027(9) 0.059(12) -0.007(9) -0.005(9) 0.003(7) N2 0.050(11) 0.049(12) 0.040(11) -0.006(10) 0.019(9) 0.000(9) N1B 0.064(12) 0.025(9) 0.041(10) 0.004(8) 0.025(9) 0.015(8) N2B 0.060(12) 0.030(9) 0.047(11) 0.003(8) 0.014(9) 0.017(9) _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 N1 2.063(15) . ? Au1 Cl2 2.265(5) . ? Au1 Cl3 2.275(6) . ? Au1 Cl1 2.285(5) . ? Au1 N2 2.598(18) . ? Au1B N1B 2.090(17) . ? Au1B Cl2B 2.258(7) . ? Au1B Cl3B 2.282(8) . ? Au1B Cl1B 2.305(7) . ? Au1B N2B 2.597(18) . ? C1 N1 1.36(3) . ? C1 C2 1.45(4) . ? C1 C13 1.60(3) . ? C2 C3 1.32(3) . ? C2 H2A 0.9500 . ? C3 C4 1.31(4) . ? C3 H3A 0.9500 . ? C4 C12 1.47(3) . ? C4 C5 1.49(4) . ? C5 C6 1.26(4) . ? C5 H5A 0.9500 . ? C6 C7 1.42(4) . ? C6 H6A 0.9500 . ? C7 C8 1.42(4) . ? C7 C11 1.44(3) . ? C8 C9 1.32(4) . ? C8 H8A 0.9500 . ? C9 C10 1.50(3) . ? C9 H9 0.9500 . ? C10 N2 1.32(3) . ? C10 C17 1.47(4) . ? C11 N2 1.31(3) . ? C11 C12 1.46(3) . ? C12 N1 1.34(3) . ? C13 C15 1.41(4) . ? C13 C14 1.59(4) . ? C13 H13A 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.479(19) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C19 1.42(7) . ? C17 C18 1.60(4) . ? C17 H17A 1.0000 . ? C18 H18D 0.9800 . ? C18 H18E 0.9800 . ? C18 H18F 0.9800 . ? C19 C20 1.37(7) . ? C19 H19B 0.9900 . ? C19 H19C 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C1B N1B 1.34(3) . ? C1B C2B 1.41(3) . ? C1B C13B 1.50(3) . ? C2B C3B 1.29(3) . ? C2B H2BA 0.9500 . ? C3B C4B 1.40(3) . ? C3B H3BA 0.9500 . ? C4B C5B 1.39(3) . ? C4B C12B 1.43(3) . ? C5B C6B 1.37(3) . ? C5B H5BA 0.9500 . ? C6B C7B 1.38(3) . ? C6B H6BA 0.9500 . ? C7B C11B 1.46(3) . ? C7B C8B 1.47(3) . ? C8B C9B 1.34(4) . ? C8B H8BA 0.9500 . ? C9B C10B 1.37(3) . ? C9B H9BA 0.9500 . ? C10B N2B 1.32(3) . ? C10B C17B 1.51(4) . ? C11B N2B 1.30(3) . ? C11B C12B 1.48(3) . ? C12B N1B 1.32(3) . ? C13B C14B 1.64(4) . ? C13B C15B 1.64(4) . ? C13B H13B 1.0000 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B C16B 1.26(7) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17B C19B 1.30(5) . ? C17B C18B 1.58(5) . ? C17B H17B 1.0000 . ? C18B H18A 0.9800 . ? C18B H18B 0.9800 . ? C18B H18C 0.9800 . ? C19B C20B 1.58(6) . ? C19B H19A 0.9900 . ? C19B H19D 0.9900 . ? C20B H20D 0.9800 . ? C20B H20E 0.9800 . ? C20B H20F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Au1 Cl2 175.6(6) . . ? N1 Au1 Cl3 88.9(5) . . ? Cl2 Au1 Cl3 90.3(2) . . ? N1 Au1 Cl1 90.7(5) . . ? Cl2 Au1 Cl1 89.9(2) . . ? Cl3 Au1 Cl1 176.3(3) . . ? N1 Au1 N2 71.6(7) . . ? Cl2 Au1 N2 112.7(5) . . ? Cl3 Au1 N2 90.9(4) . . ? Cl1 Au1 N2 92.4(4) . . ? N1B Au1B Cl2B 176.9(5) . . ? N1B Au1B Cl3B 88.3(5) . . ? Cl2B Au1B Cl3B 90.1(3) . . ? N1B Au1B Cl1B 91.1(5) . . ? Cl2B Au1B Cl1B 90.3(3) . . ? Cl3B Au1B Cl1B 175.1(3) . . ? N1B Au1B N2B 72.1(6) . . ? Cl2B Au1B N2B 110.7(4) . . ? Cl3B Au1B N2B 94.9(5) . . ? Cl1B Au1B N2B 89.5(4) . . ? N1 C1 C2 121(2) . . ? N1 C1 C13 122(2) . . ? C2 C1 C13 118(2) . . ? C3 C2 C1 120(3) . . ? C3 C2 H2A 120.0 . . ? C1 C2 H2A 120.0 . . ? C4 C3 C2 120(2) . . ? C4 C3 H3A 119.8 . . ? C2 C3 H3A 119.8 . . ? C3 C4 C12 121(2) . . ? C3 C4 C5 126(2) . . ? C12 C4 C5 113(3) . . ? C6 C5 C4 127(3) . . ? C6 C5 H5A 116.6 . . ? C4 C5 H5A 116.5 . . ? C5 C6 C7 120(2) . . ? C5 C6 H6A 119.9 . . ? C7 C6 H6A 119.9 . . ? C8 C7 C6 124(2) . . ? C8 C7 C11 114(2) . . ? C6 C7 C11 122(3) . . ? C9 C8 C7 124(2) . . ? C9 C8 H8A 118.0 . . ? C7 C8 H8A 118.0 . . ? C8 C9 C10 117(3) . . ? C8 C9 H9 121.7 . . ? C10 C9 H9 121.7 . . ? N2 C10 C17 121(2) . . ? N2 C10 C9 120(2) . . ? C17 C10 C9 119(3) . . ? N2 C11 C7 124(2) . . ? N2 C11 C12 119.1(17) . . ? C7 C11 C12 117(2) . . ? N1 C12 C11 119.8(15) . . ? N1 C12 C4 119(2) . . ? C11 C12 C4 121(2) . . ? C15 C13 C14 108(2) . . ? C15 C13 C1 117(3) . . ? C14 C13 C1 107(2) . . ? C15 C13 H13A 108.5 . . ? C14 C13 H13A 108.5 . . ? C1 C13 H13A 108.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 C16 107(3) . . ? C13 C15 H15A 110.4 . . ? C16 C15 H15A 110.4 . . ? C13 C15 H15B 110.4 . . ? C16 C15 H15B 110.4 . . ? H15A C15 H15B 108.6 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C17 C10 120(4) . . ? C19 C17 C18 108(4) . . ? C10 C17 C18 110(2) . . ? C19 C17 H17A 106.1 . . ? C10 C17 H17A 106.1 . . ? C18 C17 H17A 106.1 . . ? C17 C18 H18D 109.5 . . ? C17 C18 H18E 109.5 . . ? H18D C18 H18E 109.5 . . ? C17 C18 H18F 109.5 . . ? H18D C18 H18F 109.5 . . ? H18E C18 H18F 109.5 . . ? C20 C19 C17 112(6) . . ? C20 C19 H19B 109.2 . . ? C17 C19 H19B 109.2 . . ? C20 C19 H19C 109.2 . . ? C17 C19 H19C 109.2 . . ? H19B C19 H19C 107.9 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N1B C1B C2B 120(2) . . ? N1B C1B C13B 121(2) . . ? C2B C1B C13B 118(2) . . ? C3B C2B C1B 120(2) . . ? C3B C2B H2BA 120.2 . . ? C1B C2B H2BA 120.2 . . ? C2B C3B C4B 122(2) . . ? C2B C3B H3BA 119.0 . . ? C4B C3B H3BA 119.0 . . ? C5B C4B C3B 121(2) . . ? C5B C4B C12B 123(2) . . ? C3B C4B C12B 116(2) . . ? C6B C5B C4B 120(2) . . ? C6B C5B H5BA 120.0 . . ? C4B C5B H5BA 120.0 . . ? C5B C6B C7B 121(2) . . ? C5B C6B H6BA 119.5 . . ? C7B C6B H6BA 119.5 . . ? C6B C7B C11B 122(2) . . ? C6B C7B C8B 125(2) . . ? C11B C7B C8B 112(2) . . ? C9B C8B C7B 120(2) . . ? C9B C8B H8BA 119.8 . . ? C7B C8B H8BA 119.8 . . ? C8B C9B C10B 120(3) . . ? C8B C9B H9BA 120.2 . . ? C10B C9B H9BA 120.2 . . ? N2B C10B C9B 125(3) . . ? N2B C10B C17B 114(2) . . ? C9B C10B C17B 121(2) . . ? N2B C11B C7B 125.8(19) . . ? N2B C11B C12B 118.3(18) . . ? C7B C11B C12B 116(2) . . ? N1B C12B C4B 121(2) . . ? N1B C12B C11B 121(2) . . ? C4B C12B C11B 117.5(19) . . ? C1B C13B C14B 109(2) . . ? C1B C13B C15B 111(2) . . ? C14B C13B C15B 118(2) . . ? C1B C13B H13B 105.9 . . ? C14B C13B H13B 105.9 . . ? C15B C13B H13B 105.9 . . ? C13B C14B H14D 109.5 . . ? C13B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C13B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C16B C15B C13B 101(4) . . ? C16B C15B H15C 111.5 . . ? C13B C15B H15C 111.5 . . ? C16B C15B H15D 111.5 . . ? C13B C15B H15D 111.5 . . ? H15C C15B H15D 109.3 . . ? C15B C16B H16D 109.5 . . ? C15B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C15B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C19B C17B C10B 114(4) . . ? C19B C17B C18B 122(4) . . ? C10B C17B C18B 111(3) . . ? C19B C17B H17B 101.9 . . ? C10B C17B H17B 101.9 . . ? C18B C17B H17B 101.9 . . ? C17B C18B H18A 109.5 . . ? C17B C18B H18B 109.5 . . ? H18A C18B H18B 109.5 . . ? C17B C18B H18C 109.5 . . ? H18A C18B H18C 109.5 . . ? H18B C18B H18C 109.5 . . ? C17B C19B C20B 122(5) . . ? C17B C19B H19A 106.9 . . ? C20B C19B H19A 106.9 . . ? C17B C19B H19D 106.9 . . ? C20B C19B H19D 106.9 . . ? H19A C19B H19D 106.7 . . ? C19B C20B H20D 109.5 . . ? C19B C20B H20E 109.5 . . ? H20D C20B H20E 109.5 . . ? C19B C20B H20F 109.5 . . ? H20D C20B H20F 109.5 . . ? H20E C20B H20F 109.5 . . ? C12 N1 C1 118.9(17) . . ? C12 N1 Au1 123.0(14) . . ? C1 N1 Au1 117.9(14) . . ? C11 N2 C10 121.0(19) . . ? C11 N2 Au1 106.3(15) . . ? C10 N2 Au1 132.7(15) . . ? C12B N1B C1B 120.3(19) . . ? C12B N1B Au1B 120.9(14) . . ? C1B N1B Au1B 118.8(15) . . ? C11B N2B C10B 117(2) . . ? C11B N2B Au1B 106.2(13) . . ? C10B N2B Au1B 136.4(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 1(4) . . . . ? C13 C1 C2 C3 179(3) . . . . ? C1 C2 C3 C4 0(4) . . . . ? C2 C3 C4 C12 1(4) . . . . ? C2 C3 C4 C5 -178(3) . . . . ? C3 C4 C5 C6 180(3) . . . . ? C12 C4 C5 C6 1(4) . . . . ? C4 C5 C6 C7 -4(5) . . . . ? C5 C6 C7 C8 -180(3) . . . . ? C5 C6 C7 C11 6(4) . . . . ? C6 C7 C8 C9 179(2) . . . . ? C11 C7 C8 C9 -7(4) . . . . ? C7 C8 C9 C10 10(4) . . . . ? C8 C9 C10 N2 -11(4) . . . . ? C8 C9 C10 C17 179(3) . . . . ? C8 C7 C11 N2 4(3) . . . . ? C6 C7 C11 N2 178(2) . . . . ? C8 C7 C11 C12 179.7(19) . . . . ? C6 C7 C11 C12 -6(3) . . . . ? N2 C11 C12 N1 2(3) . . . . ? C7 C11 C12 N1 -174.0(17) . . . . ? N2 C11 C12 C4 179.3(18) . . . . ? C7 C11 C12 C4 3(3) . . . . ? C3 C4 C12 N1 -2(3) . . . . ? C5 C4 C12 N1 177(2) . . . . ? C3 C4 C12 C11 -180(2) . . . . ? C5 C4 C12 C11 -1(3) . . . . ? N1 C1 C13 C15 132(3) . . . . ? C2 C1 C13 C15 -46(4) . . . . ? N1 C1 C13 C14 -108(3) . . . . ? C2 C1 C13 C14 74(3) . . . . ? C14 C13 C15 C16 -178(3) . . . . ? C1 C13 C15 C16 -58(4) . . . . ? N2 C10 C17 C19 132(4) . . . . ? C9 C10 C17 C19 -57(5) . . . . ? N2 C10 C17 C18 -102(3) . . . . ? C9 C10 C17 C18 69(3) . . . . ? C10 C17 C19 C20 -52(7) . . . . ? C18 C17 C19 C20 -178(5) . . . . ? N1B C1B C2B C3B -1(4) . . . . ? C13B C1B C2B C3B 177(2) . . . . ? C1B C2B C3B C4B 3(4) . . . . ? C2B C3B C4B C5B -179(2) . . . . ? C2B C3B C4B C12B -4(3) . . . . ? C3B C4B C5B C6B -179.7(19) . . . . ? C12B C4B C5B C6B 6(3) . . . . ? C4B C5B C6B C7B -8(3) . . . . ? C5B C6B C7B C11B 4(3) . . . . ? C5B C6B C7B C8B -173(2) . . . . ? C6B C7B C8B C9B 176(2) . . . . ? C11B C7B C8B C9B -1(3) . . . . ? C7B C8B C9B C10B -3(4) . . . . ? C8B C9B C10B N2B 8(4) . . . . ? C8B C9B C10B C17B -178(3) . . . . ? C6B C7B C11B N2B -176(2) . . . . ? C8B C7B C11B N2B 2(3) . . . . ? C6B C7B C11B C12B 2(3) . . . . ? C8B C7B C11B C12B 179.8(18) . . . . ? C5B C4B C12B N1B 177.6(19) . . . . ? C3B C4B C12B N1B 3(3) . . . . ? C5B C4B C12B C11B 1(3) . . . . ? C3B C4B C12B C11B -174.1(18) . . . . ? N2B C11B C12B N1B -3(3) . . . . ? C7B C11B C12B N1B 178.8(18) . . . . ? N2B C11B C12B C4B 173.9(18) . . . . ? C7B C11B C12B C4B -4(3) . . . . ? N1B C1B C13B C14B 104(3) . . . . ? C2B C1B C13B C14B -75(3) . . . . ? N1B C1B C13B C15B -124(3) . . . . ? C2B C1B C13B C15B 57(3) . . . . ? C1B C13B C15B C16B 58(5) . . . . ? C14B C13B C15B C16B -175(4) . . . . ? N2B C10B C17B C19B -115(4) . . . . ? C9B C10B C17B C19B 71(4) . . . . ? N2B C10B C17B C18B 102(3) . . . . ? C9B C10B C17B C18B -73(4) . . . . ? C10B C17B C19B C20B 180(4) . . . . ? C18B C17B C19B C20B -41(7) . . . . ? C11 C12 N1 C1 -180(2) . . . . ? C4 C12 N1 C1 3(3) . . . . ? C11 C12 N1 Au1 -5(2) . . . . ? C4 C12 N1 Au1 178.1(14) . . . . ? C2 C1 N1 C12 -2(4) . . . . ? C13 C1 N1 C12 -180(2) . . . . ? C2 C1 N1 Au1 -177.5(19) . . . . ? C13 C1 N1 Au1 5(3) . . . . ? Cl2 Au1 N1 C12 174(5) . . . . ? Cl3 Au1 N1 C12 94.8(15) . . . . ? Cl1 Au1 N1 C12 -88.8(15) . . . . ? N2 Au1 N1 C12 3.5(14) . . . . ? Cl2 Au1 N1 C1 -11(8) . . . . ? Cl3 Au1 N1 C1 -89.9(18) . . . . ? Cl1 Au1 N1 C1 86.5(18) . . . . ? N2 Au1 N1 C1 178.8(19) . . . . ? C7 C11 N2 C10 -5(3) . . . . ? C12 C11 N2 C10 179(2) . . . . ? C7 C11 N2 Au1 176.4(16) . . . . ? C12 C11 N2 Au1 1(2) . . . . ? C17 C10 N2 C11 179(2) . . . . ? C9 C10 N2 C11 9(4) . . . . ? C17 C10 N2 Au1 -4(4) . . . . ? C9 C10 N2 Au1 -173.8(16) . . . . ? N1 Au1 N2 C11 -2.1(13) . . . . ? Cl2 Au1 N2 C11 178.7(11) . . . . ? Cl3 Au1 N2 C11 -90.6(13) . . . . ? Cl1 Au1 N2 C11 87.8(12) . . . . ? N1 Au1 N2 C10 180(2) . . . . ? Cl2 Au1 N2 C10 1(2) . . . . ? Cl3 Au1 N2 C10 91(2) . . . . ? Cl1 Au1 N2 C10 -90(2) . . . . ? C4B C12B N1B C1B -1(3) . . . . ? C11B C12B N1B C1B 175.6(19) . . . . ? C4B C12B N1B Au1B 176.2(14) . . . . ? C11B C12B N1B Au1B -7(3) . . . . ? C2B C1B N1B C12B 0(3) . . . . ? C13B C1B N1B C12B -178(2) . . . . ? C2B C1B N1B Au1B -176.9(18) . . . . ? C13B C1B N1B Au1B 4(3) . . . . ? Cl2B Au1B N1B C12B -146(9) . . . . ? Cl3B Au1B N1B C12B -87.5(16) . . . . ? Cl1B Au1B N1B C12B 97.4(16) . . . . ? N2B Au1B N1B C12B 8.3(15) . . . . ? Cl2B Au1B N1B C1B 31(11) . . . . ? Cl3B Au1B N1B C1B 89.8(17) . . . . ? Cl1B Au1B N1B C1B -85.4(17) . . . . ? N2B Au1B N1B C1B -174.5(18) . . . . ? C7B C11B N2B C10B 2(3) . . . . ? C12B C11B N2B C10B -176(2) . . . . ? C7B C11B N2B Au1B -173.3(17) . . . . ? C12B C11B N2B Au1B 8(2) . . . . ? C9B C10B N2B C11B -7(4) . . . . ? C17B C10B N2B C11B 178(2) . . . . ? C9B C10B N2B Au1B 166.7(19) . . . . ? C17B C10B N2B Au1B -8(4) . . . . ? N1B Au1B N2B C11B -8.9(13) . . . . ? Cl2B Au1B N2B C11B 169.7(12) . . . . ? Cl3B Au1B N2B C11B 77.8(13) . . . . ? Cl1B Au1B N2B C11B -100.2(13) . . . . ? N1B Au1B N2B C10B 177(3) . . . . ? Cl2B Au1B N2B C10B -5(3) . . . . ? Cl3B Au1B N2B C10B -97(2) . . . . ? Cl1B Au1B N2B C10B 85(2) . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 26.62 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 5.588 _refine_diff_density_min -2.108 _refine_diff_density_rms 0.304 #===END data_jfexii_45s _database_code_depnum_ccdc_archive 'CCDC 713229' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (5) _chemical_melting_point ? _chemical_formula_moiety 'C20 H25 Au Cl2 N2' _chemical_formula_sum 'C20 H25 Au Cl2 N2' _chemical_formula_weight 561.29 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 27.523(2) _cell_length_b 6.7821(5) _cell_length_c 10.8909(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2033.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1469 _cell_measurement_theta_min 2.90 _cell_measurement_theta_max 19.21 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.834 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_absorpt_coefficient_mu 7.504 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3153 _exptl_absorpt_correction_T_max 0.8644 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22152 _diffrn_reflns_av_R_equivalents 0.1407 _diffrn_reflns_av_sigmaI/netI 0.0854 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 26.52 _reflns_number_total 2276 _reflns_number_gt 1375 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+3.8314P] 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 2276 _refine_ls_number_parameters 148 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1014 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.1071 _refine_ls_wR_factor_gt 0.0883 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 1.788 _refine_ls_shift/su_mean 0.012 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 0.354837(17) 0.7500 0.09495(5) 0.0460(2) Uani 1 2 d S . . C1 C 0.4554(4) 0.2500 0.8071(10) 0.034(3) Uani 1 2 d S . . C2 C 0.5026(4) 0.2500 0.8581(11) 0.036(3) Uani 1 2 d S . . H2 H 0.5301 0.2500 0.8057 0.043 Uiso 1 2 calc SR . . C3 C 0.5086(4) 0.2500 0.9825(11) 0.037(3) Uani 1 2 d S . . H3 H 0.5405 0.2500 1.0160 0.044 Uiso 1 2 calc SR . . C4 C 0.4678(4) 0.2500 1.0623(10) 0.030(3) Uani 1 2 d S . . C5 C 0.4692(4) 0.2500 1.1930(11) 0.037(3) Uani 1 2 d S . . H5 H 0.4999 0.2500 1.2329 0.044 Uiso 1 2 calc SR . . C6 C 0.4293(4) 0.2500 1.2612(11) 0.040(3) Uani 1 2 d S . . H6 H 0.4320 0.2500 1.3481 0.048 Uiso 1 2 calc SR . . C7 C 0.3817(4) 0.2500 1.2053(9) 0.025(2) Uani 1 2 d S . . C8 C 0.3380(5) 0.2500 1.2677(11) 0.040(3) Uani 1 2 d S . . H8 H 0.3384 0.2500 1.3550 0.048 Uiso 1 2 calc SR . . C9 C 0.2945(4) 0.2500 1.2091(10) 0.033(3) Uani 1 2 d S . . H9 H 0.2652 0.2500 1.2553 0.039 Uiso 1 2 calc SR . . C10 C 0.2928(4) 0.2500 1.0808(11) 0.031(3) Uani 1 2 d S . . C11 C 0.3800(4) 0.2500 1.0789(10) 0.027(3) Uani 1 2 d S . . C12 C 0.4228(4) 0.2500 1.0030(10) 0.028(3) Uani 1 2 d S . . C13 C 0.4451(4) 0.2500 0.6704(9) 0.033(3) Uani 1 2 d S . . C14 C 0.4922(4) 0.2500 0.5949(11) 0.050(3) Uani 1 2 d S . . H14A H 0.5098 0.3737 0.6091 0.074 Uiso 0.50 1 d PR . . H14B H 0.4844 0.2500 0.5074 0.074 Uiso 1 2 d SR . . H14C H 0.5126 0.1387 0.6203 0.074 Uiso 0.50 1 d PR . . C15 C 0.4160(4) 0.0642(15) 0.6371(8) 0.059(3) Uani 1 1 d . . . H15A H 0.3872 0.0548 0.6899 0.089 Uiso 1 1 d R . . H15B H 0.4365 -0.0525 0.6491 0.089 Uiso 1 1 d R . . H15C H 0.4058 0.0715 0.5510 0.089 Uiso 1 1 d R . . C16 C 0.2472(4) 0.2500 1.0055(11) 0.036(3) Uani 1 2 d S . . C17 C 0.2564(4) 0.2500 0.8676(10) 0.041(3) Uani 1 2 d S . . H17A H 0.2723 0.3736 0.8438 0.061 Uiso 0.50 1 d PR . . H17B H 0.2254 0.2500 0.8241 0.061 Uiso 1 2 d SR . . H17C H 0.2774 0.1386 0.8460 0.061 Uiso 0.50 1 d PR . . C18 C 0.2174(3) 0.0652(13) 1.0396(8) 0.047(2) Uani 1 1 d . . . H18A H 0.2355 -0.0535 1.0164 0.071 Uiso 1 1 d R . . H18B H 0.1863 0.0679 0.9958 0.071 Uiso 1 1 d R . . H18C H 0.2114 0.0641 1.1283 0.071 Uiso 1 1 d R . . Cl1 Cl 0.33287(14) 0.7500 -0.1048(4) 0.0660(10) Uani 1 2 d S . . Cl2 Cl 0.37754(11) 0.7500 0.2946(3) 0.0533(9) Uani 1 2 d S . . H1N H 0.337(3) 0.2500 0.957(8) 0.00(3) Uiso 1 2 d S . . N1 N 0.4160(3) 0.2500 0.8784(8) 0.030(2) Uani 1 2 d S . . N2 N 0.3356(4) 0.2500 1.0235(10) 0.032(2) Uani 1 2 d S . . 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 0.0374(3) 0.0304(3) 0.0701(4) 0.000 0.0080(3) 0.000 C1 0.036(7) 0.034(6) 0.032(7) 0.000 0.002(6) 0.000 C2 0.029(7) 0.037(7) 0.043(8) 0.000 -0.003(5) 0.000 C3 0.028(6) 0.029(6) 0.053(9) 0.000 -0.007(6) 0.000 C4 0.039(7) 0.028(6) 0.024(7) 0.000 -0.001(5) 0.000 C5 0.044(7) 0.035(7) 0.032(7) 0.000 -0.014(6) 0.000 C6 0.040(7) 0.048(7) 0.032(8) 0.000 0.000(6) 0.000 C7 0.041(7) 0.024(5) 0.011(6) 0.000 0.003(5) 0.000 C8 0.052(8) 0.036(7) 0.032(7) 0.000 0.003(6) 0.000 C9 0.038(7) 0.035(6) 0.026(7) 0.000 0.010(5) 0.000 C10 0.028(6) 0.018(5) 0.048(9) 0.000 0.008(6) 0.000 C11 0.022(6) 0.021(5) 0.039(8) 0.000 -0.008(5) 0.000 C12 0.026(6) 0.034(6) 0.025(7) 0.000 -0.004(5) 0.000 C13 0.042(7) 0.044(7) 0.015(6) 0.000 -0.005(5) 0.000 C14 0.047(7) 0.060(8) 0.042(8) 0.000 0.002(7) 0.000 C15 0.072(7) 0.066(7) 0.040(6) 0.000(5) -0.004(5) -0.017(6) C16 0.026(6) 0.041(7) 0.040(8) 0.000 0.005(5) 0.000 C17 0.023(6) 0.063(8) 0.036(8) 0.000 -0.008(5) 0.000 C18 0.040(5) 0.049(5) 0.053(6) 0.004(5) -0.001(4) -0.015(4) Cl1 0.065(2) 0.054(2) 0.079(3) 0.000 0.004(2) 0.000 Cl2 0.0406(17) 0.0504(19) 0.069(2) 0.000 0.0094(17) 0.000 N1 0.034(5) 0.025(5) 0.032(7) 0.000 0.004(4) 0.000 N2 0.043(6) 0.038(6) 0.015(6) 0.000 -0.002(5) 0.000 _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 Cl1 2.258(4) . ? Au1 Cl2 2.262(4) . ? C1 N1 1.334(13) . ? C1 C2 1.411(15) . ? C1 C13 1.515(15) . ? C2 C3 1.364(16) . ? C2 H2 0.9500 . ? C3 C4 1.420(15) . ? C3 H3 0.9500 . ? C4 C12 1.398(14) . ? C4 C5 1.424(15) . ? C5 C6 1.325(15) . ? C5 H5 0.9500 . ? C6 C7 1.445(15) . ? C6 H6 0.9500 . ? C7 C11 1.378(14) . ? C7 C8 1.381(15) . ? C8 C9 1.356(15) . ? C8 H8 0.9500 . ? C9 C10 1.398(15) . ? C9 H9 0.9500 . ? C10 N2 1.335(14) . ? C10 C16 1.498(15) . ? C11 N2 1.362(13) . ? C11 C12 1.440(14) . ? C12 N1 1.369(13) . ? C13 C14 1.536(15) . ? C13 C15 1.537(11) 7_565 ? C13 C15 1.537(11) . ? C14 H14A 0.9800 . ? C14 H14B 0.9764 . ? C14 H14C 0.9800 . ? C15 H15A 0.9799 . ? C15 H15B 0.9801 . ? C15 H15C 0.9800 . ? C16 C17 1.524(16) . ? C16 C18 1.544(10) 7_565 ? C16 C18 1.544(10) . ? C17 H17A 0.9800 . ? C17 H17B 0.9765 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? N2 H1N 0.73(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 Cl1 Au1 Cl2 179.50(12) . . ? N1 C1 C2 121.2(10) . . ? N1 C1 C13 114.8(10) . . ? C2 C1 C13 124.0(10) . . ? C3 C2 C1 120.2(11) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 120.7(10) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C12 C4 C3 114.7(10) . . ? C12 C4 C5 119.0(10) . . ? C3 C4 C5 126.3(10) . . ? C6 C5 C4 122.6(11) . . ? C6 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C5 C6 C7 121.0(11) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C11 C7 C8 117.6(11) . . ? C11 C7 C6 116.9(10) . . ? C8 C7 C6 125.6(10) . . ? C9 C8 C7 122.4(11) . . ? C9 C8 H8 118.8 . . ? C7 C8 H8 118.8 . . ? C8 C9 C10 120.1(10) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? N2 C10 C9 115.9(10) . . ? N2 C10 C16 118.9(11) . . ? C9 C10 C16 125.2(10) . . ? N2 C11 C7 118.2(10) . . ? N2 C11 C12 118.7(10) . . ? C7 C11 C12 123.1(9) . . ? N1 C12 C4 125.3(9) . . ? N1 C12 C11 117.2(9) . . ? C4 C12 C11 117.4(10) . . ? C1 C13 C14 111.5(10) . . ? C1 C13 C15 109.3(6) . 7_565 ? C14 C13 C15 108.3(6) . 7_565 ? C1 C13 C15 109.3(6) . . ? C14 C13 C15 108.3(6) . . ? C15 C13 C15 110.2(10) 7_565 . ? C13 C14 H14A 109.4 . . ? C13 C14 H14B 109.7 . . ? H14A C14 H14B 105.2 . . ? C13 C14 H14C 109.4 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 113.6 . . ? C13 C15 H15A 109.6 . . ? C13 C15 H15B 109.3 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C16 C17 113.6(9) . . ? C10 C16 C18 108.3(7) . 7_565 ? C17 C16 C18 109.0(7) . 7_565 ? C10 C16 C18 108.3(7) . . ? C17 C16 C18 109.0(7) . . ? C18 C16 C18 108.6(9) 7_565 . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.4 . . ? H17A C17 H17B 105.2 . . ? C16 C17 H17C 109.6 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 113.6 . . ? C16 C18 H18A 109.6 . . ? C16 C18 H18B 109.4 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 N1 C12 117.8(9) . . ? C10 N2 C11 125.8(11) . . ? C10 N2 H1N 120(8) . . ? C11 N2 H1N 114(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 0.000(3) . . . . ? C13 C1 C2 C3 180.000(3) . . . . ? C1 C2 C3 C4 0.000(3) . . . . ? C2 C3 C4 C12 0.000(3) . . . . ? C2 C3 C4 C5 180.000(3) . . . . ? C12 C4 C5 C6 0.000(4) . . . . ? C3 C4 C5 C6 180.000(4) . . . . ? C4 C5 C6 C7 0.000(5) . . . . ? C5 C6 C7 C11 0.000(4) . . . . ? C5 C6 C7 C8 180.000(4) . . . . ? C11 C7 C8 C9 0.000(4) . . . . ? C6 C7 C8 C9 180.000(3) . . . . ? C7 C8 C9 C10 0.000(4) . . . . ? C8 C9 C10 N2 0.000(4) . . . . ? C8 C9 C10 C16 180.000(3) . . . . ? C8 C7 C11 N2 0.000(3) . . . . ? C6 C7 C11 N2 180.000(3) . . . . ? C8 C7 C11 C12 180.000(3) . . . . ? C6 C7 C11 C12 0.000(3) . . . . ? C3 C4 C12 N1 0.000(3) . . . . ? C5 C4 C12 N1 180.000(3) . . . . ? C3 C4 C12 C11 180.000(2) . . . . ? C5 C4 C12 C11 0.000(3) . . . . ? N2 C11 C12 N1 0.000(3) . . . . ? C7 C11 C12 N1 180.000(3) . . . . ? N2 C11 C12 C4 180.000(3) . . . . ? C7 C11 C12 C4 0.000(3) . . . . ? N1 C1 C13 C14 180.000(2) . . . . ? C2 C1 C13 C14 0.000(2) . . . . ? N1 C1 C13 C15 60.3(7) . . . 7_565 ? C2 C1 C13 C15 -119.7(7) . . . 7_565 ? N1 C1 C13 C15 -60.3(7) . . . . ? C2 C1 C13 C15 119.7(7) . . . . ? N2 C10 C16 C17 0.000(3) . . . . ? C9 C10 C16 C17 180.000(3) . . . . ? N2 C10 C16 C18 -121.2(6) . . . 7_565 ? C9 C10 C16 C18 58.8(6) . . . 7_565 ? N2 C10 C16 C18 121.2(6) . . . . ? C9 C10 C16 C18 -58.8(6) . . . . ? C2 C1 N1 C12 0.000(3) . . . . ? C13 C1 N1 C12 180.000(2) . . . . ? C4 C12 N1 C1 0.000(3) . . . . ? C11 C12 N1 C1 180.000(2) . . . . ? C9 C10 N2 C11 0.000(4) . . . . ? C16 C10 N2 C11 180.000(3) . . . . ? C7 C11 N2 C10 0.000(4) . . . . ? C12 C11 N2 C10 180.000(3) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.52 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.896 _refine_diff_density_min -1.311 _refine_diff_density_rms 0.169 #===END