# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1B
_database_code_depnum_ccdc_archive 'CCDC 2017579'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University, Instrumentation Center 
Taiwan
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C107 H105 Au2 N2 O2'
_chemical_formula_weight         1844.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.9280(12)
_cell_length_b                   14.4942(5)
_cell_length_c                   26.2838(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.163(6)
_cell_angle_gamma                90
_cell_volume                     8557.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2837
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      21.4570

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.478
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            35250
_diffrn_reflns_av_unetI/netI     0.2901
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18762
_reflns_number_gt                6709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18762
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.2625
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.79913(3) 0.50892(4) 0.09125(3) 0.0534(2) Uani 1 1 d . . . . .
O1 O 0.8600(4) 0.1798(6) 0.3814(4) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.8214(5) 0.3833(8) 0.1926(5) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.8331(7) 0.3275(9) 0.2392(6) 0.043(4) Uani 1 1 d . . . . .
C2 C 0.8843(7) 0.3393(9) 0.2830(7) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.8937(7) 0.2896(9) 0.3308(7) 0.050(4) Uani 1 1 d . . . . .
C4 C 0.8507(7) 0.2280(10) 0.3338(6) 0.044(4) Uani 1 1 d . . . . .
C5 C 0.8006(7) 0.2136(9) 0.2875(7) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.7905(7) 0.2625(10) 0.2401(6) 0.048(4) Uani 1 1 d . . . . .
C7 C 0.7307(7) 0.2410(9) 0.1967(6) 0.050(4) Uani 1 1 d . . . . .
H7A H 0.722306 0.279410 0.163322 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6846(7) 0.2515(9) 0.2233(6) 0.046(4) Uani 1 1 d . . . . .
C9 C 0.6349(7) 0.3118(9) 0.2054(6) 0.047(4) Uani 1 1 d . . . . .
H9A H 0.628059 0.348681 0.173976 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5970(7) 0.3158(9) 0.2342(7) 0.054(4) Uani 1 1 d . . . . .
H10A H 0.562714 0.353967 0.221847 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6083(7) 0.2646(10) 0.2814(7) 0.063(5) Uani 1 1 d . . . . .
H11A H 0.583162 0.271196 0.302350 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6549(7) 0.2052(9) 0.2978(7) 0.058(5) Uani 1 1 d . . . . .
H12A H 0.660642 0.167401 0.328699 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6941(7) 0.1997(9) 0.2695(6) 0.047(4) Uani 1 1 d . . . . .
C14 C 0.7505(6) 0.1418(9) 0.2838(6) 0.044(4) Uani 1 1 d . . . . .
H14A H 0.758441 0.104472 0.317555 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7458(6) 0.0830(10) 0.2333(7) 0.052(4) Uani 1 1 d . . . . .
C16 C 0.7524(7) -0.0116(9) 0.2313(7) 0.057(5) Uani 1 1 d . . . . .
H16A H 0.759532 -0.048614 0.262739 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7485(7) -0.0500(10) 0.1830(7) 0.055(5) Uani 1 1 d . . . . .
H17A H 0.754407 -0.114566 0.181296 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7363(7) 0.0012(9) 0.1369(6) 0.054(4) Uani 1 1 d . . . . .
H18A H 0.732457 -0.028350 0.103606 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7295(6) 0.0965(9) 0.1384(6) 0.048(4) Uani 1 1 d . . . . .
H19A H 0.721350 0.132391 0.106343 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7348(6) 0.1374(9) 0.1864(7) 0.045(4) Uani 1 1 d . . . . .
C21 C 0.9347(6) 0.4080(9) 0.2874(6) 0.046(4) Uani 1 1 d . . . . .
H21A H 0.928138 0.443878 0.253338 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9915(7) 0.3522(10) 0.3044(7) 0.054(4) Uani 1 1 d . . . . .
C23 C 1.0307(8) 0.3477(10) 0.2769(7) 0.060(5) Uani 1 1 d . . . . .
H23A H 1.023602 0.379719 0.243748 0.072 Uiso 1 1 calc R U . . .
C24 C 1.0828(8) 0.2929(13) 0.3002(9) 0.073(6) Uani 1 1 d . . . . .
H24A H 1.111833 0.289282 0.283124 0.088 Uiso 1 1 calc R U . . .
C25 C 1.0907(8) 0.2465(11) 0.3463(9) 0.074(6) Uani 1 1 d . . . . .
H25A H 1.125456 0.209616 0.360440 0.089 Uiso 1 1 calc R U . . .
C26 C 1.0520(7) 0.2486(9) 0.3744(7) 0.054(4) Uani 1 1 d . . . . .
H26A H 1.059872 0.215790 0.407428 0.064 Uiso 1 1 calc R U . . .
C27 C 1.0012(7) 0.3006(10) 0.3525(7) 0.051(4) Uani 1 1 d . . . . .
C28 C 0.9515(6) 0.3147(9) 0.3749(6) 0.047(4) Uani 1 1 d . . . . .
H28A H 0.957895 0.278921 0.408969 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9463(6) 0.4204(9) 0.3831(7) 0.047(4) Uani 1 1 d . . . . .
C30 C 0.9498(6) 0.4653(10) 0.4292(6) 0.049(4) Uani 1 1 d . . . . .
H30A H 0.956594 0.431962 0.461859 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9434(7) 0.5603(10) 0.4283(8) 0.068(5) Uani 1 1 d . . . . .
H31A H 0.945744 0.592448 0.460517 0.082 Uiso 1 1 calc R U . . .
C32 C 0.9339(7) 0.6077(11) 0.3813(7) 0.062(5) Uani 1 1 d . . . . .
H32A H 0.929192 0.672768 0.381395 0.074 Uiso 1 1 calc R U . . .
C33 C 0.9307(6) 0.5646(10) 0.3333(7) 0.054(4) Uani 1 1 d . . . . .
H33A H 0.924252 0.598074 0.300721 0.065 Uiso 1 1 calc R U . . .
C34 C 0.9376(6) 0.4694(11) 0.3360(7) 0.053(4) Uani 1 1 d . . . . .
C35 C 0.8136(7) 0.4288(10) 0.1566(6) 0.054(5) Uani 1 1 d . . . . .
C36 C 0.7853(4) 0.5944(8) 0.0249(4) 0.039(4) Uani 1 1 d G U . . .
C37 C 0.7976(5) 0.6884(8) 0.0294(5) 0.078(6) Uani 1 1 d G U . . .
H37 H 0.814611 0.715818 0.064184 0.093 Uiso 1 1 calc R U . . .
C38 C 0.7850(5) 0.7423(6) -0.0170(7) 0.099(8) Uani 1 1 d G . . . .
H38 H 0.793377 0.806506 -0.013863 0.119 Uiso 1 1 calc R U . . .
C39 C 0.7601(6) 0.7022(10) -0.0678(6) 0.102(8) Uani 1 1 d G . . . .
H39 H 0.751463 0.738978 -0.099516 0.122 Uiso 1 1 calc R U . . .
C40 C 0.7478(5) 0.6082(11) -0.0723(4) 0.111(8) Uani 1 1 d G U . . .
H40 H 0.730784 0.580760 -0.107122 0.133 Uiso 1 1 calc R U . . .
C41 C 0.7604(5) 0.5543(7) -0.0260(5) 0.096(7) Uani 1 1 d G U . . .
H41 H 0.752017 0.490070 -0.029076 0.115 Uiso 1 1 calc R U . . .
C42 C 0.8199(8) 0.2072(11) 0.4099(7) 0.078(6) Uani 1 1 d . . . . .
H42A H 0.780367 0.220859 0.382617 0.094 Uiso 1 1 calc R U . . .
H42B H 0.814889 0.153921 0.431554 0.094 Uiso 1 1 calc R U . . .
C43 C 0.8382(8) 0.2857(11) 0.4455(8) 0.081(6) Uani 1 1 d . U . . .
H43A H 0.804602 0.306481 0.456539 0.097 Uiso 1 1 calc R U . . .
H43B H 0.849187 0.337126 0.426025 0.097 Uiso 1 1 calc R U . . .
C44 C 0.8916(9) 0.2609(15) 0.4961(9) 0.107(7) Uani 1 1 d . U . . .
H44A H 0.922094 0.230849 0.484187 0.129 Uiso 1 1 calc R U . . .
H44B H 0.909047 0.318925 0.514739 0.129 Uiso 1 1 calc R U . . .
C45 C 0.8801(14) 0.2044(17) 0.5331(12) 0.161(7) Uani 1 1 d . U . . .
H45A H 0.874350 0.141118 0.517940 0.193 Uiso 1 1 calc R U . . .
H45B H 0.841683 0.223957 0.536050 0.193 Uiso 1 1 calc R U . . .
C46 C 0.9274(13) 0.1990(17) 0.5925(11) 0.159(7) Uani 1 1 d . U . . .
H46A H 0.918292 0.147433 0.613090 0.191 Uiso 1 1 calc R U . . .
H46B H 0.968152 0.190960 0.591698 0.191 Uiso 1 1 calc R U . . .
C47 C 0.9214(12) 0.2830(16) 0.6148(10) 0.170(7) Uani 1 1 d D U . . .
H47A H 0.880852 0.306572 0.594930 0.204 Uiso 1 1 calc DR U . . .
H47B H 0.949866 0.326588 0.607899 0.204 Uiso 1 1 calc DR U . . .
C48 C 0.9307(13) 0.2858(16) 0.6737(10) 0.169(7) Uani 1 1 d D U . . .
H48A H 0.974310 0.289659 0.692539 0.203 Uiso 1 1 calc DR U . . .
H48B H 0.914138 0.345435 0.680150 0.203 Uiso 1 1 calc DR U . . .
C49 C 0.9091(11) 0.2159(13) 0.7035(10) 0.147(11) Uani 1 1 d . . . . .
H49A H 0.921046 0.233495 0.741765 0.221 Uiso 1 1 calc R U . . .
H49B H 0.865631 0.212031 0.687982 0.221 Uiso 1 1 calc R U . . .
H49C H 0.926420 0.155685 0.700498 0.221 Uiso 1 1 calc R U . . .
Au2 Au 0.74127(3) 0.30309(4) 0.05210(3) 0.0552(2) Uani 1 1 d . . . . .
O2 O 1.1168(5) 0.1747(6) 0.1889(5) 0.066(3) Uani 1 1 d . . . . .
N2 N 0.8725(7) 0.2416(7) 0.1027(6) 0.052(4) Uani 1 1 d . . . . .
C50 C 0.9347(7) 0.2238(10) 0.1279(7) 0.057(5) Uani 1 1 d . . . . .
C51 C 0.9735(8) 0.2907(10) 0.1201(7) 0.056(4) Uani 1 1 d . . . . .
C52 C 1.0343(7) 0.2709(10) 0.1403(7) 0.058(5) Uani 1 1 d . . . . .
C53 C 1.0550(8) 0.1900(11) 0.1682(7) 0.064(5) Uani 1 1 d . . . . .
C54 C 1.0158(8) 0.1284(9) 0.1766(7) 0.059(5) Uani 1 1 d . . . . .
C55 C 0.9540(7) 0.1439(10) 0.1546(7) 0.054(4) Uani 1 1 d . . . . .
C56 C 0.9189(7) 0.0635(9) 0.1672(8) 0.062(5) Uani 1 1 d . . . . .
H56A H 0.874917 0.073488 0.151515 0.074 Uiso 1 1 calc R U . . .
C57 C 0.9409(8) 0.0550(9) 0.2286(8) 0.057(5) Uani 1 1 d . . . . .
C58 C 0.9045(9) 0.0606(9) 0.2585(9) 0.074(6) Uani 1 1 d . . . . .
H58A H 0.863218 0.072547 0.241594 0.088 Uiso 1 1 calc R U . . .
C59 C 0.9287(11) 0.0484(11) 0.3137(10) 0.086(7) Uani 1 1 d . . . . .
H59A H 0.904464 0.050905 0.335645 0.103 Uiso 1 1 calc R U . . .
C60 C 0.9905(11) 0.0322(10) 0.3369(9) 0.079(6) Uani 1 1 d . . . . .
H60A H 1.007705 0.023666 0.374950 0.095 Uiso 1 1 calc R U . . .
C61 C 1.0274(9) 0.0284(9) 0.3054(9) 0.072(6) Uani 1 1 d . . . . .
H61A H 1.069040 0.018360 0.321583 0.087 Uiso 1 1 calc R U . . .
C62 C 1.0013(8) 0.0396(10) 0.2508(8) 0.057(5) Uani 1 1 d . . . . .
C63 C 1.0317(7) 0.0369(9) 0.2084(7) 0.063(5) Uani 1 1 d . . . . .
H63A H 1.075577 0.026242 0.224586 0.076 Uiso 1 1 calc R U . . .
C64 C 0.9996(8) -0.0369(10) 0.1663(8) 0.068(5) Uani 1 1 d . . . . .
C65 C 1.0251(8) -0.1131(10) 0.1512(8) 0.074(6) Uani 1 1 d . . . . .
H65A H 1.066433 -0.125537 0.167424 0.089 Uiso 1 1 calc R U . . .
C66 C 0.9877(9) -0.1718(9) 0.1110(8) 0.073(6) Uani 1 1 d . . . . .
H66A H 1.004563 -0.223374 0.099249 0.087 Uiso 1 1 calc R U . . .
C67 C 0.9291(8) -0.1566(11) 0.0890(8) 0.074(6) Uani 1 1 d . . . . .
H67A H 0.904820 -0.197366 0.062069 0.089 Uiso 1 1 calc R U . . .
C68 C 0.9034(8) -0.0806(11) 0.1055(7) 0.068(5) Uani 1 1 d . . . . .
H68A H 0.861673 -0.070578 0.090582 0.082 Uiso 1 1 calc R U . . .
C69 C 0.9387(8) -0.0209(10) 0.1433(8) 0.069(5) Uani 1 1 d . . . . .
C70 C 0.9578(7) 0.3836(9) 0.0914(6) 0.054(4) Uani 1 1 d . . . . .
H70A H 0.914085 0.396851 0.077266 0.065 Uiso 1 1 calc R U . . .
C71 C 0.9852(8) 0.3789(9) 0.0480(8) 0.052(4) Uani 1 1 d . . . . .
C72 C 0.9549(7) 0.3931(8) -0.0061(7) 0.050(4) Uani 1 1 d . . . . .
H72A H 0.913498 0.406210 -0.018898 0.060 Uiso 1 1 calc R U . . .
C73 C 0.9865(8) 0.3877(9) -0.0421(7) 0.063(5) Uani 1 1 d . . . . .
H73A H 0.966322 0.395158 -0.079923 0.075 Uiso 1 1 calc R U . . .
C74 C 1.0473(9) 0.3714(9) -0.0222(9) 0.068(6) Uani 1 1 d . . . . .
H74A H 1.068373 0.368320 -0.046887 0.082 Uiso 1 1 calc R U . . .
C75 C 1.0781(9) 0.3596(10) 0.0324(9) 0.070(6) Uani 1 1 d . . . . .
H75A H 1.119932 0.349656 0.045696 0.085 Uiso 1 1 calc R U . . .
C76 C 1.0457(8) 0.3627(9) 0.0670(8) 0.055(5) Uani 1 1 d . . . . .
C77 C 1.0716(8) 0.3489(10) 0.1273(9) 0.070(6) Uani 1 1 d . . . . .
H77A H 1.115291 0.335636 0.140628 0.084 Uiso 1 1 calc R U . . .
C78 C 1.0555(7) 0.4355(10) 0.1530(6) 0.051(4) Uani 1 1 d . . . . .
C79 C 1.0941(7) 0.4937(9) 0.1910(7) 0.061(5) Uani 1 1 d . . . . .
H79A H 1.135725 0.482097 0.204628 0.073 Uiso 1 1 calc R U . . .
C80 C 1.0701(8) 0.5694(11) 0.2085(7) 0.075(6) Uani 1 1 d . . . . .
H80A H 1.095723 0.611055 0.233796 0.090 Uiso 1 1 calc R U . . .
C81 C 1.0105(8) 0.5846(11) 0.1899(8) 0.074(5) Uani 1 1 d . . . . .
H81A H 0.995519 0.636459 0.203222 0.089 Uiso 1 1 calc R U . . .
C82 C 0.9706(7) 0.5276(10) 0.1522(7) 0.058(5) Uani 1 1 d . . . . .
H82A H 0.928894 0.538705 0.139987 0.069 Uiso 1 1 calc R U . . .
C83 C 0.9942(8) 0.4541(9) 0.1335(7) 0.059(5) Uani 1 1 d . . . . .
C84 C 0.8227(7) 0.2612(9) 0.0799(7) 0.048(4) Uani 1 1 d . . . . .
C85 C 0.6552(7) 0.3414(12) 0.0271(8) 0.066(3) Uani 0.646(11) 1 d G U P A 1
C86 C 0.6356(7) 0.4245(11) 0.0006(7) 0.066(3) Uani 0.646(11) 1 d G U P A 1
H86A H 0.663111 0.465381 -0.006395 0.079 Uiso 0.646(11) 1 calc R U P A 1
C87 C 0.5756(7) 0.4477(9) -0.0158(7) 0.067(3) Uani 0.646(11) 1 d G U P A 1
H87A H 0.562145 0.504462 -0.034003 0.080 Uiso 0.646(11) 1 calc R U P A 1
C88 C 0.5353(6) 0.3878(11) -0.0057(7) 0.067(3) Uani 0.646(11) 1 d G U P A 1
H88A H 0.494282 0.403702 -0.016889 0.080 Uiso 0.646(11) 1 calc R U P A 1
C89 C 0.5549(9) 0.3048(11) 0.0209(8) 0.067(3) Uani 0.646(11) 1 d G U P A 1
H89A H 0.527385 0.263860 0.027832 0.080 Uiso 0.646(11) 1 calc R U P A 1
C90 C 0.6149(10) 0.2816(10) 0.0373(8) 0.065(3) Uani 0.646(11) 1 d G U P A 1
H90A H 0.628351 0.224777 0.055441 0.078 Uiso 0.646(11) 1 calc R U P A 1
C85' C 0.6550(13) 0.350(2) 0.0377(15) 0.066(3) Uani 0.354(11) 1 d G U P A 2
C86' C 0.6447(12) 0.440(2) 0.0494(13) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H86B H 0.676075 0.484003 0.058129 0.080 Uiso 0.354(11) 1 calc R U P A 2
C87' C 0.5884(14) 0.4665(16) 0.0483(14) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H87B H 0.581383 0.528441 0.056294 0.080 Uiso 0.354(11) 1 calc R U P A 2
C88' C 0.5425(12) 0.402(2) 0.0355(14) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H88B H 0.504050 0.420378 0.034735 0.080 Uiso 0.354(11) 1 calc R U P A 2
C89' C 0.5528(15) 0.3117(19) 0.0238(15) 0.067(3) Uani 0.354(11) 1 d G U P A 2
H89B H 0.521408 0.267876 0.015011 0.080 Uiso 0.354(11) 1 calc R U P A 2
C90' C 0.6091(18) 0.2853(17) 0.0249(16) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H90B H 0.616099 0.223436 0.016846 0.079 Uiso 0.354(11) 1 calc R U P A 2
C91 C 1.1349(8) 0.1208(12) 0.1497(9) 0.101(8) Uani 1 1 d . . . . .
H91A H 1.116011 0.059117 0.144702 0.121 Uiso 1 1 calc R U . . .
H91B H 1.122041 0.152597 0.114199 0.121 Uiso 1 1 calc R U . . .
C92 C 1.1990(8) 0.1117(12) 0.1706(9) 0.101(7) Uani 1 1 d . . . . .
H92A H 1.211858 0.082222 0.206742 0.121 Uiso 1 1 calc R U . . .
H92B H 1.217781 0.173380 0.174265 0.121 Uiso 1 1 calc R U . . .
C93 C 1.2177(10) 0.0530(13) 0.1314(11) 0.135(10) Uani 1 1 d . U . . .
H93A H 1.202541 0.079953 0.094514 0.163 Uiso 1 1 calc R U . . .
H93B H 1.201633 -0.010332 0.129742 0.163 Uiso 1 1 calc R U . . .
C94 C 1.2873(11) 0.0508(16) 0.1528(11) 0.149(10) Uani 1 1 d . U . . .
H94A H 1.302680 0.113699 0.151088 0.179 Uiso 1 1 calc R U . . .
H94B H 1.301901 0.030884 0.191207 0.179 Uiso 1 1 calc R U . . .
C95 C 1.3111(13) -0.0163(16) 0.1188(12) 0.162(12) Uani 1 1 d . . . . .
H95A H 1.301416 -0.080000 0.126470 0.194 Uiso 1 1 calc R U . . .
H95B H 1.355054 -0.011059 0.131916 0.194 Uiso 1 1 calc R U . . .
C96 C 1.2878(11) -0.0030(15) 0.0558(11) 0.132(9) Uani 1 1 d . . . . .
H96A H 1.244545 -0.015771 0.041362 0.159 Uiso 1 1 calc R U . . .
H96B H 1.293848 0.062032 0.047412 0.159 Uiso 1 1 calc R U . . .
C97 C 1.3173(12) -0.0622(18) 0.0290(11) 0.155(11) Uani 1 1 d . . . . .
H97A H 1.299734 -0.053204 -0.010656 0.186 Uiso 1 1 calc R U . . .
H97B H 1.311383 -0.127457 0.037089 0.186 Uiso 1 1 calc R U . . .
C98 C 1.3843(13) -0.0405(15) 0.0482(12) 0.173(14) Uani 1 1 d . . . . .
H98A H 1.403709 -0.081305 0.029700 0.260 Uiso 1 1 calc R U . . .
H98B H 1.390051 0.023872 0.039803 0.260 Uiso 1 1 calc R U . . .
H98C H 1.401680 -0.050257 0.087468 0.260 Uiso 1 1 calc R U . . .
C99 C 0.7285(14) 0.595(2) -0.2224(13) 0.213(10) Uani 1 1 d . U . . .
H99A H 0.758849 0.554483 -0.198476 0.319 Uiso 1 1 calc R U . . .
H99B H 0.712423 0.635160 -0.200645 0.319 Uiso 1 1 calc R U . . .
H99C H 0.696232 0.558144 -0.247102 0.319 Uiso 1 1 calc R U . . .
C100 C 0.7541(17) 0.650(2) -0.2528(15) 0.220(8) Uani 1 1 d . U . . .
H10L H 0.771147 0.609050 -0.273734 0.264 Uiso 1 1 calc R U . . .
H10M H 0.787308 0.685925 -0.227361 0.264 Uiso 1 1 calc R U . . .
C101 C 0.7111(16) 0.717(2) -0.2920(15) 0.214(8) Uani 1 1 d . U . . .
H10N H 0.676207 0.682644 -0.315786 0.257 Uiso 1 1 calc R U . . .
H10O H 0.696663 0.762399 -0.271031 0.257 Uiso 1 1 calc R U . . .
C102 C 0.7376(16) 0.764(2) -0.3237(15) 0.217(8) Uani 1 1 d . U . . .
H10P H 0.744609 0.720406 -0.349760 0.260 Uiso 1 1 calc R U . . .
H10Q H 0.776877 0.787598 -0.300060 0.260 Uiso 1 1 calc R U . . .
C103 C 0.7024(16) 0.841(2) -0.3536(15) 0.217(8) Uani 1 1 d . U . . .
H10R H 0.659317 0.827504 -0.365519 0.260 Uiso 1 1 calc R U . . .
H10S H 0.710472 0.898164 -0.331262 0.260 Uiso 1 1 calc R U . . .
C104 C 0.7205(16) 0.851(2) -0.3965(15) 0.242(11) Uani 1 1 d . U . . .
H10F H 0.698881 0.902233 -0.419210 0.362 Uiso 1 1 calc R U . . .
H10G H 0.763327 0.864142 -0.383727 0.362 Uiso 1 1 calc R U . . .
H10H H 0.712537 0.793988 -0.417738 0.362 Uiso 1 1 calc R U . . .
C105 C 0.3922(14) 0.3587(18) 0.4831(12) 0.175(14) Uani 1 1 d . . . . .
H10I H 0.387220 0.297712 0.497009 0.262 Uiso 1 1 calc R U . . .
H10J H 0.367203 0.403586 0.493141 0.262 Uiso 1 1 calc R U . . .
H10K H 0.380355 0.356017 0.443483 0.262 Uiso 1 1 calc R U . . .
C106 C 0.4577(16) 0.3882(17) 0.5074(11) 0.162(13) Uani 1 1 d . . . . .
H10B H 0.469747 0.389605 0.547401 0.195 Uiso 1 1 calc R U . . .
H10C H 0.482902 0.342021 0.497729 0.195 Uiso 1 1 calc R U . . .
C107 C 0.4682(13) 0.4805(16) 0.4877(13) 0.156(16) Uani 1 1 d . . . . .
H10D H 0.440450 0.524859 0.495059 0.187 Uiso 1 1 calc R U . . .
H10E H 0.457866 0.477090 0.447914 0.187 Uiso 1 1 calc R U . . .


_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 C35 2.002(16) . ?
Au1 C36 2.071(8) . ?
Au1 Au2 3.3006(8) . ?
O1 C4 1.383(16) . ?
O1 C42 1.462(15) . ?
N1 C35 1.116(15) . ?
N1 C1 1.412(17) . ?
C1 C2 1.373(19) . ?
C1 C6 1.395(18) . ?
C2 C3 1.397(19) . ?
C2 C21 1.538(17) . ?
C3 C4 1.386(18) . ?
C3 C28 1.510(19) . ?
C4 C5 1.397(19) . ?
C5 C6 1.379(18) . ?
C5 C14 1.566(18) . ?
C6 C7 1.524(19) . ?
C7 C8 1.503(18) . ?
C7 C20 1.534(17) . ?
C8 C13 1.379(18) . ?
C8 C9 1.418(18) . ?
C9 C10 1.367(18) . ?
C10 C11 1.390(19) . ?
C11 C12 1.355(19) . ?
C12 C13 1.385(18) . ?
C13 C14 1.523(18) . ?
C14 C15 1.548(19) . ?
C15 C16 1.383(18) . ?
C15 C20 1.410(19) . ?
C16 C17 1.360(19) . ?
C17 C18 1.363(18) . ?
C18 C19 1.394(17) . ?
C19 C20 1.362(18) . ?
C21 C22 1.509(19) . ?
C21 C34 1.538(18) . ?
C22 C23 1.370(19) . ?
C22 C27 1.42(2) . ?
C23 C24 1.42(2) . ?
C24 C25 1.34(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.377(19) . ?
C27 C28 1.510(18) . ?
C28 C29 1.559(17) . ?
C29 C30 1.352(18) . ?
C29 C34 1.379(19) . ?
C30 C31 1.385(17) . ?
C31 C32 1.36(2) . ?
C32 C33 1.385(19) . ?
C33 C34 1.389(18) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C42 C43 1.44(2) . ?
C43 C44 1.54(2) . ?
C44 C45 1.37(3) . ?
C45 C46 1.58(3) . ?
C46 C47 1.38(3) . ?
C47 C48 1.489(12) . ?
C48 C49 1.48(2) . ?
Au2 C84 1.928(16) . ?
Au2 C85 2.012(14) . ?
Au2 C85' 2.08(3) . ?
O2 C53 1.408(18) . ?
O2 C91 1.469(17) . ?
N2 C84 1.169(17) . ?
N2 C50 1.429(19) . ?
C50 C55 1.351(19) . ?
C50 C51 1.405(18) . ?
C51 C52 1.40(2) . ?
C51 C70 1.525(19) . ?
C52 C53 1.38(2) . ?
C52 C77 1.550(19) . ?
C53 C54 1.367(19) . ?
C54 C55 1.41(2) . ?
C54 C63 1.54(2) . ?
C55 C56 1.538(18) . ?
C56 C57 1.52(2) . ?
C56 C69 1.523(18) . ?
C57 C58 1.36(2) . ?
C57 C62 1.38(2) . ?
C58 C59 1.37(2) . ?
C59 C60 1.41(2) . ?
C60 C61 1.40(2) . ?
C61 C62 1.36(2) . ?
C62 C63 1.53(2) . ?
C63 C64 1.54(2) . ?
C64 C65 1.385(19) . ?
C64 C69 1.39(2) . ?
C65 C66 1.41(2) . ?
C66 C67 1.34(2) . ?
C67 C68 1.402(19) . ?
C68 C69 1.37(2) . ?
C70 C71 1.501(19) . ?
C70 C83 1.537(19) . ?
C71 C72 1.37(2) . ?
C71 C76 1.38(2) . ?
C72 C73 1.401(18) . ?
C73 C74 1.39(2) . ?
C74 C75 1.38(2) . ?
C75 C76 1.38(2) . ?
C76 C77 1.50(2) . ?
C77 C78 1.536(18) . ?
C78 C79 1.387(18) . ?
C78 C83 1.403(19) . ?
C79 C80 1.388(18) . ?
C80 C81 1.36(2) . ?
C81 C82 1.39(2) . ?
C82 C83 1.374(18) . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C85' C86' 1.3900 . ?
C85' C90' 1.3900 . ?
C86' C87' 1.3900 . ?
C87' C88' 1.3900 . ?
C88' C89' 1.3900 . ?
C89' C90' 1.3900 . ?
C91 C92 1.45(2) . ?
C92 C93 1.52(2) . ?
C93 C94 1.56(3) . ?
C94 C95 1.56(3) . ?
C95 C96 1.57(3) . ?
C96 C97 1.44(2) . ?
C97 C98 1.54(3) . ?
C99 C100 1.41(3) . ?
C100 C101 1.53(4) . ?
C101 C102 1.39(4) . ?
C102 C103 1.46(4) . ?
C103 C104 1.35(4) . ?
C105 C106 1.54(3) . ?
C106 C107 1.49(3) . ?
C107 C107 1.54(5) 3_666 ?

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
C35 Au1 C36 178.6(6) . . ?
C35 Au1 Au2 70.9(4) . . ?
C36 Au1 Au2 110.5(3) . . ?
C4 O1 C42 113.5(11) . . ?
C35 N1 C1 178.0(17) . . ?
C2 C1 C6 121.0(14) . . ?
C2 C1 N1 120.6(14) . . ?
C6 C1 N1 118.4(14) . . ?
C1 C2 C3 120.7(14) . . ?
C1 C2 C21 126.5(14) . . ?
C3 C2 C21 112.7(14) . . ?
C4 C3 C2 119.4(15) . . ?
C4 C3 C28 127.8(15) . . ?
C2 C3 C28 112.8(14) . . ?
O1 C4 C3 119.1(14) . . ?
O1 C4 C5 122.3(13) . . ?
C3 C4 C5 118.6(15) . . ?
C6 C5 C4 122.7(14) . . ?
C6 C5 C14 113.1(14) . . ?
C4 C5 C14 124.2(14) . . ?
C5 C6 C1 117.5(15) . . ?
C5 C6 C7 113.5(13) . . ?
C1 C6 C7 128.9(14) . . ?
C8 C7 C6 106.4(12) . . ?
C8 C7 C20 106.5(11) . . ?
C6 C7 C20 103.3(12) . . ?
C13 C8 C9 119.5(14) . . ?
C13 C8 C7 115.5(13) . . ?
C9 C8 C7 125.0(14) . . ?
C10 C9 C8 118.8(14) . . ?
C9 C10 C11 120.6(15) . . ?
C12 C11 C10 120.5(15) . . ?
C11 C12 C13 120.1(14) . . ?
C8 C13 C12 120.3(14) . . ?
C8 C13 C14 112.3(13) . . ?
C12 C13 C14 127.4(14) . . ?
C13 C14 C15 107.2(12) . . ?
C13 C14 C5 104.2(10) . . ?
C15 C14 C5 104.4(11) . . ?
C16 C15 C20 120.7(14) . . ?
C16 C15 C14 127.1(14) . . ?
C20 C15 C14 112.2(13) . . ?
C17 C16 C15 118.0(15) . . ?
C16 C17 C18 122.1(14) . . ?
C17 C18 C19 120.4(14) . . ?
C20 C19 C18 118.8(14) . . ?
C19 C20 C15 119.8(13) . . ?
C19 C20 C7 126.8(14) . . ?
C15 C20 C7 113.4(13) . . ?
C22 C21 C2 106.1(11) . . ?
C22 C21 C34 106.6(13) . . ?
C2 C21 C34 104.3(11) . . ?
C23 C22 C27 120.9(16) . . ?
C23 C22 C21 125.5(17) . . ?
C27 C22 C21 113.6(14) . . ?
C22 C23 C24 117.2(16) . . ?
C25 C24 C23 119.8(17) . . ?
C24 C25 C26 124.4(18) . . ?
C25 C26 C27 116.9(16) . . ?
C26 C27 C22 120.7(15) . . ?
C26 C27 C28 127.8(16) . . ?
C22 C27 C28 111.5(14) . . ?
C27 C28 C3 107.7(12) . . ?
C27 C28 C29 107.3(11) . . ?
C3 C28 C29 104.3(11) . . ?
C30 C29 C34 120.0(14) . . ?
C30 C29 C28 127.9(14) . . ?
C34 C29 C28 112.1(13) . . ?
C29 C30 C31 119.5(15) . . ?
C32 C31 C30 119.9(16) . . ?
C31 C32 C33 122.6(16) . . ?
C32 C33 C34 115.7(15) . . ?
C29 C34 C33 122.4(14) . . ?
C29 C34 C21 113.4(13) . . ?
C33 C34 C21 124.2(16) . . ?
N1 C35 Au1 179.3(17) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 Au1 123.1(7) . . ?
C41 C36 Au1 116.8(7) . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C43 C42 O1 116.1(14) . . ?
C42 C43 C44 110.7(15) . . ?
C45 C44 C43 116(2) . . ?
C44 C45 C46 119(3) . . ?
C47 C46 C45 103(3) . . ?
C46 C47 C48 118(2) . . ?
C49 C48 C47 125(2) . . ?
C84 Au2 C85 176.0(7) . . ?
C84 Au2 C85' 169.0(11) . . ?
C84 Au2 Au1 84.6(4) . . ?
C85 Au2 Au1 97.1(5) . . ?
C85' Au2 Au1 92.7(10) . . ?
C53 O2 C91 109.7(13) . . ?
C84 N2 C50 175.0(16) . . ?
C55 C50 C51 122.9(15) . . ?
C55 C50 N2 120.7(15) . . ?
C51 C50 N2 116.3(15) . . ?
C52 C51 C50 117.1(15) . . ?
C52 C51 C70 114.6(14) . . ?
C50 C51 C70 128.2(15) . . ?
C53 C52 C51 120.8(15) . . ?
C53 C52 C77 127.5(16) . . ?
C51 C52 C77 111.7(15) . . ?
C54 C53 C52 120.0(16) . . ?
C54 C53 O2 121.6(16) . . ?
C52 C53 O2 118.4(15) . . ?
C53 C54 C55 120.8(15) . . ?
C53 C54 C63 126.4(16) . . ?
C55 C54 C63 112.8(14) . . ?
C50 C55 C54 118.3(15) . . ?
C50 C55 C56 130.3(16) . . ?
C54 C55 C56 111.4(14) . . ?
C57 C56 C69 109.3(14) . . ?
C57 C56 C55 105.9(13) . . ?
C69 C56 C55 104.5(12) . . ?
C58 C57 C62 124(2) . . ?
C58 C57 C56 123.5(19) . . ?
C62 C57 C56 113.0(16) . . ?
C57 C58 C59 119(2) . . ?
C58 C59 C60 118(2) . . ?
C61 C60 C59 122(2) . . ?
C62 C61 C60 117.6(19) . . ?
C61 C62 C57 119.8(18) . . ?
C61 C62 C63 127.2(18) . . ?
C57 C62 C63 113.0(17) . . ?
C62 C63 C64 107.3(13) . . ?
C62 C63 C54 106.4(12) . . ?
C64 C63 C54 103.7(14) . . ?
C65 C64 C69 120.4(16) . . ?
C65 C64 C63 126.9(17) . . ?
C69 C64 C63 112.7(14) . . ?
C64 C65 C66 117.9(16) . . ?
C67 C66 C65 121.6(15) . . ?
C66 C67 C68 120.0(17) . . ?
C69 C68 C67 119.8(17) . . ?
C68 C69 C64 120.1(15) . . ?
C68 C69 C56 127.4(17) . . ?
C64 C69 C56 112.4(16) . . ?
C71 C70 C51 103.8(11) . . ?
C71 C70 C83 106.8(12) . . ?
C51 C70 C83 104.4(13) . . ?
C72 C71 C76 120.9(16) . . ?
C72 C71 C70 124.6(16) . . ?
C76 C71 C70 114.4(17) . . ?
C71 C72 C73 118.5(16) . . ?
C74 C73 C72 119.6(18) . . ?
C75 C74 C73 121.9(17) . . ?
C74 C75 C76 117.4(19) . . ?
C71 C76 C75 121.6(19) . . ?
C71 C76 C77 113.8(15) . . ?
C75 C76 C77 124.7(17) . . ?
C76 C77 C78 106.3(14) . . ?
C76 C77 C52 105.6(14) . . ?
C78 C77 C52 104.4(12) . . ?
C79 C78 C83 120.0(14) . . ?
C79 C78 C77 127.4(15) . . ?
C83 C78 C77 112.6(14) . . ?
C78 C79 C80 118.0(15) . . ?
C81 C80 C79 120.9(16) . . ?
C80 C81 C82 122.7(15) . . ?
C83 C82 C81 116.7(15) . . ?
C82 C83 C78 121.7(15) . . ?
C82 C83 C70 124.8(15) . . ?
C78 C83 C70 113.4(13) . . ?
N2 C84 Au2 171.4(15) . . ?
C86 C85 C90 120.0 . . ?
C86 C85 Au2 122.3(11) . . ?
C90 C85 Au2 117.7(11) . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C86' C85' C90' 120.0 . . ?
C86' C85' Au2 120.4(19) . . ?
C90' C85' Au2 118.7(19) . . ?
C87' C86' C85' 120.0 . . ?
C88' C87' C86' 120.0 . . ?
C89' C88' C87' 120.0 . . ?
C88' C89' C90' 120.0 . . ?
C89' C90' C85' 120.0 . . ?
C92 C91 O2 108.2(16) . . ?
C91 C92 C93 108.5(18) . . ?
C92 C93 C94 107(2) . . ?
C95 C94 C93 111(2) . . ?
C94 C95 C96 118(2) . . ?
C97 C96 C95 113(2) . . ?
C96 C97 C98 110(2) . . ?
C99 C100 C101 115(4) . . ?
C102 C101 C100 112(4) . . ?
C101 C102 C103 114(4) . . ?
C104 C103 C102 104(3) . . ?
C107 C106 C105 112(3) . . ?
C106 C107 C107 116(3) . 3_666 ?

_refine_diff_density_max         1.312
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.149

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1BG
_database_code_depnum_ccdc_archive 'CCDC 2017581'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University, Instrumentation Center 
Taiwan
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 Au Cl3 N O'
_chemical_formula_weight         988.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8776(3)
_cell_length_b                   39.0337(7)
_cell_length_c                   9.4164(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.027(2)
_cell_angle_gamma                90
_cell_volume                     4253.34(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7427
_cell_measurement_theta_min      3.4200
_cell_measurement_theta_max      27.6280

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.686
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            19022
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9290
_reflns_number_gt                7248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+11.9784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9290
_refine_ls_number_parameters     524
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.31715(2) 0.46018(2) 1.55106(3) 0.04014(11) Uani 1 1 d . . . . .
O1 O 1.3309(3) 0.27159(10) 2.0463(4) 0.0305(9) Uani 1 1 d . . . . .
N1 N 1.3274(4) 0.39278(12) 1.7321(5) 0.0299(11) Uani 1 1 d . . . . .
C1 C 1.3301(5) 0.30161(14) 1.9695(6) 0.0264(12) Uani 1 1 d . . . . .
C2 C 1.2266(5) 0.31615(14) 1.8960(6) 0.0251(11) Uani 1 1 d . . . . .
C3 C 1.2256(5) 0.34679(14) 1.8175(6) 0.0263(12) Uani 1 1 d . . . . .
C4 C 1.3283(5) 0.36240(14) 1.8130(6) 0.0272(12) Uani 1 1 d . . . . .
C5 C 1.4339(5) 0.34843(14) 1.8861(6) 0.0266(12) Uani 1 1 d . . . . .
C6 C 1.4343(5) 0.31797(14) 1.9651(6) 0.0264(12) Uani 1 1 d . . . . .
C7 C 1.5559(5) 0.30613(15) 2.0397(6) 0.0277(12) Uani 1 1 d . . . . .
H7A H 1.556180 0.284515 2.096826 0.033 Uiso 1 1 calc R U . . .
C8 C 1.6196(5) 0.30268(15) 1.9169(6) 0.0282(12) Uani 1 1 d . . . . .
C9 C 1.6713(5) 0.27370(16) 1.8773(6) 0.0336(13) Uani 1 1 d . . . . .
H9A H 1.669673 0.252795 1.928466 0.040 Uiso 1 1 calc R U . . .
C10 C 1.7258(5) 0.27548(17) 1.7614(6) 0.0346(14) Uani 1 1 d . . . . .
H10A H 1.761172 0.255526 1.733467 0.042 Uiso 1 1 calc R U . . .
C11 C 1.7295(6) 0.30550(17) 1.6865(6) 0.0365(14) Uani 1 1 d . . . . .
H11A H 1.768678 0.306355 1.609114 0.044 Uiso 1 1 calc R U . . .
C12 C 1.6753(5) 0.33479(17) 1.7246(6) 0.0346(14) Uani 1 1 d . . . . .
H12A H 1.677026 0.355581 1.672721 0.042 Uiso 1 1 calc R U . . .
C13 C 1.6194(5) 0.33336(15) 1.8376(6) 0.0289(12) Uani 1 1 d . . . . .
C14 C 1.5547(5) 0.36254(14) 1.8920(6) 0.0280(12) Uani 1 1 d . . . . .
H14A H 1.554298 0.384218 1.835299 0.034 Uiso 1 1 calc R U . . .
C15 C 1.6092(5) 0.36663(15) 2.0532(6) 0.0287(12) Uani 1 1 d . . . . .
C16 C 1.6528(5) 0.39702(17) 2.1215(7) 0.0351(14) Uani 1 1 d . . . . .
H16A H 1.649336 0.417686 2.067451 0.042 Uiso 1 1 calc R U . . .
C17 C 1.7023(6) 0.39655(19) 2.2723(7) 0.0410(15) Uani 1 1 d . . . . .
H17A H 1.732332 0.417049 2.320770 0.049 Uiso 1 1 calc R U . . .
C18 C 1.7071(6) 0.36575(18) 2.3511(7) 0.0392(15) Uani 1 1 d . . . . .
H18A H 1.741924 0.365401 2.452327 0.047 Uiso 1 1 calc R U . . .
C19 C 1.6613(5) 0.33592(18) 2.2815(6) 0.0356(14) Uani 1 1 d . . . . .
H19A H 1.663484 0.315249 2.335304 0.043 Uiso 1 1 calc R U . . .
C20 C 1.6123(5) 0.33629(16) 2.1332(6) 0.0295(12) Uani 1 1 d . . . . .
C21 C 1.1021(5) 0.35841(15) 1.7435(6) 0.0274(12) Uani 1 1 d . . . . .
H21A H 1.100491 0.380215 1.687395 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0487(5) 0.32816(15) 1.6485(6) 0.0278(12) Uani 1 1 d . . . . .
C23 C 0.9962(5) 0.32938(16) 1.5013(6) 0.0325(13) Uani 1 1 d . . . . .
H23A H 0.993068 0.350207 1.448359 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9481(6) 0.29954(17) 1.4325(6) 0.0347(14) Uani 1 1 d . . . . .
H24A H 0.911595 0.300014 1.331789 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9530(5) 0.26890(16) 1.5102(6) 0.0313(13) Uani 1 1 d . . . . .
H25A H 0.920426 0.248638 1.461935 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0060(5) 0.26794(15) 1.6592(6) 0.0280(12) Uani 1 1 d . . . . .
H26A H 1.010860 0.247069 1.712177 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0511(5) 0.29785(15) 1.7278(6) 0.0278(12) Uani 1 1 d . . . . .
C28 C 1.1065(5) 0.30169(14) 1.8896(6) 0.0271(12) Uani 1 1 d . . . . .
H28A H 1.107383 0.279921 1.945761 0.032 Uiso 1 1 calc R U . . .
C29 C 1.0392(5) 0.33073(14) 1.9435(6) 0.0272(12) Uani 1 1 d . . . . .
C30 C 0.9823(5) 0.32867(15) 2.0564(6) 0.0304(13) Uani 1 1 d . . . . .
H30A H 0.983369 0.308017 2.110038 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9233(6) 0.35736(17) 2.0901(6) 0.0345(14) Uani 1 1 d . . . . .
H31A H 0.883853 0.356310 2.167252 0.041 Uiso 1 1 calc R U . . .
C32 C 0.9220(6) 0.38729(17) 2.0114(7) 0.0377(15) Uani 1 1 d . . . . .
H32A H 0.882205 0.406774 2.035660 0.045 Uiso 1 1 calc R U . . .
C33 C 0.9779(6) 0.38924(15) 1.8978(6) 0.0339(14) Uani 1 1 d . . . . .
H33A H 0.976039 0.409840 1.843623 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0368(5) 0.36078(15) 1.8636(6) 0.0286(12) Uani 1 1 d . . . . .
C35 C 1.3250(6) 0.41741(17) 1.6673(7) 0.0393(15) Uani 1 1 d . . . . .
C36 C 1.3071(6) 0.50375(17) 1.4318(7) 0.0383(15) Uani 1 1 d . . . . .
C37 C 1.2227(7) 0.50715(18) 1.2985(8) 0.0497(18) Uani 1 1 d . . . . .
H37A H 1.171708 0.488588 1.265619 0.060 Uiso 1 1 calc R U . . .
C38 C 1.2129(8) 0.53655(18) 1.2160(8) 0.052(2) Uani 1 1 d . . . . .
H38A H 1.159544 0.537618 1.124244 0.063 Uiso 1 1 calc R U . . .
C39 C 1.2823(6) 0.56490(18) 1.2683(8) 0.0474(18) Uani 1 1 d . . . . .
H39A H 1.273527 0.585737 1.214802 0.057 Uiso 1 1 calc R U . . .
C40 C 1.3631(7) 0.56233(19) 1.3973(8) 0.0489(18) Uani 1 1 d . . . . .
H40A H 1.411904 0.581274 1.431382 0.059 Uiso 1 1 calc R U . . .
C41 C 1.3743(7) 0.53236(18) 1.4786(8) 0.0465(17) Uani 1 1 d . . . . .
H41A H 1.429629 0.531428 1.568743 0.056 Uiso 1 1 calc R U . . .
C42 C 1.3448(7) 0.24137(17) 1.9602(8) 0.0473(18) Uani 1 1 d . . . . .
H42A H 1.413795 0.244126 1.918670 0.057 Uiso 1 1 calc R U . . .
H42B H 1.276359 0.238716 1.878675 0.057 Uiso 1 1 calc R U . . .
C43 C 1.3582(8) 0.21062(19) 2.0546(8) 0.055(2) Uani 1 1 d . . . . .
H43A H 1.284443 0.206206 2.083651 0.066 Uiso 1 1 calc R U . . .
H43B H 1.418033 0.215199 2.144311 0.066 Uiso 1 1 calc R U . . .
C44 C 1.3920(9) 0.1787(2) 1.9805(9) 0.065(2) Uani 1 1 d . . . . .
H44A H 1.458382 0.184834 1.938036 0.078 Uiso 1 1 calc R U . . .
H44B H 1.419731 0.161374 2.057046 0.078 Uiso 1 1 calc R U . . .
C45 C 1.3032(8) 0.1623(2) 1.8644(9) 0.062(2) Uani 1 1 d . . . . .
H45A H 1.278168 0.178537 1.782584 0.074 Uiso 1 1 calc R U . . .
H45B H 1.234865 0.156332 1.903237 0.074 Uiso 1 1 calc R U . . .
C46 C 1.3541(8) 0.1284(2) 1.8066(10) 0.059(2) Uani 1 1 d . . . . .
H46A H 1.420542 0.134777 1.764745 0.071 Uiso 1 1 calc R U . . .
H46B H 1.383195 0.112959 1.890318 0.071 Uiso 1 1 calc R U . . .
C47 C 1.2682(9) 0.1095(2) 1.6947(9) 0.068(2) Uani 1 1 d . . . . .
H47A H 1.239471 0.124887 1.610651 0.081 Uiso 1 1 calc R U . . .
H47B H 1.201565 0.103225 1.736320 0.081 Uiso 1 1 calc R U . . .
C48 C 1.3167(9) 0.0776(2) 1.6417(10) 0.066(2) Uani 1 1 d . . . . .
H48A H 1.386066 0.083733 1.605454 0.079 Uiso 1 1 calc R U . . .
H48B H 1.341212 0.061677 1.724765 0.079 Uiso 1 1 calc R U . . .
C49 C 1.2330(10) 0.0596(3) 1.5235(11) 0.081(3) Uani 1 1 d . . . . .
H49A H 1.269507 0.039158 1.493789 0.122 Uiso 1 1 calc R U . . .
H49B H 1.164781 0.052951 1.559148 0.122 Uiso 1 1 calc R U . . .
H49C H 1.209671 0.075024 1.439744 0.122 Uiso 1 1 calc R U . . .
C50 C 0.9512(16) 0.4694(4) 1.4227(12) 0.152(5) Uani 1 1 d D U . . .
Cl1 Cl 0.9014(4) 0.47581(12) 1.2389(4) 0.1341(14) Uani 1 1 d D U . . .
Cl2 Cl 0.9637(6) 0.43454(16) 1.5140(7) 0.084(3) Uani 0.474(11) 1 d . U P A 1
Cl2' Cl 1.0064(5) 0.42927(17) 1.4086(11) 0.112(3) Uani 0.526(11) 1 d D U P A 2
C51 C 0.4677(7) 0.52007(19) 0.1049(8) 0.0513(18) Uani 1 1 d D U . . .
Cl3 Cl 0.5811(7) 0.49023(17) 0.1130(7) 0.221(3) Uani 1 1 d D U . . .


_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 C35 1.987(7) . ?
Au1 C36 2.027(6) . ?
O1 C1 1.376(6) . ?
O1 C42 1.461(8) . ?
N1 C35 1.136(8) . ?
N1 C4 1.408(7) . ?
C1 C2 1.388(8) . ?
C1 C6 1.402(8) . ?
C2 C3 1.405(7) . ?
C2 C28 1.523(8) . ?
C3 C4 1.372(8) . ?
C3 C21 1.544(8) . ?
C4 C5 1.399(8) . ?
C5 C6 1.402(7) . ?
C5 C14 1.526(8) . ?
C6 C7 1.528(7) . ?
C7 C8 1.524(8) . ?
C7 C20 1.531(8) . ?
C8 C9 1.378(8) . ?
C8 C13 1.411(8) . ?
C9 C10 1.390(9) . ?
C10 C11 1.373(9) . ?
C11 C12 1.398(9) . ?
C12 C13 1.376(9) . ?
C13 C14 1.526(8) . ?
C14 C15 1.518(8) . ?
C15 C16 1.393(8) . ?
C15 C20 1.400(8) . ?
C16 C17 1.409(9) . ?
C17 C18 1.407(10) . ?
C18 C19 1.386(9) . ?
C19 C20 1.386(8) . ?
C21 C34 1.512(8) . ?
C21 C22 1.530(8) . ?
C22 C23 1.387(8) . ?
C22 C27 1.396(8) . ?
C23 C24 1.391(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.404(8) . ?
C26 C27 1.382(8) . ?
C27 C28 1.524(7) . ?
C28 C29 1.538(8) . ?
C29 C30 1.384(8) . ?
C29 C34 1.390(8) . ?
C30 C31 1.395(8) . ?
C31 C32 1.382(9) . ?
C32 C33 1.382(9) . ?
C33 C34 1.388(8) . ?
C36 C41 1.386(10) . ?
C36 C37 1.425(10) . ?
C37 C38 1.376(9) . ?
C38 C39 1.402(10) . ?
C39 C40 1.371(10) . ?
C40 C41 1.388(10) . ?
C42 C43 1.481(9) . ?
C43 C44 1.524(11) . ?
C44 C45 1.484(12) . ?
C45 C46 1.601(11) . ?
C46 C47 1.487(12) . ?
C47 C48 1.505(12) . ?
C48 C49 1.489(14) . ?
C50 Cl2 1.600(15) . ?
C50 Cl2' 1.715(14) . ?
C50 Cl1 1.716(10) . ?
C51 Cl3 1.769(10) . ?
C51 Cl3 2.042(9) 3_665 ?

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
C35 Au1 C36 179.3(3) . . ?
C1 O1 C42 112.6(4) . . ?
C35 N1 C4 178.9(7) . . ?
O1 C1 C2 120.7(5) . . ?
O1 C1 C6 120.1(5) . . ?
C2 C1 C6 119.2(5) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 C28 125.8(5) . . ?
C3 C2 C28 113.5(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C21 128.1(5) . . ?
C2 C3 C21 112.4(5) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 N1 119.5(5) . . ?
C5 C4 N1 119.4(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 C14 127.5(5) . . ?
C6 C5 C14 113.3(5) . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C7 113.0(5) . . ?
C1 C6 C7 126.7(5) . . ?
C8 C7 C6 104.9(4) . . ?
C8 C7 C20 106.1(5) . . ?
C6 C7 C20 106.1(5) . . ?
C9 C8 C13 120.1(5) . . ?
C9 C8 C7 127.3(5) . . ?
C13 C8 C7 112.6(5) . . ?
C8 C9 C10 119.1(6) . . ?
C11 C10 C9 121.3(6) . . ?
C10 C11 C12 119.8(6) . . ?
C13 C12 C11 119.7(6) . . ?
C12 C13 C8 120.0(6) . . ?
C12 C13 C14 126.6(5) . . ?
C8 C13 C14 113.4(5) . . ?
C15 C14 C5 105.1(4) . . ?
C15 C14 C13 106.3(5) . . ?
C5 C14 C13 105.0(5) . . ?
C16 C15 C20 120.7(5) . . ?
C16 C15 C14 125.6(5) . . ?
C20 C15 C14 113.7(5) . . ?
C15 C16 C17 118.8(6) . . ?
C18 C17 C16 120.0(6) . . ?
C19 C18 C17 120.2(6) . . ?
C18 C19 C20 119.9(6) . . ?
C19 C20 C15 120.3(6) . . ?
C19 C20 C7 127.0(5) . . ?
C15 C20 C7 112.7(5) . . ?
C34 C21 C22 105.7(5) . . ?
C34 C21 C3 106.1(4) . . ?
C22 C21 C3 105.3(5) . . ?
C23 C22 C27 120.9(5) . . ?
C23 C22 C21 126.3(5) . . ?
C27 C22 C21 112.6(5) . . ?
C22 C23 C24 118.8(6) . . ?
C23 C24 C25 120.6(5) . . ?
C24 C25 C26 120.2(5) . . ?
C27 C26 C25 118.9(5) . . ?
C26 C27 C22 120.5(5) . . ?
C26 C27 C28 125.8(5) . . ?
C22 C27 C28 113.8(5) . . ?
C2 C28 C27 105.4(4) . . ?
C2 C28 C29 105.4(4) . . ?
C27 C28 C29 105.3(4) . . ?
C30 C29 C34 120.7(5) . . ?
C30 C29 C28 126.2(5) . . ?
C34 C29 C28 113.1(5) . . ?
C29 C30 C31 119.0(5) . . ?
C32 C31 C30 120.1(6) . . ?
C31 C32 C33 120.8(6) . . ?
C32 C33 C34 119.3(6) . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 C21 126.3(5) . . ?
C29 C34 C21 113.7(5) . . ?
N1 C35 Au1 178.7(6) . . ?
C41 C36 C37 116.5(6) . . ?
C41 C36 Au1 122.8(5) . . ?
C37 C36 Au1 120.5(5) . . ?
C38 C37 C36 121.9(7) . . ?
C37 C38 C39 119.5(7) . . ?
C40 C39 C38 119.5(6) . . ?
C39 C40 C41 120.8(7) . . ?
C36 C41 C40 121.8(7) . . ?
O1 C42 C43 109.4(6) . . ?
C42 C43 C44 113.0(6) . . ?
C45 C44 C43 118.3(8) . . ?
C44 C45 C46 110.3(8) . . ?
C47 C46 C45 113.5(7) . . ?
C46 C47 C48 113.1(8) . . ?
C49 C48 C47 113.4(9) . . ?
Cl2 C50 Cl1 129.4(10) . . ?
Cl2' C50 Cl1 96.1(8) . . ?
Cl3 C51 Cl3 87.4(5) . 3_665 ?
C51 Cl3 C51 92.6(5) . 3_665 ?

_refine_diff_density_max         1.737
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.136

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1G
_database_code_depnum_ccdc_archive 'CCDC 2017582'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University, Instrumentation Center 
Taiwan
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H84 Au2 N2 O2'
_chemical_formula_weight         1715.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8805(5)
_cell_length_b                   33.876(3)
_cell_length_c                   9.5447(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.559(5)
_cell_angle_gamma                90
_cell_volume                     3700.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1718
_cell_measurement_theta_min      3.8440
_cell_measurement_theta_max      68.8180

_exptl_crystal_description       column
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    7.762
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            13291
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.862
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6717
_reflns_number_gt                3404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6717
_refine_ls_number_parameters     469
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.1048
_refine_ls_wR_factor_ref         0.2985
_refine_ls_wR_factor_gt          0.2536
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58597(7) 0.47218(3) 0.95099(8) 0.0587(3) Uani 1 1 d . U . . .
O1 O 0.3995(9) 0.2743(4) 0.4199(11) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.4248(11) 0.4147(5) 0.7315(14) 0.049(3) Uani 1 1 d . U . . .
C1 C 0.4141(13) 0.3796(6) 0.6484(17) 0.045(5) Uani 1 1 d . . . . .
C2 C 0.3093(14) 0.3626(7) 0.5818(16) 0.050(5) Uani 1 1 d . . . . .
C3 C 0.3046(14) 0.3289(6) 0.5068(18) 0.047(5) Uani 1 1 d . . . . .
C4 C 0.4045(13) 0.3093(6) 0.4970(17) 0.041(4) Uani 1 1 d . . . . .
C5 C 0.5111(14) 0.3261(6) 0.5652(17) 0.043(4) Uani 1 1 d . . . . .
C6 C 0.5165(13) 0.3607(6) 0.6435(16) 0.044(5) Uani 1 1 d . . . . .
C7 C 0.6431(13) 0.3748(6) 0.7141(16) 0.045(5) Uani 1 1 d . . . . .
H7A H 0.646577 0.399696 0.771631 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7072(13) 0.3781(7) 0.5948(16) 0.051(6) Uani 1 1 d . . . . .
C9 C 0.7628(14) 0.4092(7) 0.5614(19) 0.054(5) Uani 1 1 d . . . . .
H9A H 0.764137 0.433538 0.611452 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8182(15) 0.4055(6) 0.4529(19) 0.053(5) Uani 1 1 d . . . . .
H10A H 0.861985 0.427116 0.431838 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8117(13) 0.3718(6) 0.3756(19) 0.049(5) Uani 1 1 d . . . . .
H11A H 0.847002 0.370535 0.297433 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7547(16) 0.3394(7) 0.4087(19) 0.059(6) Uani 1 1 d . . . . .
H12A H 0.752346 0.315371 0.356471 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7007(13) 0.3424(7) 0.5196(16) 0.050(5) Uani 1 1 d . . . . .
C14 C 0.6335(12) 0.3088(6) 0.5702(15) 0.037(4) Uani 1 1 d . . . . .
H14A H 0.630694 0.283666 0.514250 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6936(14) 0.3047(6) 0.7349(17) 0.047(5) Uani 1 1 d . . . . .
C16 C 0.7356(13) 0.2703(6) 0.7987(16) 0.041(4) Uani 1 1 d . . . . .
H16A H 0.728260 0.246587 0.743853 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7922(14) 0.2705(7) 0.9533(19) 0.055(6) Uani 1 1 d . . . . .
H17A H 0.825292 0.247227 1.003315 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7957(15) 0.3058(8) 1.024(2) 0.065(7) Uani 1 1 d . . . . .
H18A H 0.832797 0.306463 1.124951 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7488(14) 0.3407(7) 0.9568(19) 0.052(5) Uani 1 1 d . . . . .
H19A H 0.752956 0.364492 1.010748 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6950(13) 0.3397(7) 0.8065(18) 0.050(5) Uani 1 1 d . . . . .
C21 C 0.1873(13) 0.3799(6) 0.5783(18) 0.048(5) Uani 1 1 d . . . . .
H21A H 0.190758 0.405208 0.633277 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1232(13) 0.3471(7) 0.6320(18) 0.050(5) Uani 1 1 d . . . . .
C23 C 0.0756(12) 0.3484(6) 0.7456(17) 0.047(5) Uani 1 1 d . . . . .
H23A H 0.079037 0.372132 0.799720 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0207(14) 0.3147(8) 0.784(2) 0.065(7) Uani 1 1 d . . . . .
H24A H -0.015597 0.315930 0.861269 0.078 Uiso 1 1 calc R U . . .
C25 C 0.0201(14) 0.2793(7) 0.7074(18) 0.053(5) Uani 1 1 d . . . . .
H25A H -0.014028 0.256339 0.736099 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0667(12) 0.2773(7) 0.5952(17) 0.049(5) Uani 1 1 d . . . . .
H26A H 0.065175 0.253184 0.543716 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1186(15) 0.3114(6) 0.5535(18) 0.050(5) Uani 1 1 d . . . . .
C28 C 0.1779(15) 0.3136(7) 0.4299(16) 0.052(5) Uani 1 1 d . . . . .
H28A H 0.175562 0.288482 0.374380 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1198(12) 0.3495(6) 0.3358(16) 0.041(4) Uani 1 1 d . . . . .
C30 C 0.0705(13) 0.3490(7) 0.1861(18) 0.051(5) Uani 1 1 d . . . . .
H30A H 0.069613 0.325452 0.131459 0.061 Uiso 1 1 calc R U . . .
C31 C 0.0226(14) 0.3836(7) 0.1188(18) 0.049(5) Uani 1 1 d . . . . .
H31A H -0.011715 0.383282 0.016707 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0223(13) 0.4167(7) 0.1882(18) 0.051(5) Uani 1 1 d . . . . .
H32A H -0.012065 0.439724 0.137357 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0753(14) 0.4182(6) 0.3449(19) 0.047(4) Uani 1 1 d . . . . .
H33A H 0.077125 0.441830 0.398808 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1229(13) 0.3834(6) 0.4111(17) 0.043(5) Uani 1 1 d . . . . .
C35 C 0.4692(15) 0.4382(7) 0.809(2) 0.059(4) Uani 1 1 d . U . . .
C36 C 0.7301(15) 0.4974(7) 1.094(2) 0.058(6) Uani 1 1 d . . . . .
C37 C 0.8193(17) 0.5136(8) 1.039(2) 0.074(7) Uani 1 1 d . . . . .
H37A H 0.812081 0.513712 0.937839 0.089 Uiso 1 1 calc R U . . .
C38 C 0.9178(18) 0.5294(7) 1.136(2) 0.071(6) Uani 1 1 d . . . . .
H38A H 0.975184 0.542721 1.101310 0.085 Uiso 1 1 calc R U . . .
C39 C 0.9314(18) 0.5252(6) 1.287(2) 0.062(5) Uani 1 1 d . . . . .
H39A H 1.000685 0.534394 1.354280 0.074 Uiso 1 1 calc R U . . .
C40 C 0.8453(15) 0.5081(7) 1.336(2) 0.060(6) Uani 1 1 d . . . . .
H40A H 0.854025 0.505314 1.437501 0.072 Uiso 1 1 calc R U . . .
C41 C 0.7489(17) 0.4954(7) 1.2406(19) 0.063(6) Uani 1 1 d . . . . .
H41A H 0.689339 0.484132 1.277348 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4088(17) 0.2402(7) 0.5164(17) 0.059(6) Uani 1 1 d . . . . .
H42A H 0.336808 0.237399 0.548979 0.071 Uiso 1 1 calc R U . . .
H42B H 0.475979 0.243406 0.603185 0.071 Uiso 1 1 calc R U . . .
C43 C 0.426(2) 0.2031(7) 0.428(2) 0.074(7) Uani 1 1 d . . . . .
H43A H 0.349669 0.195082 0.364009 0.089 Uiso 1 1 calc R U . . .
H43B H 0.476867 0.210501 0.364506 0.089 Uiso 1 1 calc R U . . .
C44 C 0.4801(18) 0.1685(9) 0.519(2) 0.086(9) Uani 1 1 d . . . . .
H44A H 0.552826 0.177151 0.590299 0.104 Uiso 1 1 calc R U . . .
H44B H 0.501481 0.148336 0.455598 0.104 Uiso 1 1 calc R U . . .
C45 C 0.3985(17) 0.1495(8) 0.602(2) 0.078(8) Uani 1 1 d . . . . .
H45A H 0.383655 0.168630 0.673090 0.093 Uiso 1 1 calc R U . . .
H45B H 0.322659 0.143087 0.532000 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4511(19) 0.1120(6) 0.681(2) 0.064(6) Uani 1 1 d . U . . .
H46A H 0.479103 0.095376 0.611924 0.077 Uiso 1 1 calc R U . . .
H46B H 0.520287 0.119553 0.760248 0.077 Uiso 1 1 calc R U . . .
C47 C 0.3747(18) 0.0879(8) 0.744(2) 0.074(6) Uani 1 1 d . U . . .
H47A H 0.308785 0.078355 0.663643 0.089 Uiso 1 1 calc R U . . .
H47B H 0.341662 0.104910 0.807043 0.089 Uiso 1 1 calc R U . . .
C48 C 0.4326(19) 0.0524(7) 0.832(2) 0.068(6) Uani 1 1 d . . . . .
H48A H 0.464783 0.034960 0.768912 0.082 Uiso 1 1 calc R U . . .
H48B H 0.498795 0.061660 0.912259 0.082 Uiso 1 1 calc R U . . .
C49 C 0.3533(18) 0.0294(8) 0.893(3) 0.080(7) Uani 1 1 d . . . . .
H49A H 0.395643 0.007126 0.948683 0.120 Uiso 1 1 calc R U . . .
H49B H 0.322561 0.046261 0.958043 0.120 Uiso 1 1 calc R U . . .
H49C H 0.288520 0.019539 0.814575 0.120 Uiso 1 1 calc R U . . .


_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 C35 2.02(2) . ?
Au1 C36 2.07(2) . ?
Au1 Au1 3.1024(17) 3_667 ?
O1 C4 1.39(2) . ?
O1 C42 1.46(2) . ?
N1 C35 1.12(2) . ?
N1 C1 1.42(2) . ?
C1 C2 1.37(2) . ?
C1 C6 1.39(2) . ?
C2 C3 1.34(3) . ?
C2 C21 1.56(2) . ?
C3 C4 1.38(2) . ?
C3 C28 1.57(2) . ?
C4 C5 1.38(2) . ?
C5 C6 1.38(2) . ?
C5 C14 1.56(2) . ?
C6 C7 1.55(2) . ?
C7 C20 1.51(3) . ?
C7 C8 1.53(2) . ?
C8 C9 1.33(3) . ?
C8 C13 1.40(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.35(3) . ?
C11 C12 1.37(3) . ?
C12 C13 1.38(2) . ?
C13 C14 1.54(3) . ?
C14 C15 1.55(2) . ?
C15 C16 1.35(3) . ?
C15 C20 1.37(3) . ?
C16 C17 1.45(2) . ?
C17 C18 1.37(3) . ?
C18 C19 1.39(3) . ?
C19 C20 1.41(2) . ?
C21 C22 1.51(3) . ?
C21 C34 1.58(2) . ?
C22 C23 1.35(2) . ?
C22 C27 1.41(3) . ?
C23 C24 1.41(3) . ?
C24 C25 1.40(3) . ?
C25 C26 1.33(2) . ?
C26 C27 1.42(3) . ?
C27 C28 1.53(2) . ?
C28 C29 1.56(3) . ?
C29 C34 1.35(2) . ?
C29 C30 1.39(2) . ?
C30 C31 1.39(3) . ?
C31 C32 1.30(3) . ?
C32 C33 1.46(2) . ?
C33 C34 1.38(3) . ?
C36 C41 1.36(2) . ?
C36 C37 1.41(3) . ?
C37 C38 1.39(3) . ?
C38 C39 1.41(3) . ?
C39 C40 1.36(3) . ?
C40 C41 1.33(2) . ?
C42 C43 1.56(3) . ?
C43 C44 1.50(3) . ?
C44 C45 1.55(3) . ?
C45 C46 1.52(3) . ?
C46 C47 1.46(3) . ?
C47 C48 1.52(3) . ?
C48 C49 1.46(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 Au1 C36 167.8(8) . . ?
C35 Au1 Au1 99.1(5) . 3_667 ?
C36 Au1 Au1 92.6(6) . 3_667 ?
C4 O1 C42 110.8(12) . . ?
C35 N1 C1 157.6(17) . . ?
C2 C1 C6 119.1(18) . . ?
C2 C1 N1 123.4(16) . . ?
C6 C1 N1 117.4(14) . . ?
C3 C2 C1 120.8(17) . . ?
C3 C2 C21 113.9(16) . . ?
C1 C2 C21 125.3(18) . . ?
C2 C3 C4 122.0(16) . . ?
C2 C3 C28 115.2(16) . . ?
C4 C3 C28 122.7(18) . . ?
C5 C4 C3 117.7(17) . . ?
C5 C4 O1 120.3(15) . . ?
C3 C4 O1 122.0(15) . . ?
C4 C5 C6 120.5(15) . . ?
C4 C5 C14 126.2(17) . . ?
C6 C5 C14 113.2(15) . . ?
C5 C6 C1 119.8(15) . . ?
C5 C6 C7 113.4(15) . . ?
C1 C6 C7 126.8(17) . . ?
C20 C7 C8 106.4(14) . . ?
C20 C7 C6 101.9(15) . . ?
C8 C7 C6 108.4(12) . . ?
C9 C8 C13 121.8(16) . . ?
C9 C8 C7 127.7(19) . . ?
C13 C8 C7 110.5(18) . . ?
C8 C9 C10 119(2) . . ?
C11 C10 C9 121.3(19) . . ?
C10 C11 C12 120.7(18) . . ?
C11 C12 C13 118(2) . . ?
C12 C13 C8 119(2) . . ?
C12 C13 C14 124.9(19) . . ?
C8 C13 C14 116.1(14) . . ?
C13 C14 C15 104.3(13) . . ?
C13 C14 C5 105.7(14) . . ?
C15 C14 C5 103.8(12) . . ?
C16 C15 C20 124.8(16) . . ?
C16 C15 C14 123.4(17) . . ?
C20 C15 C14 111.8(17) . . ?
C15 C16 C17 118.1(19) . . ?
C18 C17 C16 117(2) . . ?
C17 C18 C19 124.4(18) . . ?
C18 C19 C20 118(2) . . ?
C15 C20 C19 118(2) . . ?
C15 C20 C7 116.3(15) . . ?
C19 C20 C7 125.3(19) . . ?
C22 C21 C2 105.4(16) . . ?
C22 C21 C34 104.2(14) . . ?
C2 C21 C34 104.3(13) . . ?
C23 C22 C27 119(2) . . ?
C23 C22 C21 127(2) . . ?
C27 C22 C21 113.6(15) . . ?
C22 C23 C24 120(2) . . ?
C25 C24 C23 119.6(18) . . ?
C26 C25 C24 121(2) . . ?
C25 C26 C27 119(2) . . ?
C22 C27 C26 120.4(16) . . ?
C22 C27 C28 114.0(18) . . ?
C26 C27 C28 125.6(18) . . ?
C27 C28 C29 105.0(15) . . ?
C27 C28 C3 103.7(13) . . ?
C29 C28 C3 103.5(16) . . ?
C34 C29 C30 120.0(18) . . ?
C34 C29 C28 114.4(14) . . ?
C30 C29 C28 125.6(18) . . ?
C31 C30 C29 118(2) . . ?
C32 C31 C30 123.4(18) . . ?
C31 C32 C33 119.4(19) . . ?
C34 C33 C32 116.8(18) . . ?
C29 C34 C33 122.1(16) . . ?
C29 C34 C21 114.2(17) . . ?
C33 C34 C21 123.6(17) . . ?
N1 C35 Au1 165.2(17) . . ?
C41 C36 C37 117.9(19) . . ?
C41 C36 Au1 122.5(16) . . ?
C37 C36 Au1 119.2(14) . . ?
C38 C37 C36 119.1(18) . . ?
C37 C38 C39 119(2) . . ?
C40 C39 C38 120.1(19) . . ?
C41 C40 C39 119.3(19) . . ?
C40 C41 C36 124(2) . . ?
O1 C42 C43 107.1(14) . . ?
C44 C43 C42 114.4(18) . . ?
C43 C44 C45 113.3(19) . . ?
C46 C45 C44 111.8(18) . . ?
C47 C46 C45 116.8(19) . . ?
C46 C47 C48 115.5(18) . . ?
C49 C48 C47 113(2) . . ?

_refine_diff_density_max         2.814
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.185

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1C
_database_code_depnum_ccdc_archive 'CCDC 2017580'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University, Instrumentation Center 
Taiwan
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H92 Au2 Cl8 N2 O2'
_chemical_formula_weight         2055.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3831(4)
_cell_length_b                   23.2901(4)
_cell_length_c                   24.8211(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.617(2)
_cell_angle_gamma                90
_cell_volume                     8740.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12278
_cell_measurement_theta_min      2.9140
_cell_measurement_theta_max      28.2270

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            40747
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19587
_reflns_number_gt                14329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19587
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2672
_refine_ls_wR_factor_gt          0.2523
_refine_ls_goodness_of_fit_ref   1.566
_refine_ls_restrained_S_all      1.565
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.006

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.31910(3) 0.79427(2) 0.54032(2) 0.02360(15) Uani 1 1 d . . . . .
O1 O 0.8760(6) 0.7249(4) 0.6453(4) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.5222(7) 0.7615(4) 0.5635(4) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.6108(8) 0.7525(4) 0.5793(5) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.6432(8) 0.6956(5) 0.5827(5) 0.024(3) Uani 1 1 d . . . . .
C3 C 0.7336(8) 0.6869(5) 0.6038(5) 0.026(3) Uani 1 1 d . . . . .
C4 C 0.7898(9) 0.7335(5) 0.6221(5) 0.027(3) Uani 1 1 d . . . . .
C5 C 0.7572(7) 0.7891(5) 0.6170(5) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.6665(8) 0.7999(5) 0.5950(5) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.6418(8) 0.8619(5) 0.5953(5) 0.023(3) Uani 1 1 d . . . . .
H7A H 0.577840 0.868692 0.579993 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7027(8) 0.8935(5) 0.5637(5) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.6793(9) 0.9277(5) 0.5184(5) 0.029(3) Uani 1 1 d . . . . .
H9A H 0.618756 0.932330 0.502307 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7450(9) 0.9560(5) 0.4959(6) 0.034(3) Uani 1 1 d . . . . .
H10A H 0.729077 0.980003 0.464685 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8355(9) 0.9483(6) 0.5200(6) 0.033(3) Uani 1 1 d . U . . .
H11A H 0.880793 0.968341 0.506456 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8558(8) 0.9107(5) 0.5639(6) 0.028(2) Uani 1 1 d . U . . .
H12A H 0.916341 0.903308 0.578227 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7937(9) 0.8838(5) 0.5876(6) 0.030(2) Uani 1 1 d . U . . .
C14 C 0.8054(9) 0.8448(5) 0.6353(6) 0.031(3) Uani 1 1 d . . . . .
H14A H 0.869151 0.838278 0.651363 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7552(9) 0.8712(5) 0.6761(5) 0.025(3) Uani 1 1 d . . . . .
C16 C 0.7898(11) 0.8870(5) 0.7314(6) 0.040(4) Uani 1 1 d . . . . .
H16A H 0.850777 0.881996 0.746268 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7326(11) 0.9098(6) 0.7631(6) 0.039(3) Uani 1 1 d . . . . .
H17A H 0.754271 0.920062 0.800207 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6436(10) 0.9177(6) 0.7407(6) 0.039(3) Uani 1 1 d . . . . .
H18A H 0.605767 0.933411 0.763152 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6077(9) 0.9034(5) 0.6863(5) 0.029(3) Uani 1 1 d . . . . .
H19A H 0.546773 0.908930 0.671470 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6672(8) 0.8802(5) 0.6547(6) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.5930(8) 0.6410(4) 0.5686(5) 0.022(3) Uani 1 1 d . . . . .
H21A H 0.528838 0.647764 0.553859 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6385(9) 0.6093(5) 0.5290(5) 0.027(3) Uani 1 1 d . . . . .
C23 C 0.6006(10) 0.5878(6) 0.4788(5) 0.033(3) Uani 1 1 d . . . . .
H23A H 0.539143 0.592926 0.465436 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6524(9) 0.5583(5) 0.4474(5) 0.029(3) Uani 1 1 d . . . . .
H24A H 0.626470 0.544384 0.412075 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7442(12) 0.5488(6) 0.4681(6) 0.047(4) Uani 1 1 d . . . . .
H25A H 0.779301 0.527795 0.447207 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7813(9) 0.5705(4) 0.5188(6) 0.029(3) Uani 1 1 d . . . . .
H26A H 0.842559 0.565409 0.532885 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7290(9) 0.5995(5) 0.5486(5) 0.029(3) Uani 1 1 d . . . . .
C28 C 0.7585(8) 0.6233(5) 0.6073(5) 0.026(3) Uani 1 1 d . . . . .
H28A H 0.822693 0.616786 0.621990 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6989(10) 0.5967(5) 0.6428(6) 0.031(3) Uani 1 1 d . . . . .
C30 C 0.7237(10) 0.5646(5) 0.6897(6) 0.036(3) Uani 1 1 d . . . . .
H30A H 0.784477 0.558823 0.704701 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6569(10) 0.5402(5) 0.7151(5) 0.033(3) Uani 1 1 d . . . . .
H31A H 0.672907 0.518214 0.747686 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5690(9) 0.5482(5) 0.6928(5) 0.029(3) Uani 1 1 d . . . . .
H32A H 0.525059 0.530842 0.709708 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5431(9) 0.5816(5) 0.6456(5) 0.028(3) Uani 1 1 d . . . . .
H33A H 0.482336 0.587853 0.630774 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6083(8) 0.6048(5) 0.6214(5) 0.024(3) Uani 1 1 d . . . . .
C35 C 0.4441(8) 0.7722(5) 0.5554(5) 0.024(3) Uani 1 1 d . . . . .
C36 C 0.1889(8) 0.8199(6) 0.5222(5) 0.030(3) Uani 1 1 d . . . . .
C37 C 0.1223(10) 0.7854(7) 0.5374(6) 0.042(4) Uani 1 1 d . . . . .
H37A H 0.137376 0.751186 0.557796 0.050 Uiso 1 1 calc R U . . .
C38 C 0.0316(9) 0.8023(7) 0.5219(6) 0.038(4) Uani 1 1 d . . . . .
H38A H -0.013929 0.779712 0.532270 0.046 Uiso 1 1 calc R U . . .
C39 C 0.0115(10) 0.8509(6) 0.4922(7) 0.042(4) Uani 1 1 d . . . . .
H39A H -0.048623 0.861997 0.481425 0.050 Uiso 1 1 calc R U . . .
C40 C 0.0748(10) 0.8832(6) 0.4778(6) 0.041(4) Uani 1 1 d . . . . .
H40A H 0.059299 0.917145 0.457023 0.049 Uiso 1 1 calc R U . . .
C41 C 0.1639(10) 0.8680(6) 0.4931(6) 0.037(3) Uani 1 1 d . . . . .
H41A H 0.207879 0.892004 0.482639 0.045 Uiso 1 1 calc R U . . .
C42 C 0.8872(10) 0.7117(7) 0.7039(6) 0.039(4) Uani 1 1 d . . . . .
H42A H 0.852963 0.676925 0.709323 0.047 Uiso 1 1 calc R U . . .
H42B H 0.864835 0.744032 0.723388 0.047 Uiso 1 1 calc R U . . .
C43 C 0.9835(10) 0.7021(6) 0.7265(6) 0.041(4) Uani 1 1 d . . . . .
H43A H 1.015770 0.738411 0.723673 0.050 Uiso 1 1 calc R U . . .
H43B H 0.990128 0.692476 0.765891 0.050 Uiso 1 1 calc R U . . .
C44 C 1.0252(10) 0.6566(7) 0.6993(7) 0.049(4) Uani 1 1 d . . . . .
H44A H 1.016253 0.664959 0.659565 0.059 Uiso 1 1 calc R U . . .
H44B H 0.995646 0.619670 0.703988 0.059 Uiso 1 1 calc R U . . .
C45 C 1.1271(10) 0.6502(7) 0.7222(7) 0.048(4) Uani 1 1 d . . . . .
H45A H 1.154026 0.627128 0.695994 0.057 Uiso 1 1 calc R U . . .
H45B H 1.154789 0.688726 0.724546 0.057 Uiso 1 1 calc R U . . .
C46 C 1.1474(8) 0.6221(6) 0.7778(6) 0.037(3) Uani 1 1 d . . . . .
H46A H 1.211778 0.625342 0.791802 0.044 Uiso 1 1 calc R U . . .
H46B H 1.116872 0.643970 0.802994 0.044 Uiso 1 1 calc R U . . .
C47 C 1.1226(12) 0.5623(7) 0.7798(8) 0.059(5) Uani 1 1 d . . . . .
H47A H 1.151222 0.539964 0.753942 0.071 Uiso 1 1 calc R U . . .
H47B H 1.057745 0.558597 0.768053 0.071 Uiso 1 1 calc R U . . .
C48 C 1.1507(14) 0.5366(10) 0.8393(9) 0.094(8) Uani 1 1 d . . . . .
H48A H 1.130664 0.562955 0.865827 0.112 Uiso 1 1 calc R U . . .
H48B H 1.119977 0.499447 0.841073 0.112 Uiso 1 1 calc R U . . .
C49 C 1.2469(10) 0.5274(6) 0.8560(7) 0.048(4) Uani 1 1 d . . . . .
H49A H 1.259572 0.511427 0.893140 0.072 Uiso 1 1 calc R U . . .
H49B H 1.267173 0.500478 0.830526 0.072 Uiso 1 1 calc R U . . .
H49C H 1.277872 0.564060 0.855309 0.072 Uiso 1 1 calc R U . . .
Au2 Au 0.40355(3) 0.89800(2) 0.49280(2) 0.02081(14) Uani 1 1 d . . . . .
O2 O 0.2685(6) 0.6639(3) 0.2184(3) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.3579(6) 0.8241(4) 0.3857(4) 0.021(2) Uani 1 1 d . . . . .
C50 C 0.3328(8) 0.7858(4) 0.3423(5) 0.021(2) Uani 1 1 d . . . . .
C51 C 0.3622(9) 0.7929(5) 0.2928(5) 0.024(3) Uani 1 1 d . . . . .
C52 C 0.3394(8) 0.7523(5) 0.2513(5) 0.023(3) Uani 1 1 d . . . . .
C53 C 0.2873(8) 0.7046(5) 0.2589(5) 0.023(3) Uani 1 1 d . . . . .
C54 C 0.2611(7) 0.6977(5) 0.3085(5) 0.021(2) Uani 1 1 d . . . . .
C55 C 0.2803(8) 0.7385(4) 0.3493(5) 0.020(2) Uani 1 1 d . . . . .
C56 C 0.2417(8) 0.7254(5) 0.4009(5) 0.023(3) Uani 1 1 d . . . . .
H56A H 0.256304 0.754960 0.430436 0.027 Uiso 1 1 calc R U . . .
C57 C 0.2749(8) 0.6658(5) 0.4183(5) 0.025(3) Uani 1 1 d . . . . .
C58 C 0.3218(9) 0.6504(5) 0.4708(5) 0.028(3) Uani 1 1 d . . . . .
H58A H 0.334134 0.678162 0.499246 0.033 Uiso 1 1 calc R U . . .
C59 C 0.3498(9) 0.5935(5) 0.4800(5) 0.031(3) Uani 1 1 d . . . . .
H59A H 0.382572 0.582901 0.514901 0.037 Uiso 1 1 calc R U . . .
C60 C 0.3308(8) 0.5527(5) 0.4397(5) 0.029(3) Uani 1 1 d . . . . .
H60A H 0.349988 0.514145 0.446550 0.035 Uiso 1 1 calc R U . . .
C61 C 0.2821(9) 0.5688(5) 0.3874(6) 0.029(3) Uani 1 1 d . . . . .
H61A H 0.267117 0.540887 0.359232 0.035 Uiso 1 1 calc R U . . .
C62 C 0.2568(8) 0.6252(5) 0.3780(5) 0.024(3) Uani 1 1 d . . . . .
C63 C 0.2037(9) 0.6484(5) 0.3241(5) 0.025(3) Uani 1 1 d . . . . .
H63A H 0.189506 0.618450 0.294917 0.030 Uiso 1 1 calc R U . . .
C64 C 0.1230(8) 0.6772(5) 0.3378(5) 0.022(3) Uani 1 1 d . . . . .
C65 C 0.0335(8) 0.6646(5) 0.3155(5) 0.026(3) Uani 1 1 d . . . . .
H65A H 0.018617 0.635748 0.288359 0.031 Uiso 1 1 calc R U . . .
C66 C -0.0307(9) 0.6951(6) 0.3341(6) 0.035(3) Uani 1 1 d . . . . .
H66A H -0.091078 0.686505 0.320387 0.042 Uiso 1 1 calc R U . . .
C67 C -0.0099(9) 0.7374(6) 0.3720(6) 0.037(3) Uani 1 1 d . . . . .
H67A H -0.056434 0.758749 0.382768 0.045 Uiso 1 1 calc R U . . .
C68 C 0.0759(9) 0.7504(5) 0.3951(5) 0.029(3) Uani 1 1 d . . . . .
H68A H 0.088909 0.779555 0.422127 0.035 Uiso 1 1 calc R U . . .
C69 C 0.1427(9) 0.7198(5) 0.3781(5) 0.024(3) Uani 1 1 d . . . . .
C70 C 0.3794(8) 0.7658(5) 0.2005(5) 0.024(3) Uani 1 1 d . . . . .
H70A H 0.364536 0.736579 0.170721 0.029 Uiso 1 1 calc R U . . .
C71 C 0.3504(8) 0.8255(5) 0.1825(5) 0.021(2) Uani 1 1 d . . . . .
C72 C 0.3040(9) 0.8421(6) 0.1303(6) 0.032(3) Uani 1 1 d . . . . .
H72A H 0.290043 0.814793 0.101542 0.039 Uiso 1 1 calc R U . . .
C73 C 0.2797(9) 0.8987(5) 0.1221(5) 0.030(3) Uani 1 1 d . . . . .
H73A H 0.247171 0.910041 0.087451 0.036 Uiso 1 1 calc R U . . .
C74 C 0.3010(10) 0.9399(6) 0.1629(6) 0.035(3) Uani 1 1 d . . . . .
H74A H 0.285509 0.978940 0.155248 0.041 Uiso 1 1 calc R U . . .
C75 C 0.3455(9) 0.9241(5) 0.2156(5) 0.028(3) Uani 1 1 d . . . . .
H75A H 0.358963 0.951630 0.244189 0.034 Uiso 1 1 calc R U . . .
C76 C 0.3691(8) 0.8668(5) 0.2242(5) 0.023(3) Uani 1 1 d . . . . .
C77 C 0.4195(8) 0.8420(5) 0.2783(5) 0.024(3) Uani 1 1 d . . . . .
H77A H 0.435004 0.871230 0.308096 0.029 Uiso 1 1 calc R U . . .
C78 C 0.5004(9) 0.8115(5) 0.2629(5) 0.026(3) Uani 1 1 d . . . . .
C79 C 0.5861(9) 0.8235(5) 0.2870(5) 0.028(3) Uani 1 1 d . . . . .
H79A H 0.599706 0.853192 0.313471 0.034 Uiso 1 1 calc R U . . .
C80 C 0.6533(9) 0.7897(6) 0.2708(6) 0.036(3) Uani 1 1 d . . . . .
H80A H 0.713178 0.795643 0.287851 0.043 Uiso 1 1 calc R U . . .
C81 C 0.6332(10) 0.7477(5) 0.2299(6) 0.036(3) Uani 1 1 d . . . . .
H81A H 0.678743 0.725503 0.218898 0.043 Uiso 1 1 calc R U . . .
C82 C 0.5449(9) 0.7391(5) 0.2057(5) 0.027(3) Uani 1 1 d . . . . .
H82A H 0.529584 0.711169 0.177658 0.032 Uiso 1 1 calc R U . . .
C83 C 0.4802(9) 0.7714(5) 0.2226(5) 0.027(3) Uani 1 1 d . . . . .
C84 C 0.3774(8) 0.8526(4) 0.4239(5) 0.021(2) Uani 1 1 d . . . . .
C85 C 0.4234(8) 0.9432(5) 0.5636(5) 0.020(2) Uani 1 1 d . . . . .
C86 C 0.3735(9) 0.9327(6) 0.6048(6) 0.034(3) Uani 1 1 d . . . . .
H86A H 0.332638 0.901763 0.599780 0.040 Uiso 1 1 calc R U . . .
C87 C 0.3808(9) 0.9648(6) 0.6520(5) 0.032(3) Uani 1 1 d . . . . .
H87A H 0.346700 0.955230 0.678963 0.039 Uiso 1 1 calc R U . . .
C88 C 0.4389(8) 1.0117(5) 0.6600(5) 0.027(3) Uani 1 1 d . . . . .
H88A H 0.442760 1.035468 0.691421 0.032 Uiso 1 1 calc R U . . .
C89 C 0.4911(9) 1.0226(5) 0.6206(5) 0.025(3) Uani 1 1 d . . . . .
H89A H 0.532818 1.053137 0.625978 0.030 Uiso 1 1 calc R U . . .
C90 C 0.4823(8) 0.9895(5) 0.5744(5) 0.021(2) Uani 1 1 d . . . . .
H90A H 0.518103 0.998411 0.548110 0.026 Uiso 1 1 calc R U . . .
C91 C 0.2020(9) 0.6826(6) 0.1712(5) 0.032(3) Uani 1 1 d . . . . .
H91A H 0.217911 0.667410 0.137012 0.038 Uiso 1 1 calc R U . . .
H91B H 0.202231 0.725087 0.169024 0.038 Uiso 1 1 calc R U . . .
C92 C 0.1096(10) 0.6620(6) 0.1757(5) 0.035(3) Uani 1 1 d . . . . .
H92A H 0.093213 0.679714 0.208656 0.042 Uiso 1 1 calc R U . . .
H92B H 0.067573 0.676509 0.143454 0.042 Uiso 1 1 calc R U . . .
C93 C 0.0973(11) 0.5974(6) 0.1791(6) 0.042(4) Uani 1 1 d . . . . .
H93A H 0.137749 0.582594 0.211792 0.050 Uiso 1 1 calc R U . . .
H93B H 0.035983 0.589342 0.183712 0.050 Uiso 1 1 calc R U . . .
C94 C 0.1152(9) 0.5660(6) 0.1287(6) 0.037(3) Uani 1 1 d . . . . .
H94A H 0.084545 0.586573 0.095744 0.044 Uiso 1 1 calc R U . . .
H94B H 0.179471 0.567771 0.128549 0.044 Uiso 1 1 calc R U . . .
C95 C 0.0872(10) 0.5048(6) 0.1244(6) 0.040(3) Uani 1 1 d . . . . .
H95A H 0.108939 0.486983 0.093211 0.048 Uiso 1 1 calc R U . . .
H95B H 0.021740 0.503156 0.116375 0.048 Uiso 1 1 calc R U . . .
C96 C 0.1205(12) 0.4702(6) 0.1756(7) 0.051(4) Uani 1 1 d . . . . .
H96A H 0.085999 0.481177 0.203997 0.061 Uiso 1 1 calc R U . . .
H96B H 0.182931 0.480709 0.189499 0.061 Uiso 1 1 calc R U . . .
C97 C 0.1145(14) 0.4025(7) 0.1676(8) 0.060(5) Uani 1 1 d . . . . .
H97A H 0.125474 0.383491 0.203911 0.072 Uiso 1 1 calc R U . . .
H97B H 0.054333 0.391914 0.148565 0.072 Uiso 1 1 calc R U . . .
C98 C 0.1782(14) 0.3832(7) 0.1363(8) 0.069(6) Uani 1 1 d . . . . .
H98A H 0.173668 0.341466 0.131717 0.103 Uiso 1 1 calc R U . . .
H98B H 0.166728 0.401694 0.100176 0.103 Uiso 1 1 calc R U . . .
H98C H 0.237755 0.393284 0.155433 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4701(3) 0.6167(2) 0.3370(2) 0.0673(13) Uani 1 1 d . . . . .
Cl2 Cl 0.5264(3) 0.7185(2) 0.4053(2) 0.0666(13) Uani 1 1 d . . . . .
C99 C 0.5421(15) 0.6773(9) 0.3463(8) 0.077(6) Uani 1 1 d . . . . .
H99A H 0.530143 0.701807 0.313177 0.093 Uiso 1 1 calc R U . . .
H99B H 0.604255 0.664082 0.351274 0.093 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7736(4) 0.6913(2) 0.3922(3) 0.0804(17) Uani 1 1 d . . . . .
Cl4 Cl 0.7634(4) 0.7837(2) 0.4702(2) 0.0835(17) Uani 1 1 d . . . . .
C100 C 0.7668(13) 0.7079(7) 0.4594(8) 0.063(5) Uani 1 1 d . . . . .
H10B H 0.818595 0.691481 0.484226 0.076 Uiso 1 1 calc R U . . .
H10C H 0.712895 0.690117 0.468514 0.076 Uiso 1 1 calc R U . . .
Cl5 Cl 1.0030(4) 0.3537(2) 0.4666(3) 0.098(2) Uani 1 1 d . . . . .
Cl6 Cl 0.8926(4) 0.4353(3) 0.5119(3) 0.0933(19) Uani 1 1 d . . . . .
C101 C 0.9306(19) 0.3702(9) 0.5162(10) 0.100(9) Uani 1 1 d . . . . .
H10D H 0.880035 0.343115 0.510264 0.120 Uiso 1 1 calc R U . . .
H10E H 0.964124 0.363754 0.553754 0.120 Uiso 1 1 calc R U . . .
Cl7 Cl 1.0892(3) 0.4527(2) 0.6239(2) 0.0678(13) Uani 1 1 d . . . . .
Cl8 Cl 0.9323(3) 0.5012(2) 0.6562(3) 0.0794(16) Uani 1 1 d . . . . .
C102 C 1.0319(14) 0.5130(9) 0.6269(9) 0.075(6) Uani 1 1 d . . . . .
H10F H 1.014602 0.529013 0.589487 0.090 Uiso 1 1 calc R U . . .
H10G H 1.070097 0.541612 0.649453 0.090 Uiso 1 1 calc R U . . .


_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 C35 1.959(13) . ?
Au1 C36 2.058(12) . ?
Au1 Au2 3.0789(6) . ?
O1 C4 1.360(15) . ?
O1 C42 1.464(16) . ?
N1 C35 1.206(16) . ?
N1 C1 1.363(16) . ?
C1 C6 1.408(16) . ?
C1 C2 1.414(15) . ?
C2 C3 1.408(17) . ?
C2 C21 1.494(16) . ?
C3 C4 1.410(17) . ?
C3 C28 1.528(15) . ?
C4 C5 1.386(15) . ?
C5 C6 1.424(15) . ?
C5 C14 1.520(16) . ?
C6 C7 1.494(15) . ?
C7 C20 1.514(18) . ?
C7 C8 1.519(17) . ?
C8 C9 1.369(18) . ?
C8 C13 1.435(18) . ?
C9 C10 1.406(19) . ?
C10 C11 1.421(19) . ?
C11 C12 1.388(19) . ?
C12 C13 1.363(19) . ?
C13 C14 1.477(19) . ?
C14 C15 1.513(18) . ?
C15 C20 1.376(18) . ?
C15 C16 1.425(18) . ?
C16 C17 1.39(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.402(19) . ?
C19 C20 1.420(18) . ?
C21 C22 1.503(17) . ?
C21 C34 1.539(16) . ?
C22 C23 1.369(18) . ?
C22 C27 1.405(19) . ?
C23 C24 1.394(18) . ?
C24 C25 1.43(2) . ?
C25 C26 1.38(2) . ?
C26 C27 1.367(18) . ?
C27 C28 1.547(18) . ?
C28 C29 1.516(19) . ?
C29 C30 1.376(18) . ?
C29 C34 1.409(19) . ?
C30 C31 1.42(2) . ?
C31 C32 1.376(19) . ?
C32 C33 1.401(18) . ?
C33 C34 1.372(18) . ?
C36 C41 1.350(19) . ?
C36 C37 1.41(2) . ?
C37 C38 1.432(19) . ?
C38 C39 1.35(2) . ?
C39 C40 1.33(2) . ?
C40 C41 1.40(2) . ?
C42 C43 1.502(19) . ?
C43 C44 1.47(2) . ?
C44 C45 1.57(2) . ?
C45 C46 1.51(2) . ?
C46 C47 1.45(2) . ?
C47 C48 1.58(2) . ?
C48 C49 1.48(2) . ?
Au2 C84 1.988(12) . ?
Au2 C85 2.024(11) . ?
O2 C53 1.374(14) . ?
O2 C91 1.473(15) . ?
N2 C84 1.151(14) . ?
N2 C50 1.397(14) . ?
C50 C51 1.393(16) . ?
C50 C55 1.395(16) . ?
C51 C52 1.395(16) . ?
C51 C77 1.528(16) . ?
C52 C53 1.401(16) . ?
C52 C70 1.535(16) . ?
C53 C54 1.374(17) . ?
C54 C55 1.382(15) . ?
C54 C63 1.541(16) . ?
C55 C56 1.538(16) . ?
C56 C57 1.515(16) . ?
C56 C69 1.529(17) . ?
C57 C62 1.366(17) . ?
C57 C58 1.415(18) . ?
C58 C59 1.399(17) . ?
C59 C60 1.373(18) . ?
C60 C61 1.425(18) . ?
C61 C62 1.379(16) . ?
C62 C63 1.533(17) . ?
C63 C64 1.503(17) . ?
C64 C69 1.402(16) . ?
C64 C65 1.417(16) . ?
C65 C66 1.364(18) . ?
C66 C67 1.358(19) . ?
C67 C68 1.374(19) . ?
C68 C69 1.378(17) . ?
C70 C71 1.503(16) . ?
C70 C83 1.552(18) . ?
C71 C76 1.404(16) . ?
C71 C72 1.413(18) . ?
C72 C73 1.376(17) . ?
C73 C74 1.390(18) . ?
C74 C75 1.409(19) . ?
C75 C76 1.389(16) . ?
C76 C77 1.534(17) . ?
C77 C78 1.542(17) . ?
C78 C83 1.363(17) . ?
C78 C79 1.372(19) . ?
C79 C80 1.416(18) . ?
C80 C81 1.403(18) . ?
C81 C82 1.395(19) . ?
C82 C83 1.372(18) . ?
C85 C90 1.403(16) . ?
C85 C86 1.408(18) . ?
C86 C87 1.376(18) . ?
C87 C88 1.402(17) . ?
C88 C89 1.397(17) . ?
C89 C90 1.369(16) . ?
C91 C92 1.52(2) . ?
C92 C93 1.520(18) . ?
C93 C94 1.516(19) . ?
C94 C95 1.487(19) . ?
C95 C96 1.51(2) . ?
C96 C97 1.59(2) . ?
C97 C98 1.43(3) . ?
Cl1 C99 1.78(2) . ?
Cl2 C99 1.80(2) . ?
Cl3 C100 1.73(2) . ?
Cl4 C100 1.788(19) . ?
Cl5 C101 1.85(2) . ?
Cl6 C101 1.62(2) . ?
Cl7 C102 1.67(2) . ?
Cl8 C102 1.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 Au1 C36 177.7(5) . . ?
C35 Au1 Au2 79.1(3) . . ?
C36 Au1 Au2 98.7(4) . . ?
C4 O1 C42 112.2(10) . . ?
C35 N1 C1 172.6(12) . . ?
N1 C1 C6 119.0(10) . . ?
N1 C1 C2 118.9(10) . . ?
C6 C1 C2 121.9(11) . . ?
C3 C2 C1 118.0(11) . . ?
C3 C2 C21 113.4(10) . . ?
C1 C2 C21 128.5(11) . . ?
C4 C3 C2 121.0(10) . . ?
C4 C3 C28 126.6(11) . . ?
C2 C3 C28 112.3(10) . . ?
O1 C4 C5 119.0(11) . . ?
O1 C4 C3 121.0(10) . . ?
C5 C4 C3 120.0(11) . . ?
C4 C5 C6 120.8(10) . . ?
C4 C5 C14 128.4(11) . . ?
C6 C5 C14 110.7(10) . . ?
C1 C6 C5 118.2(10) . . ?
C1 C6 C7 128.1(11) . . ?
C5 C6 C7 113.6(10) . . ?
C6 C7 C20 104.8(9) . . ?
C6 C7 C8 106.5(10) . . ?
C20 C7 C8 107.1(10) . . ?
C9 C8 C13 121.3(12) . . ?
C9 C8 C7 127.8(11) . . ?
C13 C8 C7 110.9(11) . . ?
C8 C9 C10 120.0(12) . . ?
C9 C10 C11 119.6(13) . . ?
C12 C11 C10 118.1(13) . . ?
C13 C12 C11 123.7(12) . . ?
C12 C13 C8 117.2(12) . . ?
C12 C13 C14 129.6(12) . . ?
C8 C13 C14 113.2(12) . . ?
C13 C14 C15 106.6(10) . . ?
C13 C14 C5 107.7(11) . . ?
C15 C14 C5 105.4(10) . . ?
C20 C15 C16 120.0(13) . . ?
C20 C15 C14 112.9(11) . . ?
C16 C15 C14 127.1(13) . . ?
C17 C16 C15 118.7(14) . . ?
C18 C17 C16 120.2(13) . . ?
C17 C18 C19 122.6(14) . . ?
C18 C19 C20 116.3(13) . . ?
C15 C20 C19 122.2(12) . . ?
C15 C20 C7 113.1(11) . . ?
C19 C20 C7 124.7(11) . . ?
C2 C21 C22 106.7(10) . . ?
C2 C21 C34 106.0(10) . . ?
C22 C21 C34 105.7(9) . . ?
C23 C22 C27 119.0(12) . . ?
C23 C22 C21 127.1(12) . . ?
C27 C22 C21 113.8(11) . . ?
C22 C23 C24 119.8(14) . . ?
C23 C24 C25 120.2(13) . . ?
C26 C25 C24 119.2(13) . . ?
C27 C26 C25 119.2(14) . . ?
C26 C27 C22 122.5(13) . . ?
C26 C27 C28 125.9(13) . . ?
C22 C27 C28 111.6(11) . . ?
C29 C28 C3 104.9(10) . . ?
C29 C28 C27 107.3(10) . . ?
C3 C28 C27 105.5(10) . . ?
C30 C29 C34 119.5(13) . . ?
C30 C29 C28 127.6(13) . . ?
C34 C29 C28 112.8(11) . . ?
C29 C30 C31 118.8(13) . . ?
C32 C31 C30 120.2(12) . . ?
C31 C32 C33 121.3(12) . . ?
C34 C33 C32 117.7(12) . . ?
C33 C34 C29 122.3(12) . . ?
C33 C34 C21 125.3(11) . . ?
C29 C34 C21 112.3(11) . . ?
N1 C35 Au1 176.3(10) . . ?
C41 C36 C37 117.9(13) . . ?
C41 C36 Au1 121.8(11) . . ?
C37 C36 Au1 120.2(10) . . ?
C36 C37 C38 119.5(14) . . ?
C39 C38 C37 119.3(14) . . ?
C40 C39 C38 120.9(14) . . ?
C39 C40 C41 120.9(15) . . ?
C36 C41 C40 121.6(15) . . ?
O1 C42 C43 109.3(12) . . ?
C44 C43 C42 114.9(12) . . ?
C43 C44 C45 113.2(14) . . ?
C46 C45 C44 113.3(13) . . ?
C47 C46 C45 116.0(13) . . ?
C46 C47 C48 111.6(17) . . ?
C49 C48 C47 113.9(15) . . ?
C84 Au2 C85 176.8(5) . . ?
C84 Au2 Au1 83.1(3) . . ?
C85 Au2 Au1 94.7(3) . . ?
C53 O2 C91 113.5(9) . . ?
C84 N2 C50 175.3(11) . . ?
C51 C50 C55 119.5(10) . . ?
C51 C50 N2 121.1(10) . . ?
C55 C50 N2 119.3(10) . . ?
C50 C51 C52 119.5(11) . . ?
C50 C51 C77 126.2(10) . . ?
C52 C51 C77 114.3(10) . . ?
C51 C52 C53 120.7(11) . . ?
C51 C52 C70 112.5(10) . . ?
C53 C52 C70 126.8(10) . . ?
C54 C53 O2 121.1(10) . . ?
C54 C53 C52 118.8(10) . . ?
O2 C53 C52 119.9(11) . . ?
C53 C54 C55 121.2(11) . . ?
C53 C54 C63 126.1(10) . . ?
C55 C54 C63 112.5(10) . . ?
C54 C55 C50 120.1(11) . . ?
C54 C55 C56 114.3(10) . . ?
C50 C55 C56 125.6(10) . . ?
C57 C56 C69 106.7(9) . . ?
C57 C56 C55 104.9(10) . . ?
C69 C56 C55 102.7(9) . . ?
C62 C57 C58 120.0(11) . . ?
C62 C57 C56 114.4(11) . . ?
C58 C57 C56 125.6(11) . . ?
C59 C58 C57 118.7(11) . . ?
C60 C59 C58 121.2(12) . . ?
C59 C60 C61 119.2(11) . . ?
C62 C61 C60 119.2(12) . . ?
C57 C62 C61 121.6(12) . . ?
C57 C62 C63 113.6(10) . . ?
C61 C62 C63 124.8(11) . . ?
C64 C63 C62 106.7(10) . . ?
C64 C63 C54 105.1(9) . . ?
C62 C63 C54 104.1(10) . . ?
C69 C64 C65 119.4(11) . . ?
C69 C64 C63 113.5(10) . . ?
C65 C64 C63 127.0(11) . . ?
C66 C65 C64 118.2(12) . . ?
C67 C66 C65 121.3(13) . . ?
C66 C67 C68 122.3(13) . . ?
C67 C68 C69 118.2(12) . . ?
C68 C69 C64 120.6(12) . . ?
C68 C69 C56 126.2(11) . . ?
C64 C69 C56 113.2(11) . . ?
C71 C70 C52 107.0(9) . . ?
C71 C70 C83 104.5(9) . . ?
C52 C70 C83 104.7(10) . . ?
C76 C71 C72 119.4(11) . . ?
C76 C71 C70 113.9(10) . . ?
C72 C71 C70 126.7(11) . . ?
C73 C72 C71 118.3(12) . . ?
C72 C73 C74 122.2(13) . . ?
C73 C74 C75 120.3(12) . . ?
C76 C75 C74 117.6(11) . . ?
C75 C76 C71 122.2(11) . . ?
C75 C76 C77 124.9(11) . . ?
C71 C76 C77 113.0(10) . . ?
C76 C77 C51 105.5(10) . . ?
C76 C77 C78 105.0(10) . . ?
C51 C77 C78 103.9(9) . . ?
C83 C78 C79 122.1(12) . . ?
C83 C78 C77 114.4(12) . . ?
C79 C78 C77 123.5(11) . . ?
C78 C79 C80 117.1(12) . . ?
C81 C80 C79 121.2(13) . . ?
C82 C81 C80 118.6(13) . . ?
C83 C82 C81 119.6(12) . . ?
C78 C83 C82 121.3(13) . . ?
C78 C83 C70 113.2(11) . . ?
C82 C83 C70 125.5(11) . . ?
N2 C84 Au2 175.0(10) . . ?
C90 C85 C86 114.5(11) . . ?
C90 C85 Au2 123.6(9) . . ?
C86 C85 Au2 121.7(9) . . ?
C87 C86 C85 123.7(13) . . ?
C86 C87 C88 119.5(12) . . ?
C89 C88 C87 118.5(12) . . ?
C90 C89 C88 120.2(11) . . ?
C89 C90 C85 123.6(11) . . ?
O2 C91 C92 111.6(10) . . ?
C93 C92 C91 116.3(12) . . ?
C94 C93 C92 112.9(12) . . ?
C95 C94 C93 115.3(12) . . ?
C94 C95 C96 113.7(12) . . ?
C95 C96 C97 114.9(13) . . ?
C98 C97 C96 110.5(16) . . ?
Cl1 C99 Cl2 110.6(11) . . ?
Cl3 C100 Cl4 111.9(9) . . ?
Cl6 C101 Cl5 113.9(11) . . ?
Cl7 C102 Cl8 112.2(12) . . ?

_refine_diff_density_max         7.100
_refine_diff_density_min         -3.987
_refine_diff_density_rms         0.260

