# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 2298251'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H45 Au B P'
_chemical_formula_sum            'C30 H45 Au B P'
_chemical_formula_weight         644.41

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.4826(8)
_cell_length_b                   17.7973(16)
_cell_length_c                   37.589(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5674.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9676
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      33.68

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             2592

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_T_max  0.7467

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_number            131410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         2.715
_diffrn_reflns_theta_max         33.783
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             11338
_reflns_number_gt                8911
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11338
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.30639(2) 0.57687(2) 0.33451(2) 0.02499(2) Uani 1 1 d . . . . .
B1 B 0.2097(2) 0.59139(9) 0.41337(5) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.07733(18) 0.70968(8) 0.38144(4) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.00569(19) 0.78058(8) 0.38396(4) 0.0255(3) Uani 1 1 d . . . . .
H2 H -0.018579 0.807606 0.362865 0.031 Uiso 1 1 calc R U . . .
C3 C -0.03006(19) 0.81164(9) 0.41668(5) 0.0272(3) Uani 1 1 d . . . . .
H3 H -0.078206 0.859743 0.418065 0.033 Uiso 1 1 calc R U . . .
C4 C 0.00475(19) 0.77219(9) 0.44738(4) 0.0263(3) Uani 1 1 d . . . . .
H4 H -0.021923 0.792664 0.469933 0.032 Uiso 1 1 calc R U . . .
C5 C 0.07854(18) 0.70279(8) 0.44531(4) 0.0224(3) Uani 1 1 d . . . . .
H5 H 0.102839 0.676779 0.466687 0.027 Uiso 1 1 calc R U . . .
C6 C 0.11878(17) 0.66951(8) 0.41234(4) 0.0186(2) Uani 1 1 d . . . . .
C7 C 0.39158(17) 0.59249(8) 0.42346(4) 0.0201(3) Uani 1 1 d . . . . .
H7 H 0.440444 0.545406 0.414015 0.024 Uiso 1 1 calc R U . . .
C8 C 0.48920(19) 0.65934(9) 0.40987(4) 0.0252(3) Uani 1 1 d . . . . .
H8A H 0.489074 0.659135 0.383537 0.03 Uiso 1 1 calc R U . . .
H8B H 0.439494 0.706726 0.417899 0.03 Uiso 1 1 calc R U . . .
C9 C 0.65913(19) 0.65667(10) 0.42319(5) 0.0282(3) Uani 1 1 d . . . . .
H9A H 0.712421 0.61192 0.413183 0.034 Uiso 1 1 calc R U . . .
H9B H 0.716165 0.701841 0.414788 0.034 Uiso 1 1 calc R U . . .
C10 C 0.66578(19) 0.65338(10) 0.46372(5) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.776906 0.648863 0.471477 0.033 Uiso 1 1 calc R U . . .
H10B H 0.622613 0.700564 0.473706 0.033 Uiso 1 1 calc R U . . .
C11 C 0.57200(19) 0.58708(9) 0.47787(4) 0.0258(3) Uani 1 1 d . . . . .
H11A H 0.573824 0.587766 0.504204 0.031 Uiso 1 1 calc R U . . .
H11B H 0.621595 0.539683 0.469824 0.031 Uiso 1 1 calc R U . . .
C12 C 0.40084(18) 0.58978(9) 0.46491(4) 0.0233(3) Uani 1 1 d . . . . .
H12A H 0.348341 0.634758 0.474904 0.028 Uiso 1 1 calc R U . . .
H12B H 0.343982 0.544831 0.473635 0.028 Uiso 1 1 calc R U . . .
C13 C 0.11112(17) 0.51555(8) 0.41347(4) 0.0208(3) Uani 1 1 d . . . . .
H13 H 0.041495 0.51674 0.39201 0.025 Uiso 1 1 calc R U . . .
C14 C 0.00163(19) 0.51281(8) 0.44640(5) 0.0264(3) Uani 1 1 d . . . . .
H14A H 0.066643 0.513524 0.468267 0.032 Uiso 1 1 calc R U . . .
H14B H -0.066266 0.558052 0.446589 0.032 Uiso 1 1 calc R U . . .
C15 C -0.1024(2) 0.44253(9) 0.44651(5) 0.0318(4) Uani 1 1 d . . . . .
H15A H -0.166386 0.44171 0.468537 0.038 Uiso 1 1 calc R U . . .
H15B H -0.175488 0.44445 0.426002 0.038 Uiso 1 1 calc R U . . .
C16 C -0.0042(2) 0.37095(9) 0.44441(6) 0.0364(4) Uani 1 1 d . . . . .
H16A H -0.075185 0.326881 0.443003 0.044 Uiso 1 1 calc R U . . .
H16B H 0.060211 0.366011 0.466244 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1035(2) 0.37213(9) 0.41199(5) 0.0319(4) Uani 1 1 d . . . . .
H17A H 0.038664 0.370618 0.390109 0.038 Uiso 1 1 calc R U . . .
H17B H 0.171376 0.326863 0.412221 0.038 Uiso 1 1 calc R U . . .
C18 C 0.20747(19) 0.44244(9) 0.41142(5) 0.0263(3) Uani 1 1 d . . . . .
H18A H 0.270667 0.442646 0.389275 0.032 Uiso 1 1 calc R U . . .
H18B H 0.281485 0.440561 0.431761 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1541(2) 0.74639(10) 0.30835(5) 0.0310(4) Uani 1 1 d . . . . .
H19 H 0.066041 0.783467 0.31058 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3059(3) 0.78462(14) 0.32036(6) 0.0486(6) Uani 1 1 d . . . . .
H20A H 0.395109 0.750535 0.316616 0.073 Uiso 1 1 calc R U . . .
H20B H 0.29817 0.79726 0.345679 0.073 Uiso 1 1 calc R U . . .
H20C H 0.322021 0.83064 0.306514 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1663(3) 0.72283(13) 0.26921(5) 0.0466(5) Uani 1 1 d . . . . .
H21A H 0.201124 0.765772 0.25491 0.07 Uiso 1 1 calc R U . . .
H21B H 0.062905 0.705848 0.2608 0.07 Uiso 1 1 calc R U . . .
H21C H 0.242667 0.681798 0.266905 0.07 Uiso 1 1 calc R U . . .
C22 C -0.0827(2) 0.62544(10) 0.32664(4) 0.0281(3) Uani 1 1 d . . . . .
H22 H -0.111989 0.592389 0.347113 0.034 Uiso 1 1 calc R U . . .
C23 C -0.2163(2) 0.68241(12) 0.32308(6) 0.0374(4) Uani 1 1 d . . . . .
H23A H -0.193448 0.716741 0.303364 0.056 Uiso 1 1 calc R U . . .
H23B H -0.225867 0.711127 0.345222 0.056 Uiso 1 1 calc R U . . .
H23C H -0.315445 0.655919 0.318376 0.056 Uiso 1 1 calc R U . . .
C24 C -0.0744(3) 0.57354(11) 0.29388(6) 0.0408(4) Uani 1 1 d . . . . .
H24A H -0.17654 0.548845 0.290452 0.061 Uiso 1 1 calc R U . . .
H24B H 0.007293 0.535409 0.2976 0.061 Uiso 1 1 calc R U . . .
H24C H -0.04867 0.603364 0.272743 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4774(2) 0.49811(9) 0.32395(5) 0.0277(3) Uani 1 1 d . . . . .
C26 C 0.4782(2) 0.46133(10) 0.29099(5) 0.0359(4) Uani 1 1 d . . . . .
H26 H 0.395494 0.471221 0.274602 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5962(3) 0.41074(11) 0.28143(6) 0.0443(5) Uani 1 1 d . . . . .
H27 H 0.593912 0.387657 0.258649 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7164(3) 0.39398(11) 0.30483(7) 0.0422(5) Uani 1 1 d . . . . .
H28 H 0.79637 0.359162 0.298425 0.051 Uiso 1 1 calc R U . . .
C29 C 0.7187(3) 0.42890(11) 0.33806(6) 0.0391(5) Uani 1 1 d . . . . .
H29 H 0.800711 0.417974 0.354486 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6015(2) 0.47946(10) 0.34704(5) 0.0339(4) Uani 1 1 d . . . . .
H30 H 0.605042 0.502559 0.36981 0.041 Uiso 1 1 calc R U . . .
P1 P 0.11151(5) 0.66653(2) 0.33811(2) 0.02216(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C25 2.0559(17) . ?
Au1 P1 2.3016(4) . ?
B1 C13 1.588(2) . ?
B1 C7 1.589(2) . ?
B1 C6 1.590(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.409(2) . ?
C1 P1 1.8240(15) . ?
C2 C3 1.382(2) . ?
C2 H2 0.95 . ?
C3 C4 1.383(2) . ?
C3 H3 0.95 . ?
C4 C5 1.387(2) . ?
C4 H4 0.95 . ?
C5 C6 1.415(2) . ?
C5 H5 0.95 . ?
C7 C8 1.537(2) . ?
C7 C12 1.561(2) . ?
C7 H7 1 . ?
C8 C9 1.527(2) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.526(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.519(2) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.532(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.538(2) . ?
C13 C14 1.548(2) . ?
C13 H13 1 . ?
C14 C15 1.531(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.524(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.524(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.531(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.525(3) . ?
C19 C21 1.533(3) . ?
C19 P1 1.8444(17) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.526(2) . ?
C22 C24 1.541(3) . ?
C22 P1 1.8534(18) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.401(2) . ?
C25 C30 1.404(3) . ?
C26 C27 1.394(3) . ?
C26 H26 0.95 . ?
C27 C28 1.379(3) . ?
C27 H27 0.95 . ?
C28 C29 1.395(3) . ?
C28 H28 0.95 . ?
C29 C30 1.383(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?

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
C25 Au1 P1 172.25(5) . . ?
C13 B1 C7 121.43(12) . . ?
C13 B1 C6 119.18(13) . . ?
C7 B1 C6 117.77(12) . . ?
C2 C1 C6 120.58(14) . . ?
C2 C1 P1 120.50(11) . . ?
C6 C1 P1 118.88(11) . . ?
C3 C2 C1 120.97(15) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.53(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.11(15) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 122.06(14) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C1 C6 C5 116.70(13) . . ?
C1 C6 B1 125.79(13) . . ?
C5 C6 B1 117.49(13) . . ?
C8 C7 C12 109.17(12) . . ?
C8 C7 B1 116.97(12) . . ?
C12 C7 B1 106.66(12) . . ?
C8 C7 H7 107.9 . . ?
C12 C7 H7 107.9 . . ?
B1 C7 H7 107.9 . . ?
C9 C8 C7 112.08(13) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.31(13) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108 . . ?
C11 C10 C9 111.10(14) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C10 C11 C12 111.13(13) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
C11 C12 C7 111.47(13) . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C7 C12 H12B 109.3 . . ?
H12A C12 H12B 108 . . ?
C18 C13 C14 109.40(12) . . ?
C18 C13 B1 116.04(12) . . ?
C14 C13 B1 110.16(12) . . ?
C18 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
B1 C13 H13 106.9 . . ?
C15 C14 C13 111.96(13) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 111.59(14) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108 . . ?
C15 C16 C17 110.97(14) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108 . . ?
C16 C17 C18 111.60(14) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C13 112.63(13) . . ?
C17 C18 H18A 109.1 . . ?
C13 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C21 110.43(17) . . ?
C20 C19 P1 109.24(13) . . ?
C21 C19 P1 112.60(13) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
P1 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.23(16) . . ?
C23 C22 P1 114.73(12) . . ?
C24 C22 P1 112.44(14) . . ?
C23 C22 H22 105.9 . . ?
C24 C22 H22 105.9 . . ?
P1 C22 H22 105.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 115.63(17) . . ?
C26 C25 Au1 119.50(14) . . ?
C30 C25 Au1 124.81(13) . . ?
C27 C26 C25 122.2(2) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.03(19) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 122.83(19) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
C1 P1 C19 104.38(8) . . ?
C1 P1 C22 103.45(7) . . ?
C19 P1 C22 109.69(8) . . ?
C1 P1 Au1 117.30(5) . . ?
C19 P1 Au1 110.98(6) . . ?
C22 P1 Au1 110.56(6) . . ?

####################################################################### 
# 
# 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_B
_database_code_depnum_ccdc_archive 'CCDC 2298253'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C48 H80 Au2 B2 Cl P2, C2 F6 N O4 S2'
_chemical_formula_sum            'C50 H80 Au2 B2 Cl F6 N O4 P2 S2'
_chemical_formula_weight         1450.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   9.5720(4)
_cell_length_b                   39.2345(15)
_cell_length_c                   15.7352(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.739(2)
_cell_angle_gamma                90
_cell_volume                     5879.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9601
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      68.36

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             2880

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_T_max  0.7531

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_number            135298
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         68.521
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             10790
_reflns_number_gt                10632
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+11.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10790
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.734
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.6697(4) 0.45883(9) 0.1565(2) 0.0329(7) Uani 1 1 d . . . . .
C2 C 0.7296(5) 0.49152(10) 0.1563(3) 0.0461(9) Uani 1 1 d . . . . .
H2 H 0.711738 0.507371 0.199584 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8142(5) 0.50090(11) 0.0941(3) 0.0523(10) Uani 1 1 d . . . . .
H3 H 0.854356 0.523048 0.09462 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8397(4) 0.47810(11) 0.0315(3) 0.0462(9) Uani 1 1 d . . . . .
H4 H 0.896246 0.484594 -0.012063 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7837(4) 0.44579(9) 0.0318(2) 0.0378(8) Uani 1 1 d . . . . .
H5 H 0.802548 0.430356 -0.012157 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6993(3) 0.43482(8) 0.0950(2) 0.0298(6) Uani 1 1 d . . . . .
C7 C 0.5174(4) 0.38574(9) 0.0317(2) 0.0343(7) Uani 1 1 d . . . . .
H7 H 0.439901 0.392999 0.065848 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4937(4) 0.40648(11) -0.0512(2) 0.0453(9) Uani 1 1 d . . . . .
H8A H 0.501354 0.431054 -0.03721 0.054 Uiso 1 1 calc R U . . .
H8B H 0.568509 0.400868 -0.088065 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3516(5) 0.39974(12) -0.1005(3) 0.0591(12) Uani 1 1 d . . . . .
H9A H 0.276336 0.408161 -0.067084 0.071 Uiso 1 1 calc R U . . .
H9B H 0.345028 0.412338 -0.155268 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3307(5) 0.36209(13) -0.1180(3) 0.0617(12) Uani 1 1 d . . . . .
H10A H 0.235702 0.358275 -0.147526 0.074 Uiso 1 1 calc R U . . .
H10B H 0.400159 0.354202 -0.15629 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3471(5) 0.34181(12) -0.0370(3) 0.0577(11) Uani 1 1 d . . . . .
H11A H 0.336881 0.317267 -0.050804 0.069 Uiso 1 1 calc R U . . .
H11B H 0.271698 0.348153 -0.001242 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4895(4) 0.34786(10) 0.0135(3) 0.0459(9) Uani 1 1 d . . . . .
H12A H 0.564291 0.338665 -0.019103 0.055 Uiso 1 1 calc R U . . .
H12B H 0.493091 0.335348 0.068337 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7726(4) 0.36907(9) 0.1238(2) 0.0337(7) Uani 1 1 d . . . . .
H13 H 0.723799 0.348199 0.142201 0.04 Uiso 1 1 calc R U . . .
C14 C 0.8577(4) 0.35924(10) 0.0480(2) 0.0376(8) Uani 1 1 d . . . . .
H14A H 0.792705 0.349979 0.000668 0.045 Uiso 1 1 calc R U . . .
H14B H 0.902144 0.37995 0.026802 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9706(4) 0.33295(10) 0.0739(3) 0.0437(9) Uani 1 1 d . . . . .
H15A H 1.023989 0.328009 0.024593 0.052 Uiso 1 1 calc R U . . .
H15B H 0.925741 0.311512 0.090247 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0713(4) 0.34544(11) 0.1485(3) 0.0509(10) Uani 1 1 d . . . . .
H16A H 1.140249 0.327313 0.165811 0.061 Uiso 1 1 calc R U . . .
H16B H 1.12335 0.365559 0.130499 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9918(5) 0.35491(12) 0.2237(3) 0.0540(11) Uani 1 1 d . . . . .
H17A H 1.058324 0.364413 0.269863 0.065 Uiso 1 1 calc R U . . .
H17B H 0.949286 0.334141 0.245849 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8763(4) 0.38109(10) 0.1987(2) 0.0442(9) Uani 1 1 d . . . . .
H18A H 0.920066 0.402731 0.182884 0.053 Uiso 1 1 calc R U . . .
H18B H 0.82405 0.385634 0.248775 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3827(4) 0.47196(11) 0.2031(3) 0.0482(10) Uani 1 1 d . . . . .
H19 H 0.327841 0.471664 0.253964 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2935(6) 0.45367(14) 0.1315(4) 0.0724(14) Uani 1 1 d . . . . .
H20A H 0.203551 0.465523 0.119666 0.109 Uiso 1 1 calc R U . . .
H20B H 0.276678 0.430157 0.148779 0.109 Uiso 1 1 calc R U . . .
H20C H 0.343024 0.45358 0.079876 0.109 Uiso 1 1 calc R U . . .
C21 C 0.4041(6) 0.50913(12) 0.1812(3) 0.0663(13) Uani 1 1 d . . . . .
H21A H 0.453026 0.510638 0.129525 0.099 Uiso 1 1 calc R U . . .
H21B H 0.460327 0.520308 0.228675 0.099 Uiso 1 1 calc R U . . .
H21C H 0.312614 0.520446 0.171212 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6213(5) 0.46633(10) 0.3377(2) 0.0450(9) Uani 1 1 d . . . . .
H22 H 0.640056 0.491177 0.330293 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5174(6) 0.46241(13) 0.4041(3) 0.0626(12) Uani 1 1 d . . . . .
H23A H 0.488283 0.43852 0.406722 0.094 Uiso 1 1 calc R U . . .
H23B H 0.434936 0.476721 0.388354 0.094 Uiso 1 1 calc R U . . .
H23C H 0.562012 0.469479 0.460129 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7600(5) 0.44871(12) 0.3660(3) 0.0537(10) Uani 1 1 d . . . . .
H24A H 0.802574 0.459238 0.418801 0.081 Uiso 1 1 calc R U . . .
H24B H 0.82361 0.451067 0.321255 0.081 Uiso 1 1 calc R U . . .
H24C H 0.742912 0.424484 0.376051 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2566(3) 0.32371(8) 0.5808(2) 0.0302(7) Uani 1 1 d . . . . .
C26 C 0.1877(4) 0.32818(10) 0.6543(2) 0.0400(8) Uani 1 1 d . . . . .
H26 H 0.161068 0.350421 0.670296 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1580(4) 0.30047(11) 0.7042(2) 0.0433(9) Uani 1 1 d . . . . .
H27 H 0.110373 0.303658 0.753746 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1981(4) 0.26828(10) 0.6814(2) 0.0377(8) Uani 1 1 d . . . . .
H28 H 0.178392 0.24918 0.715301 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2671(3) 0.26381(9) 0.6091(2) 0.0330(7) Uani 1 1 d . . . . .
H29 H 0.295244 0.241496 0.594685 0.04 Uiso 1 1 calc R U . . .
C31 C 0.2969(3) 0.29104(8) 0.55634(19) 0.0275(6) Uani 1 1 d . . . . .
C32 C 0.2893(3) 0.26535(8) 0.39395(19) 0.0263(6) Uani 1 1 d . . . . .
H32 H 0.346398 0.268039 0.344509 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1426(3) 0.27987(8) 0.3676(2) 0.0300(7) Uani 1 1 d . . . . .
H33A H 0.08536 0.27821 0.416485 0.036 Uiso 1 1 calc R U . . .
H33B H 0.151005 0.304284 0.353065 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0682(4) 0.26103(9) 0.2912(2) 0.0347(7) Uani 1 1 d . . . . .
H34A H -0.026847 0.270741 0.277585 0.042 Uiso 1 1 calc R U . . .
H34B H 0.121104 0.264312 0.240927 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0561(4) 0.22307(9) 0.3093(2) 0.0396(8) Uani 1 1 d . . . . .
H35A H -0.005136 0.219557 0.355696 0.048 Uiso 1 1 calc R U . . .
H35B H 0.012708 0.211315 0.257577 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2002(4) 0.20802(9) 0.3354(2) 0.0405(8) Uani 1 1 d . . . . .
H36A H 0.257778 0.209405 0.286593 0.049 Uiso 1 1 calc R U . . .
H36B H 0.190075 0.183658 0.349979 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2748(4) 0.22665(9) 0.4115(2) 0.0371(7) Uani 1 1 d . . . . .
H37A H 0.369393 0.216685 0.42523 0.045 Uiso 1 1 calc R U . . .
H37B H 0.22162 0.223433 0.461726 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5424(3) 0.28083(9) 0.4866(2) 0.0325(7) Uani 1 1 d . . . . .
H38 H 0.568864 0.305395 0.482543 0.039 Uiso 1 1 calc R U . . .
C39 C 0.6093(4) 0.26971(12) 0.5746(2) 0.0434(9) Uani 1 1 d . . . . .
H39A H 0.563623 0.28203 0.619283 0.052 Uiso 1 1 calc R U . . .
H39B H 0.592794 0.245026 0.582047 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7673(4) 0.27666(14) 0.5865(3) 0.0533(11) Uani 1 1 d . . . . .
H40A H 0.783718 0.301568 0.585575 0.064 Uiso 1 1 calc R U . . .
H40B H 0.806719 0.267907 0.64285 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8415(4) 0.25997(15) 0.5173(3) 0.0617(13) Uani 1 1 d . . . . .
H41A H 0.836258 0.234889 0.523156 0.074 Uiso 1 1 calc R U . . .
H41B H 0.941813 0.266596 0.523874 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7765(4) 0.27030(18) 0.4297(3) 0.0718(16) Uani 1 1 d . . . . .
H42A H 0.822657 0.257599 0.385832 0.086 Uiso 1 1 calc R U . . .
H42B H 0.793084 0.294912 0.42111 0.086 Uiso 1 1 calc R U . . .
C43 C 0.6185(4) 0.26327(14) 0.4178(2) 0.0548(12) Uani 1 1 d . . . . .
H43A H 0.579413 0.271503 0.360892 0.066 Uiso 1 1 calc R U . . .
H43B H 0.602185 0.238388 0.420161 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1232(4) 0.38538(9) 0.5081(2) 0.0392(8) Uani 1 1 d . . . . .
H44 H 0.104763 0.393128 0.566438 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1378(5) 0.41705(12) 0.4532(3) 0.0633(13) Uani 1 1 d . . . . .
H45A H 0.163011 0.410197 0.39681 0.095 Uiso 1 1 calc R U . . .
H45B H 0.21125 0.431857 0.480826 0.095 Uiso 1 1 calc R U . . .
H45C H 0.048361 0.429404 0.446709 0.095 Uiso 1 1 calc R U . . .
C46 C 0.0000(4) 0.36324(11) 0.4727(3) 0.0503(10) Uani 1 1 d . . . . .
H46A H -0.086395 0.3768 0.468346 0.075 Uiso 1 1 calc R U . . .
H46B H -0.009571 0.3439 0.511125 0.075 Uiso 1 1 calc R U . . .
H46C H 0.016801 0.354799 0.416032 0.075 Uiso 1 1 calc R U . . .
C47 C 0.4257(4) 0.38817(11) 0.5761(3) 0.0477(9) Uani 1 1 d . . . . .
H47 H 0.438621 0.408363 0.53887 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3893(7) 0.40180(18) 0.6601(4) 0.0860(19) Uani 1 1 d . . . . .
H48A H 0.36969 0.382777 0.69754 0.129 Uiso 1 1 calc R U . . .
H48B H 0.306045 0.416388 0.650821 0.129 Uiso 1 1 calc R U . . .
H48C H 0.468273 0.415136 0.687002 0.129 Uiso 1 1 calc R U . . .
C49 C 0.5644(6) 0.36956(15) 0.5863(5) 0.0865(19) Uani 1 1 d . . . . .
H49A H 0.638186 0.385073 0.610504 0.13 Uiso 1 1 calc R U . . .
H49B H 0.587203 0.361461 0.530427 0.13 Uiso 1 1 calc R U . . .
H49C H 0.557835 0.350074 0.62467 0.13 Uiso 1 1 calc R U . . .
C50 C 0.9333(5) 0.48609(11) 0.6378(3) 0.0531(10) Uani 1 1 d . . . . .
C51 C 0.8778(4) 0.37416(9) 0.7869(3) 0.0430(8) Uani 1 1 d . . . . .
Au1 Au 0.50749(2) 0.39295(2) 0.24652(2) 0.03279(5) Uani 1 1 d . . . . .
Au2 Au 0.36525(2) 0.34827(2) 0.39198(2) 0.03224(5) Uani 1 1 d . . . . .
B1 B 0.6570(4) 0.39589(10) 0.0888(2) 0.0304(8) Uani 1 1 d . . . . .
B2 B 0.3759(4) 0.28096(9) 0.4754(2) 0.0272(7) Uani 1 1 d . . . . .
Cl1 Cl 0.45566(11) 0.33481(2) 0.26195(6) 0.0467(2) Uani 1 1 d . . . . .
F1 F 0.9062(4) 0.49985(8) 0.5609(2) 0.0842(10) Uani 1 1 d . . . . .
F2 F 0.9087(4) 0.50952(7) 0.6944(2) 0.0792(9) Uani 1 1 d . . . . .
F3 F 1.0678(3) 0.47820(8) 0.6485(2) 0.0815(9) Uani 1 1 d . . . . .
F4 F 0.7550(3) 0.37689(6) 0.8183(2) 0.0674(8) Uani 1 1 d . . . . .
F5 F 0.8576(3) 0.36066(6) 0.70980(18) 0.0627(7) Uani 1 1 d . . . . .
F6 F 0.9561(3) 0.35241(6) 0.83613(18) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.8454(3) 0.43922(8) 0.7430(2) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.6835(3) 0.46174(8) 0.6280(2) 0.0581(8) Uani 1 1 d . . . . .
O2 O 0.8724(3) 0.42483(7) 0.58738(17) 0.0510(7) Uani 1 1 d . . . . .
O3 O 0.9901(3) 0.42389(8) 0.87361(17) 0.0535(7) Uani 1 1 d . . . . .
O4 O 1.0822(3) 0.40965(7) 0.73796(17) 0.0450(6) Uani 1 1 d . . . . .
P1 P 0.54819(10) 0.44900(2) 0.23428(5) 0.03404(18) Uani 1 1 d . . . . .
P2 P 0.28817(9) 0.36130(2) 0.51819(5) 0.03201(17) Uani 1 1 d . . . . .
S1 S 0.82234(9) 0.44866(2) 0.64560(6) 0.03866(19) Uani 1 1 d . . . . .
S2 S 0.96477(9) 0.41538(2) 0.78523(5) 0.03420(17) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.400(5) . ?
C1 C2 1.405(5) . ?
C1 P1 1.812(3) . ?
C2 C3 1.382(6) . ?
C2 H2 0.95 . ?
C3 C4 1.370(6) . ?
C3 H3 0.95 . ?
C4 C5 1.376(5) . ?
C4 H4 0.95 . ?
C5 C6 1.410(5) . ?
C5 H5 0.95 . ?
C6 B1 1.580(5) . ?
C7 C12 1.532(5) . ?
C7 C8 1.535(5) . ?
C7 B1 1.586(5) . ?
C7 H7 1 . ?
C8 C9 1.520(6) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.512(7) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.499(7) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.525(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.537(5) . ?
C13 C14 1.559(5) . ?
C13 B1 1.585(5) . ?
C13 H13 1 . ?
C14 C15 1.520(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.523(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.515(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.532(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C21 1.517(6) . ?
C19 C20 1.524(7) . ?
C19 P1 1.846(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.522(6) . ?
C22 C24 1.523(6) . ?
C22 P1 1.836(4) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.399(5) . ?
C25 C31 1.404(5) . ?
C25 P2 1.816(3) . ?
C26 C27 1.387(5) . ?
C26 H26 0.95 . ?
C27 C28 1.378(5) . ?
C27 H27 0.95 . ?
C28 C29 1.383(5) . ?
C28 H28 0.95 . ?
C29 C31 1.399(5) . ?
C29 H29 0.95 . ?
C31 B2 1.594(4) . ?
C32 C33 1.533(4) . ?
C32 C37 1.552(4) . ?
C32 B2 1.579(5) . ?
C32 H32 1 . ?
C33 C34 1.525(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.523(5) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.520(5) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C43 1.528(5) . ?
C38 C39 1.530(5) . ?
C38 B2 1.586(5) . ?
C38 H38 1 . ?
C39 C40 1.529(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.508(6) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.510(6) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.530(6) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C46 1.524(6) . ?
C44 C45 1.527(6) . ?
C44 P2 1.833(4) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.500(6) . ?
C47 C49 1.509(7) . ?
C47 P2 1.853(4) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 F2 1.317(5) . ?
C50 F3 1.319(5) . ?
C50 F1 1.327(5) . ?
C50 S1 1.824(4) . ?
C51 F5 1.320(5) . ?
C51 F4 1.324(4) . ?
C51 F6 1.332(5) . ?
C51 S2 1.820(4) . ?
Au1 P1 2.2450(9) . ?
Au1 Cl1 2.3518(9) . ?
Au1 Au2 3.2844(2) . ?
Au2 P2 2.2456(9) . ?
Au2 Cl1 2.3597(9) . ?
N1 S2 1.571(3) . ?
N1 S1 1.571(3) . ?
O1 S1 1.426(3) . ?
O2 S1 1.425(3) . ?
O3 S2 1.427(3) . ?
O4 S2 1.426(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
C6 C1 C2 120.2(3) . . ?
C6 C1 P1 120.7(3) . . ?
C2 C1 P1 119.0(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 116.9(3) . . ?
C1 C6 B1 128.7(3) . . ?
C5 C6 B1 114.4(3) . . ?
C12 C7 C8 110.4(3) . . ?
C12 C7 B1 118.1(3) . . ?
C8 C7 B1 113.1(3) . . ?
C12 C7 H7 104.6 . . ?
C8 C7 H7 104.6 . . ?
B1 C7 H7 104.6 . . ?
C9 C8 C7 112.9(4) . . ?
C9 C8 H8A 109 . . ?
C7 C8 H8A 109 . . ?
C9 C8 H8B 109 . . ?
C7 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.0(4) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108 . . ?
C11 C10 C9 111.3(4) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C10 C11 C12 111.9(4) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C7 112.2(3) . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 108.5(3) . . ?
C18 C13 B1 116.0(3) . . ?
C14 C13 B1 107.3(3) . . ?
C18 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
B1 C13 H13 108.3 . . ?
C15 C14 C13 111.9(3) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.5(3) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108 . . ?
C17 C16 C15 110.6(3) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.8(3) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 112.6(3) . . ?
C17 C18 H18A 109.1 . . ?
C13 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C21 C19 C20 111.3(4) . . ?
C21 C19 P1 113.4(3) . . ?
C20 C19 P1 111.7(3) . . ?
C21 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
P1 C19 H19 106.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.3(3) . . ?
C23 C22 P1 110.7(3) . . ?
C24 C22 P1 109.6(3) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
P1 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C31 120.4(3) . . ?
C26 C25 P2 117.7(3) . . ?
C31 C25 P2 121.8(2) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C28 C29 C31 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C31 C29 H29 118.9 . . ?
C29 C31 C25 117.2(3) . . ?
C29 C31 B2 115.2(3) . . ?
C25 C31 B2 127.7(3) . . ?
C33 C32 C37 108.4(3) . . ?
C33 C32 B2 117.8(3) . . ?
C37 C32 B2 106.5(3) . . ?
C33 C32 H32 107.9 . . ?
C37 C32 H32 107.9 . . ?
B2 C32 H32 107.9 . . ?
C34 C33 C32 112.1(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.4(3) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108 . . ?
C36 C35 C34 110.3(3) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.6(3) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108 . . ?
C36 C37 C32 111.9(3) . . ?
C36 C37 H37A 109.2 . . ?
C32 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C32 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C43 C38 C39 109.1(3) . . ?
C43 C38 B2 117.9(3) . . ?
C39 C38 B2 115.2(3) . . ?
C43 C38 H38 104.3 . . ?
C39 C38 H38 104.3 . . ?
B2 C38 H38 104.3 . . ?
C40 C39 C38 112.2(3) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.5(4) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108 . . ?
C40 C41 C42 111.2(4) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
C41 C42 C43 112.0(4) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C38 C43 C42 111.6(4) . . ?
C38 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C38 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108 . . ?
C46 C44 C45 111.6(4) . . ?
C46 C44 P2 111.5(3) . . ?
C45 C44 P2 110.0(3) . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
P2 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 110.9(5) . . ?
C48 C47 P2 114.8(3) . . ?
C49 C47 P2 110.6(3) . . ?
C48 C47 H47 106.7 . . ?
C49 C47 H47 106.7 . . ?
P2 C47 H47 106.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F2 C50 F3 108.4(4) . . ?
F2 C50 F1 107.5(4) . . ?
F3 C50 F1 108.1(4) . . ?
F2 C50 S1 111.8(3) . . ?
F3 C50 S1 111.7(3) . . ?
F1 C50 S1 109.1(3) . . ?
F5 C51 F4 108.7(3) . . ?
F5 C51 F6 107.4(3) . . ?
F4 C51 F6 107.7(3) . . ?
F5 C51 S2 111.6(3) . . ?
F4 C51 S2 111.0(3) . . ?
F6 C51 S2 110.2(3) . . ?
P1 Au1 Cl1 177.48(3) . . ?
P1 Au1 Au2 132.07(2) . . ?
Cl1 Au1 Au2 45.90(2) . . ?
P2 Au2 Cl1 177.68(3) . . ?
P2 Au2 Au1 133.68(2) . . ?
Cl1 Au2 Au1 45.71(2) . . ?
C6 B1 C13 117.0(3) . . ?
C6 B1 C7 118.3(3) . . ?
C13 B1 C7 123.4(3) . . ?
C32 B2 C38 121.9(3) . . ?
C32 B2 C31 119.5(3) . . ?
C38 B2 C31 117.6(3) . . ?
Au1 Cl1 Au2 88.39(3) . . ?
S2 N1 S1 125.30(19) . . ?
C1 P1 C22 107.81(18) . . ?
C1 P1 C19 107.95(17) . . ?
C22 P1 C19 107.20(19) . . ?
C1 P1 Au1 113.28(11) . . ?
C22 P1 Au1 109.93(13) . . ?
C19 P1 Au1 110.45(15) . . ?
C25 P2 C44 106.10(16) . . ?
C25 P2 C47 110.12(18) . . ?
C44 P2 C47 108.22(19) . . ?
C25 P2 Au2 112.49(11) . . ?
C44 P2 Au2 113.37(12) . . ?
C47 P2 Au2 106.49(14) . . ?
O2 S1 O1 118.56(19) . . ?
O2 S1 N1 116.70(17) . . ?
O1 S1 N1 108.17(18) . . ?
O2 S1 C50 104.44(19) . . ?
O1 S1 C50 103.6(2) . . ?
N1 S1 C50 103.3(2) . . ?
O4 S2 O3 118.63(18) . . ?
O4 S2 N1 116.81(16) . . ?
O3 S2 N1 108.55(18) . . ?
O4 S2 C51 104.63(17) . . ?
O3 S2 C51 103.14(19) . . ?
N1 S2 C51 102.75(18) . . ?


# start Validation Reply Form
_vrf_PLAT971_B                   
;
PROBLEM:  Check Calcd Resid. Dens.  0.86Ang From Au2        2.55 eA-3  ,
RESPONSE: The residual density is close to the gold atom.
;
# end Validation Reply Form

# END of CIF

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2298252'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C54 H85 Au2 B2 P2, C2 F6 N O4 S2'
_chemical_formula_sum            'C56 H85 Au2 B2 F6 N O4 P2 S2'
_chemical_formula_weight         1491.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8707(11)
_cell_length_b                   11.6793(12)
_cell_length_c                   48.430(5)
_cell_angle_alpha                89.013(2)
_cell_angle_beta                 86.081(2)
_cell_angle_gamma                85.987(2)
_cell_volume                     6118.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6841
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      22.77

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             2976

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_number            89767
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         0.843
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             24972
_reflns_number_gt                14681
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+34.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24972
_refine_ls_number_parameters     1628
_refine_ls_number_restraints     1144
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.189

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.35133(3) 0.21502(3) 0.40062(2) 0.02531(10) Uani 1 1 d . . . . .
Au2 Au 0.36449(3) 0.22476(3) 0.34295(2) 0.02489(10) Uani 1 1 d . . . . .
Au3 Au 0.61573(3) 0.71525(3) 0.15694(2) 0.02251(10) Uani 1 1 d . . . . .
Au4 Au 0.62182(3) 0.70729(3) 0.09922(2) 0.02330(10) Uani 1 1 d . . . . .
B1 B 0.1978(11) 0.2100(10) 0.4596(2) 0.030(3) Uani 1 1 d . . . . .
B2 B 0.2208(10) 0.2792(9) 0.2893(2) 0.022(3) Uani 1 1 d . . . . .
B3 B 0.7726(11) 0.7358(10) 0.2092(2) 0.028(3) Uani 1 1 d . . . . .
B4 B 0.7709(11) 0.7040(10) 0.0404(2) 0.028(3) Uani 1 1 d . . . . .
C1 C 0.4310(8) 0.2539(9) 0.46859(19) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.5142(10) 0.2824(9) 0.4879(2) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.598227 0.290125 0.48189 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4766(11) 0.2995(10) 0.5155(2) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.533487 0.318821 0.528387 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3527(10) 0.2877(9) 0.5237(2) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.324282 0.299679 0.542526 0.05 Uiso 1 1 calc R U . . .
C5 C 0.2709(10) 0.2587(9) 0.5048(2) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.187414 0.249711 0.511098 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3057(10) 0.2422(8) 0.4771(2) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.1761(9) 0.0795(9) 0.4564(2) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.2338 0.054508 0.440352 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2148(10) -0.0014(8) 0.4801(2) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.299774 0.013537 0.484519 0.042 Uiso 1 1 calc R U . . .
H8B H 0.1593 0.01633 0.4968 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2109(11) -0.1280(9) 0.4735(2) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.274767 -0.148803 0.458571 0.055 Uiso 1 1 calc R U . . .
H9B H 0.230423 -0.174709 0.490133 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0849(11) -0.1555(9) 0.4646(2) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.087748 -0.236766 0.458947 0.057 Uiso 1 1 calc R U . . .
H10B H 0.022443 -0.144545 0.480353 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0479(11) -0.0780(9) 0.4406(2) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.10665 -0.093803 0.424307 0.049 Uiso 1 1 calc R U . . .
H11B H -0.03548 -0.094992 0.435438 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0475(10) 0.0472(9) 0.4481(2) 0.038(3) Uani 1 1 d . . . . .
H12A H -0.014673 0.063621 0.463649 0.046 Uiso 1 1 calc R U . . .
H12B H 0.023135 0.095378 0.43206 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1085(9) 0.3087(8) 0.4482(2) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.075527 0.279814 0.430992 0.036 Uiso 1 1 calc R U . . .
C14 C -0.0023(10) 0.3313(9) 0.4695(2) 0.039(3) Uani 1 1 d . . . . .
H14A H -0.041972 0.258592 0.473586 0.047 Uiso 1 1 calc R U . . .
H14B H 0.02773 0.358362 0.48689 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0982(10) 0.4209(10) 0.4589(2) 0.050(3) Uani 1 1 d . . . . .
H15A H -0.133244 0.390969 0.442365 0.06 Uiso 1 1 calc R U . . .
H15B H -0.166402 0.434031 0.47336 0.06 Uiso 1 1 calc R U . . .
C16 C -0.0426(11) 0.5341(10) 0.4515(3) 0.052(3) Uani 1 1 d . . . . .
H16A H -0.014867 0.5685 0.468378 0.063 Uiso 1 1 calc R U . . .
H16B H -0.105844 0.588273 0.443757 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0677(11) 0.5137(9) 0.4302(2) 0.051(3) Uani 1 1 d . . . . .
H17A H 0.038166 0.488111 0.412562 0.061 Uiso 1 1 calc R U . . .
H17B H 0.107972 0.586412 0.426513 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1618(10) 0.4224(9) 0.4409(2) 0.044(3) Uani 1 1 d . . . . .
H18A H 0.230656 0.40964 0.426572 0.053 Uiso 1 1 calc R U . . .
H18B H 0.196392 0.452069 0.457525 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5976(9) 0.1011(9) 0.4317(2) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.617717 0.08388 0.411639 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5330(11) 0.0003(9) 0.4442(3) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.584017 -0.07079 0.440241 0.079 Uiso 1 1 calc R U . . .
H20B H 0.452921 -0.003536 0.436248 0.079 Uiso 1 1 calc R U . . .
H20C H 0.52011 0.009815 0.464291 0.079 Uiso 1 1 calc R U . . .
C21 C 0.7195(10) 0.1123(10) 0.4446(3) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.70364 0.130565 0.464204 0.078 Uiso 1 1 calc R U . . .
H21B H 0.76339 0.173727 0.435084 0.078 Uiso 1 1 calc R U . . .
H21C H 0.770117 0.039663 0.442708 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5847(10) 0.3538(9) 0.4249(2) 0.039(3) Uani 1 1 d . . . . .
H22 H 0.65132 0.353122 0.438112 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6448(11) 0.3414(11) 0.3957(2) 0.056(4) Uani 1 1 d . . . . .
H23A H 0.580558 0.34295 0.38245 0.083 Uiso 1 1 calc R U . . .
H23B H 0.694793 0.268319 0.394318 0.083 Uiso 1 1 calc R U . . .
H23C H 0.697765 0.404871 0.391621 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5035(11) 0.4653(9) 0.4285(3) 0.056(4) Uani 1 1 d . . . . .
H24A H 0.555566 0.530633 0.427156 0.083 Uiso 1 1 calc R U . . .
H24B H 0.458192 0.46479 0.446717 0.083 Uiso 1 1 calc R U . . .
H24C H 0.444643 0.472086 0.414026 0.083 Uiso 1 1 calc R U . . .
C25 C 0.2122(8) 0.1942(8) 0.37182(19) 0.024(2) Uani 1 1 d . . . . .
C26 C 0.1772(10) 0.0802(9) 0.37206(18) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.239837 0.01917 0.371444 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0534(12) 0.0542(12) 0.3732(2) 0.055(4) Uani 1 1 d . . . . .
H27 H 0.031966 -0.023145 0.372507 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0386(11) 0.1445(15) 0.3753(2) 0.059(4) Uani 1 1 d . . . . .
H28 H -0.123298 0.128585 0.376872 0.071 Uiso 1 1 calc R U . . .
C29 C -0.0061(11) 0.2565(12) 0.3752(2) 0.050(3) Uani 1 1 d . . . . .
H29 H -0.069062 0.317246 0.376197 0.06 Uiso 1 1 calc R U . . .
C30 C 0.1157(9) 0.2821(10) 0.3738(2) 0.038(3) Uani 1 1 d . . . . .
H30 H 0.135459 0.359994 0.37415 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4643(9) 0.2600(8) 0.27341(19) 0.025(2) Uani 1 1 d . . . . .
C32 C 0.5546(10) 0.2509(8) 0.2516(2) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.639486 0.244569 0.255298 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5218(10) 0.2511(8) 0.2247(2) 0.034(3) Uani 1 1 d . . . . .
H33 H 0.584208 0.242819 0.210026 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4004(10) 0.2632(8) 0.2189(2) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.377789 0.264854 0.200262 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3130(10) 0.2726(8) 0.2402(2) 0.033(3) Uani 1 1 d . . . . .
H35 H 0.22892 0.282172 0.235856 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3390(8) 0.2692(8) 0.26839(18) 0.021(2) Uani 1 1 d . . . . .
C37 C 0.1701(9) 0.4011(8) 0.2996(2) 0.028(2) Uani 1 1 d . . . . .
H37 H 0.214785 0.411835 0.31663 0.033 Uiso 1 1 calc R U . . .
C38 C 0.0331(10) 0.4169(8) 0.3097(2) 0.037(3) Uani 1 1 d . . . . .
H38A H -0.018216 0.413996 0.293642 0.045 Uiso 1 1 calc R U . . .
H38B H 0.012501 0.352733 0.32242 0.045 Uiso 1 1 calc R U . . .
C39 C 0.0021(12) 0.5301(9) 0.3246(3) 0.058(4) Uani 1 1 d . . . . .
H39A H -0.087485 0.537686 0.330036 0.07 Uiso 1 1 calc R U . . .
H39B H 0.04729 0.529951 0.341645 0.07 Uiso 1 1 calc R U . . .
C40 C 0.0359(12) 0.6319(10) 0.3066(3) 0.057(4) Uani 1 1 d . . . . .
H40A H -0.018254 0.639042 0.29094 0.068 Uiso 1 1 calc R U . . .
H40B H 0.021694 0.70291 0.317584 0.068 Uiso 1 1 calc R U . . .
C41 C 0.1671(12) 0.6197(9) 0.2957(2) 0.049(3) Uani 1 1 d . . . . .
H41A H 0.220997 0.626686 0.311136 0.059 Uiso 1 1 calc R U . . .
H41B H 0.182903 0.682995 0.282328 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2009(11) 0.5050(9) 0.2813(2) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.290537 0.499359 0.275861 0.052 Uiso 1 1 calc R U . . .
H42B H 0.156046 0.503082 0.264253 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1505(8) 0.1670(8) 0.2959(2) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.110505 0.17282 0.315052 0.029 Uiso 1 1 calc R U . . .
C44 C 0.2300(9) 0.0540(8) 0.2937(2) 0.035(3) Uani 1 1 d . . . . .
H44A H 0.294402 0.053723 0.307237 0.042 Uiso 1 1 calc R U . . .
H44B H 0.272112 0.048241 0.274971 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1525(10) -0.0519(9) 0.2994(2) 0.040(3) Uani 1 1 d . . . . .
H45A H 0.206684 -0.123272 0.296869 0.048 Uiso 1 1 calc R U . . .
H45B H 0.116614 -0.050608 0.318709 0.048 Uiso 1 1 calc R U . . .
C46 C 0.0495(10) -0.0507(9) 0.2796(3) 0.045(3) Uani 1 1 d . . . . .
H46A H 0.085688 -0.058892 0.260383 0.054 Uiso 1 1 calc R U . . .
H46B H -0.001574 -0.116471 0.283941 0.054 Uiso 1 1 calc R U . . .
C47 C -0.0309(10) 0.0599(9) 0.2821(2) 0.046(3) Uani 1 1 d . . . . .
H47A H -0.070178 0.066505 0.301096 0.055 Uiso 1 1 calc R U . . .
H47B H -0.097137 0.059554 0.26905 0.055 Uiso 1 1 calc R U . . .
C48 C 0.0483(10) 0.1640(8) 0.2755(2) 0.037(3) Uani 1 1 d . . . . .
H48A H 0.086068 0.158173 0.256314 0.045 Uiso 1 1 calc R U . . .
H48B H -0.005347 0.23608 0.276803 0.045 Uiso 1 1 calc R U . . .
C49 C 0.6379(10) 0.1398(9) 0.3085(2) 0.033(3) Uani 1 1 d . . . . .
H49 H 0.705055 0.1607 0.294559 0.04 Uiso 1 1 calc R U . . .
C50 C 0.6924(10) 0.1271(10) 0.3370(2) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.62754 0.107296 0.350979 0.075 Uiso 1 1 calc R U . . .
H50B H 0.725005 0.19967 0.341862 0.075 Uiso 1 1 calc R U . . .
H50C H 0.759215 0.06618 0.336304 0.075 Uiso 1 1 calc R U . . .
C51 C 0.5914(11) 0.0255(9) 0.3001(2) 0.047(3) Uani 1 1 d . . . . .
H51A H 0.660037 -0.033698 0.299428 0.07 Uiso 1 1 calc R U . . .
H51B H 0.558068 0.033933 0.281845 0.07 Uiso 1 1 calc R U . . .
H51C H 0.526343 0.002935 0.313738 0.07 Uiso 1 1 calc R U . . .
C52 C 0.5873(9) 0.3883(9) 0.3150(2) 0.030(2) Uani 1 1 d . . . . .
H52 H 0.627643 0.375535 0.332885 0.036 Uiso 1 1 calc R U . . .
C53 C 0.4918(10) 0.4870(9) 0.3201(3) 0.052(3) Uani 1 1 d . . . . .
H53A H 0.531346 0.552888 0.326846 0.077 Uiso 1 1 calc R U . . .
H53B H 0.427767 0.463977 0.333874 0.077 Uiso 1 1 calc R U . . .
H53C H 0.454102 0.50816 0.302709 0.077 Uiso 1 1 calc R U . . .
C54 C 0.6902(11) 0.4179(10) 0.2937(3) 0.054(3) Uani 1 1 d . . . . .
H54A H 0.654258 0.443031 0.276385 0.08 Uiso 1 1 calc R U . . .
H54B H 0.746918 0.349918 0.290235 0.08 Uiso 1 1 calc R U . . .
H54C H 0.735502 0.479712 0.300686 0.08 Uiso 1 1 calc R U . . .
C55 C 0.5296(9) 0.7547(7) 0.22680(18) 0.023(2) Uani 1 1 d . . . . .
C56 C 0.4438(10) 0.7583(9) 0.2503(2) 0.036(3) Uani 1 1 d . . . . .
H56 H 0.357871 0.763399 0.247576 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4811(10) 0.7547(9) 0.2769(2) 0.039(3) Uani 1 1 d . . . . .
H57 H 0.421442 0.759464 0.292189 0.047 Uiso 1 1 calc R U . . .
C58 C 0.6051(10) 0.7441(8) 0.2813(2) 0.033(3) Uani 1 1 d . . . . .
H58 H 0.632084 0.740659 0.299548 0.04 Uiso 1 1 calc R U . . .
C59 C 0.6897(10) 0.7385(8) 0.2587(2) 0.030(2) Uani 1 1 d . . . . .
H59 H 0.774989 0.730192 0.262008 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6572(9) 0.7445(7) 0.23115(18) 0.022(2) Uani 1 1 d . . . . .
C61 C 0.8382(8) 0.6154(7) 0.20191(19) 0.023(2) Uani 1 1 d . . . . .
H61 H 0.875636 0.619849 0.182507 0.028 Uiso 1 1 calc R U . . .
C62 C 0.9462(10) 0.5898(9) 0.2215(2) 0.044(3) Uani 1 1 d . . . . .
H62A H 1.00142 0.653872 0.220292 0.052 Uiso 1 1 calc R U . . .
H62B H 0.91184 0.583457 0.240888 0.052 Uiso 1 1 calc R U . . .
C63 C 1.0201(11) 0.4778(9) 0.2132(3) 0.051(3) Uani 1 1 d . . . . .
H63A H 1.054282 0.484171 0.193795 0.062 Uiso 1 1 calc R U . . .
H63B H 1.090112 0.46411 0.225158 0.062 Uiso 1 1 calc R U . . .
C64 C 0.9379(11) 0.3773(9) 0.2161(2) 0.049(3) Uani 1 1 d . . . . .
H64A H 0.904523 0.369789 0.235493 0.058 Uiso 1 1 calc R U . . .
H64B H 0.986677 0.30515 0.210911 0.058 Uiso 1 1 calc R U . . .
C65 C 0.8312(10) 0.3988(8) 0.1969(2) 0.039(3) Uani 1 1 d . . . . .
H65A H 0.775715 0.335041 0.199104 0.047 Uiso 1 1 calc R U . . .
H65B H 0.864928 0.400653 0.17742 0.047 Uiso 1 1 calc R U . . .
C66 C 0.7570(9) 0.5131(8) 0.2038(2) 0.034(3) Uani 1 1 d . . . . .
H66A H 0.690811 0.525949 0.190792 0.041 Uiso 1 1 calc R U . . .
H66B H 0.717253 0.508197 0.222742 0.041 Uiso 1 1 calc R U . . .
C67 C 0.8261(9) 0.8529(7) 0.19949(19) 0.023(2) Uani 1 1 d . . . . .
H67 H 0.781404 0.875217 0.182635 0.027 Uiso 1 1 calc R U . . .
C68 C 0.7988(10) 0.9548(8) 0.2185(2) 0.036(3) Uani 1 1 d . . . . .
H68A H 0.846935 0.942488 0.23504 0.043 Uiso 1 1 calc R U . . .
H68B H 0.710031 0.959344 0.224763 0.043 Uiso 1 1 calc R U . . .
C69 C 0.8303(11) 1.0697(8) 0.2045(3) 0.046(3) Uani 1 1 d . . . . .
H69A H 0.77541 1.08714 0.189284 0.055 Uiso 1 1 calc R U . . .
H69B H 0.815544 1.132099 0.218193 0.055 Uiso 1 1 calc R U . . .
C70 C 0.9646(11) 1.0649(9) 0.1931(3) 0.053(3) Uani 1 1 d . . . . .
H70A H 0.980071 1.136351 0.182494 0.063 Uiso 1 1 calc R U . . .
H70B H 1.019555 1.059588 0.208597 0.063 Uiso 1 1 calc R U . . .
C71 C 0.9944(10) 0.9620(9) 0.1743(2) 0.042(3) Uani 1 1 d . . . . .
H71A H 0.946582 0.971724 0.157646 0.051 Uiso 1 1 calc R U . . .
H71B H 1.083391 0.957246 0.168243 0.051 Uiso 1 1 calc R U . . .
C72 C 0.9625(9) 0.8522(9) 0.1895(2) 0.039(3) Uani 1 1 d . . . . .
H72A H 1.013496 0.841395 0.205662 0.047 Uiso 1 1 calc R U . . .
H72B H 0.983524 0.786395 0.177056 0.047 Uiso 1 1 calc R U . . .
C73 C 0.3474(9) 0.6627(8) 0.1942(2) 0.030(2) Uani 1 1 d . . . . .
H73 H 0.284902 0.690864 0.209079 0.036 Uiso 1 1 calc R U . . .
C74 C 0.3935(11) 0.5425(9) 0.2022(2) 0.046(3) Uani 1 1 d . . . . .
H74A H 0.325843 0.491369 0.20199 0.068 Uiso 1 1 calc R U . . .
H74B H 0.423602 0.542854 0.220796 0.068 Uiso 1 1 calc R U . . .
H74C H 0.461026 0.515296 0.188948 0.068 Uiso 1 1 calc R U . . .
C75 C 0.2836(10) 0.6636(9) 0.1677(2) 0.047(3) Uani 1 1 d . . . . .
H75A H 0.343817 0.641349 0.152387 0.071 Uiso 1 1 calc R U . . .
H75B H 0.246554 0.74092 0.164106 0.071 Uiso 1 1 calc R U . . .
H75C H 0.218759 0.609181 0.169187 0.071 Uiso 1 1 calc R U . . .
C76 C 0.4029(8) 0.9047(8) 0.1856(2) 0.026(2) Uani 1 1 d . . . . .
H76 H 0.357638 0.899415 0.168392 0.031 Uiso 1 1 calc R U . . .
C77 C 0.5015(11) 0.9899(9) 0.1792(2) 0.051(3) Uani 1 1 d . . . . .
H77A H 0.462148 1.063446 0.173264 0.076 Uiso 1 1 calc R U . . .
H77B H 0.560216 0.959826 0.164375 0.076 Uiso 1 1 calc R U . . .
H77C H 0.54543 1.001087 0.19584 0.076 Uiso 1 1 calc R U . . .
C78 C 0.3073(10) 0.9531(9) 0.2083(2) 0.044(3) Uani 1 1 d . . . . .
H78A H 0.349592 0.968863 0.224918 0.067 Uiso 1 1 calc R U . . .
H78B H 0.24601 0.896799 0.212794 0.067 Uiso 1 1 calc R U . . .
H78C H 0.26572 1.024361 0.201586 0.067 Uiso 1 1 calc R U . . .
C79 C 0.7703(9) 0.6751(8) 0.12674(19) 0.026(2) Uani 1 1 d . . . . .
C80 C 0.8512(9) 0.7636(9) 0.12427(19) 0.031(2) Uani 1 1 d . . . . .
H80 H 0.819924 0.84157 0.123713 0.037 Uiso 1 1 calc R U . . .
C81 C 0.9795(10) 0.7351(10) 0.1226(2) 0.039(3) Uani 1 1 d . . . . .
H81 H 1.036 0.793725 0.121077 0.047 Uiso 1 1 calc R U . . .
C82 C 1.0225(10) 0.6196(12) 0.1233(2) 0.048(3) Uani 1 1 d . . . . .
H82 H 1.108981 0.599853 0.121757 0.058 Uiso 1 1 calc R U . . .
C83 C 0.9424(10) 0.5349(11) 0.1261(2) 0.043(3) Uani 1 1 d . . . . .
H83 H 0.973728 0.457078 0.127006 0.052 Uiso 1 1 calc R U . . .
C84 C 0.8160(10) 0.5607(9) 0.1276(2) 0.032(2) Uani 1 1 d . . . . .
H84 H 0.760852 0.500986 0.129298 0.039 Uiso 1 1 calc R U . . .
C85 C 0.5309(9) 0.7571(8) 0.03176(19) 0.025(2) Uani 1 1 d . . . . .
C86 C 0.4425(10) 0.7931(9) 0.0129(2) 0.037(3) Uani 1 1 d . . . . .
H86 H 0.358352 0.807041 0.019281 0.045 Uiso 1 1 calc R U . . .
C87 C 0.4766(11) 0.8085(10) -0.0148(2) 0.044(2) Uani 1 1 d . . . . .
H87 H 0.416822 0.833674 -0.027382 0.053 Uiso 1 1 calc R U . . .
C88 C 0.5990(11) 0.7866(10) -0.0239(2) 0.044(2) Uani 1 1 d . . . . .
H88 H 0.623411 0.794716 -0.043037 0.053 Uiso 1 1 calc R U . . .
C89 C 0.6835(10) 0.7541(9) -0.0059(2) 0.037(3) Uani 1 1 d . . . . .
H89 H 0.767232 0.740831 -0.012721 0.044 Uiso 1 1 calc R U . . .
C90 C 0.6543(10) 0.7388(8) 0.02221(19) 0.029(2) Uani 1 1 d . . . . .
C91 C 0.8098(9) 0.5731(8) 0.04401(19) 0.027(2) Uani 1 1 d . . . . .
H91 H 0.753934 0.547021 0.059797 0.033 Uiso 1 1 calc R U . . .
C92 C 0.7868(10) 0.4942(8) 0.0199(2) 0.034(3) Uani 1 1 d . . . . .
H92A H 0.700475 0.509236 0.014761 0.041 Uiso 1 1 calc R U . . .
H92B H 0.842162 0.512921 0.003609 0.041 Uiso 1 1 calc R U . . .
C93 C 0.8090(10) 0.3670(9) 0.0272(2) 0.044(3) Uani 1 1 d . . . . .
H93A H 0.746857 0.34565 0.041955 0.053 Uiso 1 1 calc R U . . .
H93B H 0.798713 0.320448 0.010736 0.053 Uiso 1 1 calc R U . . .
C94 C 0.9374(10) 0.3407(8) 0.0370(2) 0.045(3) Uani 1 1 d . . . . .
H94A H 0.999461 0.35383 0.021543 0.054 Uiso 1 1 calc R U . . .
H94B H 0.947193 0.258854 0.042626 0.054 Uiso 1 1 calc R U . . .
C95 C 0.9602(10) 0.4153(8) 0.0612(2) 0.033(3) Uani 1 1 d . . . . .
H95A H 1.045584 0.39814 0.066762 0.039 Uiso 1 1 calc R U . . .
H95B H 0.902358 0.398146 0.077165 0.039 Uiso 1 1 calc R U . . .
C96 C 0.9419(10) 0.5420(8) 0.0531(2) 0.034(3) Uani 1 1 d . . . . .
H96A H 1.002903 0.559533 0.037796 0.041 Uiso 1 1 calc R U . . .
H96B H 0.956911 0.589619 0.069116 0.041 Uiso 1 1 calc R U . . .
C97 C 0.8509(9) 0.8017(8) 0.05010(19) 0.027(2) Uani 1 1 d . . . . .
H97 H 0.888777 0.772766 0.067358 0.033 Uiso 1 1 calc R U . . .
C98 C 0.9582(10) 0.8167(9) 0.0282(2) 0.042(3) Uani 1 1 d . . . . .
H98A H 1.002393 0.741094 0.024302 0.051 Uiso 1 1 calc R U . . .
H98B H 0.924769 0.846824 0.010801 0.051 Uiso 1 1 calc R U . . .
C99 C 1.0482(10) 0.8985(9) 0.0380(3) 0.047(3) Uani 1 1 d . . . . .
H99A H 1.086509 0.86549 0.054594 0.057 Uiso 1 1 calc R U . . .
H99B H 1.114819 0.908056 0.023327 0.057 Uiso 1 1 calc R U . . .
C100 C 0.9835(11) 1.0146(9) 0.0450(3) 0.050(3) Uani 1 1 d . . . . .
H10C H 0.953363 1.051284 0.027875 0.06 Uiso 1 1 calc R U . . .
H10D H 1.043265 1.064517 0.052305 0.06 Uiso 1 1 calc R U . . .
C101 C 0.8739(11) 1.0041(9) 0.0664(3) 0.053(4) Uani 1 1 d . . . . .
H10E H 0.905102 0.977391 0.084352 0.064 Uiso 1 1 calc R U . . .
H10F H 0.829655 1.080399 0.069279 0.064 Uiso 1 1 calc R U . . .
C102 C 0.7840(10) 0.9195(8) 0.0570(2) 0.041(3) Uani 1 1 d . . . . .
H10G H 0.744527 0.951202 0.040411 0.049 Uiso 1 1 calc R U . . .
H10H H 0.718078 0.909798 0.071827 0.049 Uiso 1 1 calc R U . . .
C103 C 0.3870(10) 0.6057(9) 0.0683(2) 0.035(3) Uani 1 1 d . . . . .
H103 H 0.369659 0.585145 0.088245 0.042 Uiso 1 1 calc R U . . .
C104 C 0.4645(10) 0.5039(9) 0.0553(2) 0.045(3) Uani 1 1 d . . . . .
H10I H 0.418681 0.43469 0.057587 0.067 Uiso 1 1 calc R U . . .
H10J H 0.542306 0.492329 0.064355 0.067 Uiso 1 1 calc R U . . .
H10K H 0.482206 0.519522 0.035499 0.067 Uiso 1 1 calc R U . . .
C105 C 0.2623(10) 0.6176(10) 0.0554(3) 0.051(3) Uani 1 1 d . . . . .
H10L H 0.275461 0.6282 0.035362 0.076 Uiso 1 1 calc R U . . .
H10M H 0.213055 0.684253 0.063289 0.076 Uiso 1 1 calc R U . . .
H10N H 0.218337 0.548159 0.059412 0.076 Uiso 1 1 calc R U . . .
C106 C 0.3690(9) 0.8576(8) 0.0767(2) 0.035(3) Uani 1 1 d . . . . .
H106 H 0.303561 0.863925 0.063072 0.042 Uiso 1 1 calc R U . . .
C107 C 0.4373(11) 0.9656(9) 0.0748(3) 0.054(4) Uani 1 1 d . . . . .
H10O H 0.379421 1.031806 0.079339 0.081 Uiso 1 1 calc R U . . .
H10P H 0.474627 0.974878 0.055994 0.081 Uiso 1 1 calc R U . . .
H10Q H 0.502264 0.960386 0.087948 0.081 Uiso 1 1 calc R U . . .
C108 C 0.3067(10) 0.8373(9) 0.1059(2) 0.044(3) Uani 1 1 d . . . . .
H10R H 0.370378 0.823607 0.119171 0.067 Uiso 1 1 calc R U . . .
H10S H 0.257298 0.770323 0.105612 0.067 Uiso 1 1 calc R U . . .
H10T H 0.252946 0.905099 0.111385 0.067 Uiso 1 1 calc R U . . .
F1 F 0.346(3) 0.6352(19) 0.3731(7) 0.094(5) Uani 0.448(11) 1 d D U P A 1
F2 F 0.371(2) 0.7126(19) 0.4120(4) 0.102(4) Uani 0.448(11) 1 d D U P A 1
F3 F 0.2363(17) 0.7887(19) 0.3858(5) 0.091(4) Uani 0.448(11) 1 d D U P A 1
C109 C 0.347(2) 0.736(2) 0.3839(5) 0.084(3) Uani 0.448(11) 1 d D U P A 1
O1 O 0.429(3) 0.933(2) 0.3832(7) 0.088(5) Uani 0.448(11) 1 d D U P A 1
S1 S 0.4620(14) 0.8255(16) 0.3697(4) 0.083(2) Uani 0.448(11) 1 d D U P A 1
O2 O 0.419(3) 0.828(2) 0.3419(4) 0.106(5) Uani 0.448(11) 1 d D U P A 1
N1 N 0.5828(19) 0.783(2) 0.3869(6) 0.086(3) Uani 0.448(11) 1 d D U P A 1
S2 S 0.6880(14) 0.7021(13) 0.3759(4) 0.078(2) Uani 0.448(11) 1 d D U P A 1
O3 O 0.733(2) 0.6184(18) 0.4000(5) 0.094(5) Uani 0.448(11) 1 d D U P A 1
O4 O 0.695(2) 0.646(2) 0.3517(5) 0.088(5) Uani 0.448(11) 1 d D U P A 1
C110 C 0.813(2) 0.793(2) 0.3771(6) 0.083(3) Uani 0.448(11) 1 d D U P A 1
F4 F 0.800(2) 0.8631(18) 0.3522(5) 0.105(4) Uani 0.448(11) 1 d D U P A 1
F5 F 0.9250(17) 0.7358(18) 0.3699(5) 0.080(4) Uani 0.448(11) 1 d D U P A 1
F6 F 0.8143(18) 0.8606(18) 0.3967(4) 0.093(4) Uani 0.448(11) 1 d D U P A 1
F1' F 0.373(2) 0.6261(16) 0.3771(5) 0.091(4) Uani 0.552(11) 1 d D U P A 2
F2' F 0.3154(17) 0.7495(17) 0.4083(4) 0.100(4) Uani 0.552(11) 1 d D U P A 2
F3' F 0.2471(15) 0.7752(15) 0.3691(4) 0.090(4) Uani 0.552(11) 1 d D U P A 2
C119 C 0.3494(19) 0.737(2) 0.3792(5) 0.084(3) Uani 0.552(11) 1 d D U P A 2
O1' O 0.464(2) 0.9259(16) 0.3812(6) 0.086(5) Uani 0.552(11) 1 d D U P A 2
S1' S 0.4807(11) 0.8153(13) 0.3714(3) 0.0811(19) Uani 0.552(11) 1 d D U P A 2
O2' O 0.509(2) 0.7895(17) 0.3423(4) 0.097(4) Uani 0.552(11) 1 d D U P A 2
N1' N 0.5737(17) 0.7437(18) 0.3938(4) 0.087(3) Uani 0.552(11) 1 d D U P A 2
S2' S 0.6959(11) 0.6936(10) 0.3807(3) 0.0694(19) Uani 0.552(11) 1 d D U P A 2
O3' O 0.756(2) 0.669(2) 0.4099(4) 0.117(5) Uani 0.552(11) 1 d D U P A 2
O4' O 0.719(2) 0.6020(15) 0.3646(5) 0.093(5) Uani 0.552(11) 1 d D U P A 2
C120 C 0.791(2) 0.8081(17) 0.3726(5) 0.084(3) Uani 0.552(11) 1 d D U P A 2
F4' F 0.806(2) 0.8118(17) 0.3425(4) 0.111(4) Uani 0.552(11) 1 d D U P A 2
F5' F 0.9142(16) 0.7712(17) 0.3770(5) 0.095(4) Uani 0.552(11) 1 d D U P A 2
F6' F 0.7668(17) 0.9074(12) 0.3816(4) 0.099(4) Uani 0.552(11) 1 d D U P A 2
F7 F 0.0805(9) 0.2429(12) 0.1304(3) 0.090(4) Uani 0.828(9) 1 d D U P B 1
F8 F 0.2216(14) 0.1193(9) 0.1407(3) 0.101(5) Uani 0.828(9) 1 d D U P B 1
F9 F 0.1825(12) 0.2595(12) 0.1654(2) 0.114(4) Uani 0.828(9) 1 d D U P B 1
C111 C 0.1920(15) 0.2253(14) 0.1389(4) 0.065(4) Uani 0.828(9) 1 d D U P B 1
S3 S 0.2988(4) 0.3084(4) 0.11822(12) 0.0568(15) Uani 0.828(9) 1 d D U P B 1
O5 O 0.2546(17) 0.4258(11) 0.1214(3) 0.085(5) Uani 0.828(9) 1 d D U P B 1
O6 O 0.2962(18) 0.2644(14) 0.0921(3) 0.119(6) Uani 0.828(9) 1 d D U P B 1
N2 N 0.4145(11) 0.2733(13) 0.1358(4) 0.083(4) Uani 0.828(9) 1 d D U P B 1
S4 S 0.5353(6) 0.3288(6) 0.13336(13) 0.0494(15) Uani 0.828(9) 1 d D U P B 1
O7 O 0.5932(14) 0.3166(12) 0.1597(2) 0.091(4) Uani 0.828(9) 1 d D U P B 1
O8 O 0.5358(12) 0.4360(8) 0.1194(2) 0.059(3) Uani 0.828(9) 1 d D U P B 1
C112 C 0.6414(16) 0.2266(14) 0.1132(3) 0.061(4) Uani 0.828(9) 1 d D U P B 1
F10 F 0.6456(15) 0.1235(10) 0.1230(3) 0.085(5) Uani 0.828(9) 1 d D U P B 1
F11 F 0.7522(10) 0.2645(15) 0.1122(4) 0.116(6) Uani 0.828(9) 1 d D U P B 1
F12 F 0.6051(15) 0.2273(14) 0.0874(2) 0.110(5) Uani 0.828(9) 1 d D U P B 1
F7' F 0.263(5) 0.199(4) 0.0931(8) 0.117(14) Uani 0.172(9) 1 d D U P B 2
F8' F 0.248(7) 0.109(3) 0.1311(12) 0.101(15) Uani 0.172(9) 1 d D U P B 2
F9' F 0.098(4) 0.210(6) 0.1179(14) 0.105(15) Uani 0.172(9) 1 d D U P B 2
C121 C 0.221(4) 0.203(3) 0.1190(9) 0.082(8) Uani 0.172(9) 1 d D U P B 2
S3' S 0.272(2) 0.328(2) 0.1351(6) 0.080(6) Uani 0.172(9) 1 d D U P B 2
O5' O 0.193(5) 0.351(5) 0.1594(9) 0.112(16) Uani 0.172(9) 1 d D U P B 2
O6' O 0.264(8) 0.409(4) 0.1141(12) 0.108(17) Uani 0.172(9) 1 d D U P B 2
N2' N 0.403(3) 0.270(4) 0.1417(11) 0.068(7) Uani 0.172(9) 1 d D U P B 2
S4' S 0.531(3) 0.311(3) 0.1378(7) 0.059(6) Uani 0.172(9) 1 d D U P B 2
O7' O 0.606(5) 0.249(5) 0.1582(9) 0.100(13) Uani 0.172(9) 1 d D U P B 2
O8' O 0.546(6) 0.427(4) 0.1305(12) 0.059(3) Uani 0.172(9) 1 d D U P B 2
C122 C 0.604(4) 0.228(4) 0.1080(8) 0.071(9) Uani 0.172(9) 1 d D U P B 2
F10' F 0.621(7) 0.121(4) 0.1142(11) 0.058(12) Uani 0.172(9) 1 d D U P B 2
F11' F 0.711(4) 0.270(5) 0.1015(11) 0.067(12) Uani 0.172(9) 1 d D U P B 2
F12' F 0.531(6) 0.248(5) 0.0872(9) 0.095(14) Uani 0.172(9) 1 d D U P B 2
P1 P 0.4911(2) 0.2318(2) 0.43317(5) 0.0268(6) Uani 1 1 d . . . . .
P2 P 0.5136(2) 0.2540(2) 0.30867(5) 0.0258(6) Uani 1 1 d . . . . .
P3 P 0.4731(2) 0.7602(2) 0.19245(5) 0.0238(6) Uani 1 1 d . . . . .
P4 P 0.4768(2) 0.7329(2) 0.06754(5) 0.0260(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C25 2.155(9) . ?
Au1 P1 2.282(3) . ?
Au1 Au2 2.7874(6) . ?
Au2 C25 2.139(9) . ?
Au2 P2 2.278(3) . ?
Au3 C79 2.181(10) . ?
Au3 P3 2.278(3) . ?
Au3 Au4 2.7946(6) . ?
Au4 C79 2.171(9) . ?
Au4 P4 2.275(3) . ?
B1 C6 1.566(15) . ?
B1 C7 1.570(15) . ?
B1 C13 1.571(15) . ?
B2 C37 1.568(13) . ?
B2 C36 1.578(14) . ?
B2 C43 1.580(14) . ?
B3 C61 1.566(14) . ?
B3 C67 1.575(14) . ?
B3 C60 1.588(15) . ?
B4 C91 1.568(14) . ?
B4 C97 1.580(14) . ?
B4 C90 1.616(15) . ?
C1 C2 1.404(13) . ?
C1 C6 1.411(13) . ?
C1 P1 1.810(10) . ?
C2 C3 1.383(14) . ?
C2 H2 0.95 . ?
C3 C4 1.394(15) . ?
C3 H3 0.95 . ?
C4 C5 1.382(14) . ?
C4 H4 0.95 . ?
C5 C6 1.381(13) . ?
C5 H5 0.95 . ?
C7 C8 1.536(13) . ?
C7 C12 1.555(13) . ?
C7 H7 1 . ?
C8 C9 1.522(13) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.522(15) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.521(14) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.513(13) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.513(13) . ?
C13 C14 1.543(13) . ?
C13 H13 1 . ?
C14 C15 1.530(14) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.520(15) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.538(15) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.533(14) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.511(14) . ?
C19 C21 1.517(13) . ?
C19 P1 1.850(11) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.518(14) . ?
C22 C24 1.527(15) . ?
C22 P1 1.831(11) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.409(13) . ?
C25 C30 1.414(13) . ?
C26 C27 1.398(15) . ?
C26 H26 0.95 . ?
C27 C28 1.402(17) . ?
C27 H27 0.95 . ?
C28 C29 1.379(17) . ?
C28 H28 0.95 . ?
C29 C30 1.374(15) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.393(13) . ?
C31 C36 1.397(13) . ?
C31 P2 1.823(10) . ?
C32 C33 1.372(13) . ?
C32 H32 0.95 . ?
C33 C34 1.366(14) . ?
C33 H33 0.95 . ?
C34 C35 1.354(13) . ?
C34 H34 0.95 . ?
C35 C36 1.414(13) . ?
C35 H35 0.95 . ?
C37 C42 1.531(13) . ?
C37 C38 1.535(13) . ?
C37 H37 1 . ?
C38 C39 1.523(13) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.512(16) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.485(16) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.530(14) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.527(13) . ?
C43 C48 1.539(13) . ?
C43 H43 1 . ?
C44 C45 1.555(13) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.521(14) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.509(14) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.555(14) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C51 1.531(13) . ?
C49 C50 1.540(13) . ?
C49 P2 1.830(10) . ?
C49 H49 1 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 C53 1.507(14) . ?
C52 C54 1.524(13) . ?
C52 P2 1.851(9) . ?
C52 H52 1 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 C60 1.414(13) . ?
C55 C56 1.421(13) . ?
C55 P3 1.811(9) . ?
C56 C57 1.375(13) . ?
C56 H56 0.95 . ?
C57 C58 1.376(14) . ?
C57 H57 0.95 . ?
C58 C59 1.379(13) . ?
C58 H58 0.95 . ?
C59 C60 1.403(12) . ?
C59 H59 0.95 . ?
C61 C66 1.532(13) . ?
C61 C62 1.569(13) . ?
C61 H61 1 . ?
C62 C63 1.532(13) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.523(15) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.538(14) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.541(13) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.518(12) . ?
C67 C72 1.527(13) . ?
C67 H67 1 . ?
C68 C69 1.541(13) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 C70 1.524(15) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 C71 1.522(14) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 C72 1.517(14) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C75 1.500(14) . ?
C73 C74 1.510(13) . ?
C73 P3 1.836(9) . ?
C73 H73 1 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 C77 1.525(14) . ?
C76 C78 1.547(13) . ?
C76 P3 1.838(9) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C84 1.394(13) . ?
C79 C80 1.401(13) . ?
C80 C81 1.408(14) . ?
C80 H80 0.95 . ?
C81 C82 1.397(16) . ?
C81 H81 0.95 . ?
C82 C83 1.362(15) . ?
C82 H82 0.95 . ?
C83 C84 1.383(14) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C85 C90 1.392(13) . ?
C85 C86 1.410(13) . ?
C85 P4 1.815(10) . ?
C86 C87 1.376(14) . ?
C86 H86 0.95 . ?
C87 C88 1.381(15) . ?
C87 H87 0.95 . ?
C88 C89 1.341(14) . ?
C88 H88 0.95 . ?
C89 C90 1.389(13) . ?
C89 H89 0.95 . ?
C91 C92 1.544(12) . ?
C91 C96 1.549(13) . ?
C91 H91 1 . ?
C92 C93 1.528(13) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 C94 1.514(14) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
C94 C95 1.517(13) . ?
C94 H94A 0.99 . ?
C94 H94B 0.99 . ?
C95 C96 1.527(13) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 C98 1.539(13) . ?
C97 C102 1.542(13) . ?
C97 H97 1 . ?
C98 C99 1.518(14) . ?
C98 H98A 0.99 . ?
C98 H98B 0.99 . ?
C99 C100 1.516(14) . ?
C99 H99A 0.99 . ?
C99 H99B 0.99 . ?
C100 C101 1.538(15) . ?
C100 H10C 0.99 . ?
C100 H10D 0.99 . ?
C101 C102 1.534(14) . ?
C101 H10E 0.99 . ?
C101 H10F 0.99 . ?
C102 H10G 0.99 . ?
C102 H10H 0.99 . ?
C103 C105 1.527(14) . ?
C103 C104 1.527(13) . ?
C103 P4 1.833(10) . ?
C103 H103 1 . ?
C104 H10I 0.98 . ?
C104 H10J 0.98 . ?
C104 H10K 0.98 . ?
C105 H10L 0.98 . ?
C105 H10M 0.98 . ?
C105 H10N 0.98 . ?
C106 C107 1.506(13) . ?
C106 C108 1.549(13) . ?
C106 P4 1.845(10) . ?
C106 H106 1 . ?
C107 H10O 0.98 . ?
C107 H10P 0.98 . ?
C107 H10Q 0.98 . ?
C108 H10R 0.98 . ?
C108 H10S 0.98 . ?
C108 H10T 0.98 . ?
F1 C109 1.30(2) . ?
F2 C109 1.43(2) . ?
F3 C109 1.31(2) . ?
C109 S1 1.78(2) . ?
O1 S1 1.439(14) . ?
S1 O2 1.453(15) . ?
S1 N1 1.648(18) . ?
N1 S2 1.503(17) . ?
S2 O4 1.345(16) . ?
S2 O3 1.591(19) . ?
S2 C110 1.79(2) . ?
C110 F6 1.24(2) . ?
C110 F5 1.37(2) . ?
C110 F4 1.45(2) . ?
F1' C119 1.312(19) . ?
F2' C119 1.44(2) . ?
F3' C119 1.291(19) . ?
C119 S1' 1.76(2) . ?
O1' S1' 1.381(12) . ?
S1' O2' 1.453(14) . ?
S1' N1' 1.705(18) . ?
N1' S2' 1.516(16) . ?
S2' O4' 1.336(14) . ?
S2' O3' 1.609(17) . ?
S2' C120 1.770(19) . ?
C120 F6' 1.252(19) . ?
C120 F5' 1.41(2) . ?
C120 F4' 1.45(2) . ?
F7 C111 1.309(19) . ?
F8 C111 1.260(17) . ?
F9 C111 1.35(2) . ?
C111 S3 1.805(16) . ?
S3 O6 1.377(15) . ?
S3 O5 1.428(14) . ?
S3 N2 1.592(14) . ?
N2 S4 1.501(12) . ?
S4 O8 1.414(9) . ?
S4 O7 1.463(11) . ?
S4 C112 1.844(15) . ?
C112 F10 1.285(17) . ?
C112 F11 1.310(17) . ?
C112 F12 1.333(19) . ?
F7' C121 1.31(3) . ?
F8' C121 1.26(2) . ?
F9' C121 1.34(3) . ?
C121 S3' 1.81(2) . ?
S3' O6' 1.38(2) . ?
S3' O5' 1.42(2) . ?
S3' N2' 1.59(2) . ?
N2' S4' 1.492(19) . ?
S4' O8' 1.418(18) . ?
S4' O7' 1.47(2) . ?
S4' C122 1.86(2) . ?
C122 F10' 1.28(2) . ?
C122 F11' 1.31(2) . ?
C122 F12' 1.33(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
C25 Au1 P1 176.4(3) . . ?
C25 Au1 Au2 49.3(2) . . ?
P1 Au1 Au2 134.13(7) . . ?
C25 Au2 P2 174.1(2) . . ?
C25 Au2 Au1 49.8(2) . . ?
P2 Au2 Au1 136.12(7) . . ?
C79 Au3 P3 172.6(2) . . ?
C79 Au3 Au4 49.9(2) . . ?
P3 Au3 Au4 137.18(7) . . ?
C79 Au4 P4 175.1(3) . . ?
C79 Au4 Au3 50.2(3) . . ?
P4 Au4 Au3 134.43(7) . . ?
C6 B1 C7 118.1(9) . . ?
C6 B1 C13 119.0(9) . . ?
C7 B1 C13 122.6(9) . . ?
C37 B2 C36 118.8(9) . . ?
C37 B2 C43 123.1(9) . . ?
C36 B2 C43 117.7(8) . . ?
C61 B3 C67 123.6(9) . . ?
C61 B3 C60 119.6(9) . . ?
C67 B3 C60 116.1(8) . . ?
C91 B4 C97 122.7(10) . . ?
C91 B4 C90 117.8(9) . . ?
C97 B4 C90 118.9(9) . . ?
C2 C1 C6 120.0(9) . . ?
C2 C1 P1 117.7(8) . . ?
C6 C1 P1 122.3(7) . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.1(10) . . ?
C2 C3 H3 121 . . ?
C4 C3 H3 121 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 122.7(10) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 117.2(9) . . ?
C5 C6 B1 113.8(9) . . ?
C1 C6 B1 129.0(9) . . ?
C8 C7 C12 108.0(8) . . ?
C8 C7 B1 116.8(8) . . ?
C12 C7 B1 118.2(9) . . ?
C8 C7 H7 104 . . ?
C12 C7 H7 104 . . ?
B1 C7 H7 104 . . ?
C9 C8 C7 113.6(8) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 111.7(9) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 110.4(9) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 111.1(9) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
C11 C12 C7 112.0(9) . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 107.9(8) . . ?
C18 C13 B1 117.6(8) . . ?
C14 C13 B1 108.9(8) . . ?
C18 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
B1 C13 H13 107.3 . . ?
C15 C14 C13 111.9(9) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 112.0(9) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 109.6(9) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 110.5(10) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 113.9(9) . . ?
C13 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C21 110.6(9) . . ?
C20 C19 P1 110.0(7) . . ?
C21 C19 P1 115.0(7) . . ?
C20 C19 H19 106.9 . . ?
C21 C19 H19 106.9 . . ?
P1 C19 H19 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 112.5(10) . . ?
C23 C22 P1 109.6(7) . . ?
C24 C22 P1 109.3(8) . . ?
C23 C22 H22 108.5 . . ?
C24 C22 H22 108.5 . . ?
P1 C22 H22 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 116.9(9) . . ?
C26 C25 Au2 113.7(6) . . ?
C30 C25 Au2 116.0(7) . . ?
C26 C25 Au1 111.1(7) . . ?
C30 C25 Au1 112.7(7) . . ?
Au2 C25 Au1 81.0(3) . . ?
C27 C26 C25 122.1(11) . . ?
C27 C26 H26 119 . . ?
C25 C26 H26 119 . . ?
C26 C27 C28 118.6(12) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 120.0(11) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 121.3(12) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 121.0(11) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 120.7(9) . . ?
C32 C31 P2 118.4(8) . . ?
C36 C31 P2 120.9(7) . . ?
C33 C32 C31 120.5(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.7(10) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 118.6(9) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 124.2(10) . . ?
C34 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C31 C36 C35 115.3(8) . . ?
C31 C36 B2 130.3(8) . . ?
C35 C36 B2 114.4(8) . . ?
C42 C37 C38 107.9(8) . . ?
C42 C37 B2 117.8(8) . . ?
C38 C37 B2 117.6(8) . . ?
C42 C37 H37 103.8 . . ?
C38 C37 H37 103.8 . . ?
B2 C37 H37 103.8 . . ?
C39 C38 C37 112.3(9) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 111.9(10) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.5(10) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108 . . ?
C40 C41 C42 112.8(10) . . ?
C40 C41 H41A 109 . . ?
C42 C41 H41A 109 . . ?
C40 C41 H41B 109 . . ?
C42 C41 H41B 109 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C37 113.2(9) . . ?
C41 C42 H42A 108.9 . . ?
C37 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C37 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C48 108.4(8) . . ?
C44 C43 B2 115.7(8) . . ?
C48 C43 B2 107.5(8) . . ?
C44 C43 H43 108.4 . . ?
C48 C43 H43 108.4 . . ?
B2 C43 H43 108.4 . . ?
C43 C44 C45 112.2(8) . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 110.2(9) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 110.6(9) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 110.1(9) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.2 . . ?
C43 C48 C47 110.3(8) . . ?
C43 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C43 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C51 C49 C50 110.0(9) . . ?
C51 C49 P2 110.8(7) . . ?
C50 C49 P2 111.1(7) . . ?
C51 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
P2 C49 H49 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 112.4(9) . . ?
C53 C52 P2 111.1(7) . . ?
C54 C52 P2 115.2(7) . . ?
C53 C52 H52 105.7 . . ?
C54 C52 H52 105.7 . . ?
P2 C52 H52 105.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.4(9) . . ?
C60 C55 P3 122.1(7) . . ?
C56 C55 P3 119.5(8) . . ?
C57 C56 C55 122.1(10) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 119.8(10) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 118.9(9) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C60 123.9(10) . . ?
C58 C59 H59 118 . . ?
C60 C59 H59 118 . . ?
C59 C60 C55 116.9(8) . . ?
C59 C60 B3 113.6(8) . . ?
C55 C60 B3 129.4(8) . . ?
C66 C61 B3 116.6(8) . . ?
C66 C61 C62 108.0(8) . . ?
B3 C61 C62 108.8(7) . . ?
C66 C61 H61 107.7 . . ?
B3 C61 H61 107.7 . . ?
C62 C61 H61 107.7 . . ?
C63 C62 C61 110.2(8) . . ?
C63 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 110.4(10) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 C65 108.9(9) . . ?
C63 C64 H64A 109.9 . . ?
C65 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
C65 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C64 C65 C66 110.9(9) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C61 C66 C65 112.4(8) . . ?
C61 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C61 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C72 107.0(8) . . ?
C68 C67 B3 117.5(8) . . ?
C72 C67 B3 118.4(8) . . ?
C68 C67 H67 104 . . ?
C72 C67 H67 104 . . ?
B3 C67 H67 104 . . ?
C67 C68 C69 113.1(9) . . ?
C67 C68 H68A 109 . . ?
C69 C68 H68A 109 . . ?
C67 C68 H68B 109 . . ?
C69 C68 H68B 109 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 C68 111.0(9) . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108 . . ?
C71 C70 C69 110.9(9) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108 . . ?
C72 C71 C70 110.3(9) . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C70 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 C67 112.7(9) . . ?
C71 C72 H72A 109 . . ?
C67 C72 H72A 109 . . ?
C71 C72 H72B 109 . . ?
C67 C72 H72B 109 . . ?
H72A C72 H72B 107.8 . . ?
C75 C73 C74 111.3(9) . . ?
C75 C73 P3 111.8(7) . . ?
C74 C73 P3 111.1(7) . . ?
C75 C73 H73 107.5 . . ?
C74 C73 H73 107.5 . . ?
P3 C73 H73 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C78 109.9(8) . . ?
C77 C76 P3 111.2(7) . . ?
C78 C76 P3 115.5(7) . . ?
C77 C76 H76 106.6 . . ?
C78 C76 H76 106.6 . . ?
P3 C76 H76 106.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 120.6(9) . . ?
C84 C79 Au4 113.7(7) . . ?
C80 C79 Au4 110.3(7) . . ?
C84 C79 Au3 113.5(7) . . ?
C80 C79 Au3 111.8(7) . . ?
Au4 C79 Au3 79.9(3) . . ?
C79 C80 C81 119.0(10) . . ?
C79 C80 H80 120.5 . . ?
C81 C80 H80 120.5 . . ?
C82 C81 C80 119.2(10) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C83 C82 C81 121.0(10) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 120.9(11) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C83 C84 C79 119.4(10) . . ?
C83 C84 H84 120.3 . . ?
C79 C84 H84 120.3 . . ?
C90 C85 C86 119.1(9) . . ?
C90 C85 P4 122.9(7) . . ?
C86 C85 P4 118.0(8) . . ?
C87 C86 C85 120.9(10) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 119.0(11) . . ?
C86 C87 H87 120.5 . . ?
C88 C87 H87 120.5 . . ?
C89 C88 C87 120.2(11) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 123.1(11) . . ?
C88 C89 H89 118.5 . . ?
C90 C89 H89 118.5 . . ?
C89 C90 C85 117.7(9) . . ?
C89 C90 B4 115.0(9) . . ?
C85 C90 B4 127.3(9) . . ?
C92 C91 C96 108.3(8) . . ?
C92 C91 B4 116.7(8) . . ?
C96 C91 B4 116.7(8) . . ?
C92 C91 H91 104.5 . . ?
C96 C91 H91 104.5 . . ?
B4 C91 H91 104.5 . . ?
C93 C92 C91 112.5(8) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C94 C93 C92 111.3(9) . . ?
C94 C93 H93A 109.4 . . ?
C92 C93 H93A 109.4 . . ?
C94 C93 H93B 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108 . . ?
C93 C94 C95 111.3(8) . . ?
C93 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
C93 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108 . . ?
C94 C95 C96 110.1(8) . . ?
C94 C95 H95A 109.6 . . ?
C96 C95 H95A 109.6 . . ?
C94 C95 H95B 109.6 . . ?
C96 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 C91 111.7(8) . . ?
C95 C96 H96A 109.3 . . ?
C91 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
C91 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
C98 C97 C102 109.8(8) . . ?
C98 C97 B4 108.5(8) . . ?
C102 C97 B4 117.8(9) . . ?
C98 C97 H97 106.7 . . ?
C102 C97 H97 106.7 . . ?
B4 C97 H97 106.7 . . ?
C99 C98 C97 111.2(9) . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98B 109.4 . . ?
C97 C98 H98B 109.4 . . ?
H98A C98 H98B 108 . . ?
C100 C99 C98 111.1(10) . . ?
C100 C99 H99A 109.4 . . ?
C98 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C98 C99 H99B 109.4 . . ?
H99A C99 H99B 108 . . ?
C99 C100 C101 111.7(9) . . ?
C99 C100 H10C 109.3 . . ?
C101 C100 H10C 109.3 . . ?
C99 C100 H10D 109.3 . . ?
C101 C100 H10D 109.3 . . ?
H10C C100 H10D 107.9 . . ?
C102 C101 C100 111.2(9) . . ?
C102 C101 H10E 109.4 . . ?
C100 C101 H10E 109.4 . . ?
C102 C101 H10F 109.4 . . ?
C100 C101 H10F 109.4 . . ?
H10E C101 H10F 108 . . ?
C101 C102 C97 111.3(9) . . ?
C101 C102 H10G 109.4 . . ?
C97 C102 H10G 109.4 . . ?
C101 C102 H10H 109.4 . . ?
C97 C102 H10H 109.4 . . ?
H10G C102 H10H 108 . . ?
C105 C103 C104 109.0(9) . . ?
C105 C103 P4 117.2(8) . . ?
C104 C103 P4 110.3(7) . . ?
C105 C103 H103 106.6 . . ?
C104 C103 H103 106.6 . . ?
P4 C103 H103 106.6 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
C103 C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C103 C105 H10N 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C107 C106 C108 112.5(9) . . ?
C107 C106 P4 109.7(7) . . ?
C108 C106 P4 108.9(7) . . ?
C107 C106 H106 108.6 . . ?
C108 C106 H106 108.6 . . ?
P4 C106 H106 108.6 . . ?
C106 C107 H10O 109.5 . . ?
C106 C107 H10P 109.5 . . ?
H10O C107 H10P 109.5 . . ?
C106 C107 H10Q 109.5 . . ?
H10O C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C106 C108 H10R 109.5 . . ?
C106 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C106 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
F1 C109 F3 112(2) . . ?
F1 C109 F2 104(2) . . ?
F3 C109 F2 103(2) . . ?
F1 C109 S1 116(2) . . ?
F3 C109 S1 112.9(18) . . ?
F2 C109 S1 107.7(17) . . ?
O1 S1 O2 110.6(16) . . ?
O1 S1 N1 99.0(13) . . ?
O2 S1 N1 141.3(17) . . ?
O1 S1 C109 102.7(15) . . ?
O2 S1 C109 94.9(14) . . ?
N1 S1 C109 102.5(13) . . ?
S2 N1 S1 124.8(16) . . ?
O4 S2 N1 126.3(16) . . ?
O4 S2 O3 110.5(15) . . ?
N1 S2 O3 110.0(15) . . ?
O4 S2 C110 110.4(15) . . ?
N1 S2 C110 99.9(13) . . ?
O3 S2 C110 94.7(13) . . ?
F6 C110 F5 115(2) . . ?
F6 C110 F4 107(2) . . ?
F5 C110 F4 99.2(19) . . ?
F6 C110 S2 119.3(18) . . ?
F5 C110 S2 111.7(16) . . ?
F4 C110 S2 101.9(17) . . ?
F3' C119 F1' 114(2) . . ?
F3' C119 F2' 100.0(18) . . ?
F1' C119 F2' 101.9(18) . . ?
F3' C119 S1' 117.7(17) . . ?
F1' C119 S1' 112.8(16) . . ?
F2' C119 S1' 107.8(15) . . ?
O1' S1' O2' 123.0(14) . . ?
O1' S1' N1' 105.0(12) . . ?
O2' S1' N1' 115.5(12) . . ?
O1' S1' C119 111.7(12) . . ?
O2' S1' C119 101.8(12) . . ?
N1' S1' C119 96.8(11) . . ?
S2' N1' S1' 114.6(13) . . ?
O4' S2' N1' 129.4(13) . . ?
O4' S2' O3' 109.7(14) . . ?
N1' S2' O3' 94.0(12) . . ?
O4' S2' C120 114.6(13) . . ?
N1' S2' C120 108.1(12) . . ?
O3' S2' C120 92.2(12) . . ?
F6' C120 F5' 110(2) . . ?
F6' C120 F4' 110(2) . . ?
F5' C120 F4' 96.4(17) . . ?
F6' C120 S2' 123.0(17) . . ?
F5' C120 S2' 108.8(16) . . ?
F4' C120 S2' 105.5(15) . . ?
F8 C111 F7 110.6(16) . . ?
F8 C111 F9 103.3(17) . . ?
F7 C111 F9 105.1(15) . . ?
F8 C111 S3 115.8(13) . . ?
F7 C111 S3 110.4(13) . . ?
F9 C111 S3 110.9(12) . . ?
O6 S3 O5 116.0(10) . . ?
O6 S3 N2 118.8(11) . . ?
O5 S3 N2 113.3(10) . . ?
O6 S3 C111 103.4(10) . . ?
O5 S3 C111 106.3(10) . . ?
N2 S3 C111 95.3(8) . . ?
S4 N2 S3 125.3(9) . . ?
O8 S4 O7 118.5(8) . . ?
O8 S4 N2 116.3(7) . . ?
O7 S4 N2 109.2(9) . . ?
O8 S4 C112 107.6(7) . . ?
O7 S4 C112 98.1(8) . . ?
N2 S4 C112 104.5(8) . . ?
F10 C112 F11 109.3(16) . . ?
F10 C112 F12 109.6(14) . . ?
F11 C112 F12 107.8(14) . . ?
F10 C112 S4 114.2(12) . . ?
F11 C112 S4 108.1(11) . . ?
F12 C112 S4 107.6(13) . . ?
F8' C121 F7' 110(3) . . ?
F8' C121 F9' 106(3) . . ?
F7' C121 F9' 104(3) . . ?
F8' C121 S3' 115(3) . . ?
F7' C121 S3' 110(3) . . ?
F9' C121 S3' 111(3) . . ?
O6' S3' O5' 116(3) . . ?
O6' S3' N2' 119(3) . . ?
O5' S3' N2' 113(2) . . ?
O6' S3' C121 102(3) . . ?
O5' S3' C121 108(2) . . ?
N2' S3' C121 95.1(19) . . ?
S4' N2' S3' 133(3) . . ?
O8' S4' O7' 122(3) . . ?
O8' S4' N2' 119(2) . . ?
O7' S4' N2' 107(2) . . ?
O8' S4' C122 105(2) . . ?
O7' S4' C122 94(2) . . ?
N2' S4' C122 104(2) . . ?
F10' C122 F11' 109(3) . . ?
F10' C122 F12' 113(3) . . ?
F11' C122 F12' 109(3) . . ?
F10' C122 S4' 111(2) . . ?
F11' C122 S4' 107(2) . . ?
F12' C122 S4' 107(2) . . ?
C1 P1 C22 105.0(5) . . ?
C1 P1 C19 109.0(5) . . ?
C22 P1 C19 106.9(5) . . ?
C1 P1 Au1 117.4(3) . . ?
C22 P1 Au1 110.5(4) . . ?
C19 P1 Au1 107.6(3) . . ?
C31 P2 C49 105.0(4) . . ?
C31 P2 C52 108.2(4) . . ?
C49 P2 C52 105.7(5) . . ?
C31 P2 Au2 116.3(3) . . ?
C49 P2 Au2 111.3(4) . . ?
C52 P2 Au2 109.7(3) . . ?
C55 P3 C73 104.9(4) . . ?
C55 P3 C76 109.4(4) . . ?
C73 P3 C76 106.8(5) . . ?
C55 P3 Au3 116.1(3) . . ?
C73 P3 Au3 111.6(3) . . ?
C76 P3 Au3 107.8(3) . . ?
C85 P4 C103 107.1(4) . . ?
C85 P4 C106 105.4(5) . . ?
C103 P4 C106 107.6(5) . . ?
C85 P4 Au4 117.5(3) . . ?
C103 P4 Au4 108.4(3) . . ?
C106 P4 Au4 110.3(4) . . ?

