# Supplementary Information (SI) for Dalton Transactions.
# 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_bb_jy_004
_database_code_depnum_ccdc_archive 'CCDC 2340607'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT029_bb_jy_004           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?  
RESPONSE: The crystal was twinned. 
Only data of the major component, without composite reflections, 
were used for the structure refinement. 
So a part of collected reflections was lost.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Au P2 +, F6 P -'
_chemical_formula_sum            'C46 H46 Au F6 P3'
_chemical_formula_weight         1002.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.167(3)
_cell_length_b                   13.791(5)
_cell_length_c                   18.034(6)
_cell_angle_alpha                107.196(6)
_cell_angle_beta                 103.478(6)
_cell_angle_gamma                94.662(7)
_cell_volume                     2090.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.258598
_exptl_absorpt_correction_T_min  0.196136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 35460 reflections, Rint = 0.0999
 (9444 with I > 3sig(I), Rint = 0.0479)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000


_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15408
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         1.228
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12301
_reflns_number_total             15408
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_refine_diff_density_max         2.862
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         15408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au01 Au 0.28256(6) 0.64217(4) 0.23357(3) 0.01846(11) Uani 1 1 d . . . . .
P002 P 0.3712(3) 0.8028(2) 0.33775(16) 0.0217(7) Uani 1 1 d . . . . .
P003 P 0.1779(3) 0.5949(2) 0.32771(16) 0.0205(7) Uani 1 1 d . . . . .
P004 P 1.1905(3) 0.7771(2) 0.64522(18) 0.0343(8) Uani 1 1 d . . . . .
F005 F 1.0548(7) 0.7334(5) 0.6731(4) 0.0554(19) Uani 1 1 d . . . . .
F006 F 1.2003(7) 0.6635(4) 0.5929(4) 0.0551(19) Uani 1 1 d . . . . .
F007 F 1.1808(7) 0.8902(4) 0.6962(4) 0.0539(19) Uani 1 1 d . . . . .
F008 F 1.3258(7) 0.8194(5) 0.6156(4) 0.062(2) Uani 1 1 d . . . . .
F009 F 1.3088(7) 0.7639(5) 0.7193(4) 0.057(2) Uani 1 1 d . . . . .
C00A C 0.3750(10) 0.6748(7) 0.1478(6) 0.017(2) Uani 1 1 d . . . . .
F00B F 1.0727(7) 0.7889(5) 0.5690(4) 0.058(2) Uani 1 1 d . . . . .
C00C C 0.3323(10) 0.5959(7) 0.0735(6) 0.021(2) Uani 1 1 d . . . . .
C00D C 0.2408(10) 0.9166(7) 0.2433(6) 0.031(3) Uani 1 1 d . . . . .
H00D H 0.242355 0.859518 0.198535 0.037 Uiso 1 1 calc R U . . .
C00E C 0.5741(10) 0.8354(7) 0.3729(6) 0.023(2) Uani 1 1 d . . . . .
C00F C 0.3876(13) 0.3513(9) 0.4257(8) 0.043(3) Uani 1 1 d . . . . .
H00F H 0.433641 0.302412 0.446993 0.051 Uiso 1 1 calc R U . . .
C00G C -0.0287(10) 0.5690(7) 0.2944(5) 0.020(2) Uani 1 1 d . . . . .
C00H C 0.0706(11) 0.3401(8) 0.0008(6) 0.030(3) Uani 1 1 d . . . . .
H00H H 0.026805 0.284671 -0.047785 0.036 Uiso 1 1 calc R U . . .
C00I C -0.1133(11) 0.4984(7) 0.3141(7) 0.034(3) Uani 1 1 d . . . . .
H00I H -0.064453 0.462002 0.347414 0.041 Uiso 1 1 calc R U . . .
C00J C 0.2307(11) 0.5058(7) 0.0681(6) 0.022(3) Uani 1 1 d . . . . .
C00K C 0.3957(11) 0.6053(7) 0.0125(6) 0.028(3) Uani 1 1 d . . . . .
H00K H 0.371431 0.550530 -0.037137 0.033 Uiso 1 1 calc R U . . .
C00L C 0.5313(11) 0.7744(8) 0.0946(6) 0.025(3) Uani 1 1 d . . . . .
C00M C 0.2519(10) 0.4949(7) 0.3636(6) 0.023(2) Uani 1 1 d . . . . .
C00N C 0.3021(13) 0.4133(8) 0.4658(7) 0.044(3) Uani 1 1 d . . . . .
H00N H 0.288406 0.406863 0.514865 0.053 Uiso 1 1 calc R U . . .
C00O C 0.2269(11) 0.7049(7) 0.4185(6) 0.024(3) Uani 1 1 d . . . . .
H00O H 0.191144 0.701899 0.463307 0.029 Uiso 1 1 calc R U . . .
C00P C 0.1950(11) 0.5045(7) 0.1401(6) 0.022(3) Uani 1 1 d . . . . .
C00Q C 0.4923(11) 0.6920(8) 0.0228(6) 0.032(3) Uani 1 1 d . . . . .
H00Q H 0.533863 0.696229 -0.019967 0.038 Uiso 1 1 calc R U . . .
C00R C 0.3117(11) 0.7889(8) 0.4229(6) 0.027(3) Uani 1 1 d . . . . .
H00R H 0.342639 0.843982 0.472537 0.032 Uiso 1 1 calc R U . . .
C00S C 0.1038(10) 0.4226(7) 0.1406(6) 0.023(2) Uani 1 1 d . . . . .
H00S H 0.081699 0.423595 0.189700 0.028 Uiso 1 1 calc R U . . .
C00T C 0.1638(11) 0.4235(7) -0.0007(6) 0.032(3) Uani 1 1 d . . . . .
H00T H 0.182058 0.423986 -0.050353 0.039 Uiso 1 1 calc R U . . .
C00U C 0.6557(12) 0.9266(8) 0.3765(6) 0.032(3) Uani 1 1 d . . . . .
H00U H 0.603158 0.977284 0.361176 0.039 Uiso 1 1 calc R U . . .
C00V C 0.6351(12) 0.8730(8) 0.1084(7) 0.034(3) Uani 1 1 d . . . . .
C00W C -0.0494(11) 0.2421(7) 0.0777(6) 0.030(3) Uani 1 1 d . . . . .
C00X C 0.4721(10) 0.7606(7) 0.1569(6) 0.022(2) Uani 1 1 d . . . . .
H00X H 0.501251 0.813543 0.207688 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.2355(12) 0.4854(8) 0.4356(6) 0.035(3) Uani 1 1 d . . . . .
H00Y H 0.177920 0.528607 0.464566 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.0401(10) 0.3359(7) 0.0716(6) 0.020(2) Uani 1 1 d . . . . .
C010 C 0.0595(13) 0.1883(8) 0.1240(7) 0.052(3) Uani 1 1 d . . . . .
H01A H 0.126736 0.157977 0.091582 0.077 Uiso 1 1 calc R U . . .
H01B H 0.000946 0.133892 0.134896 0.077 Uiso 1 1 calc R U . . .
H01C H 0.120654 0.238396 0.175051 0.077 Uiso 1 1 calc R U . . .
C011 C 0.8895(12) 0.8705(9) 0.4233(6) 0.039(3) Uani 1 1 d . . . . .
H011 H 0.997422 0.882403 0.439947 0.047 Uiso 1 1 calc R U . . .
C012 C -0.2552(11) 0.6026(8) 0.2146(6) 0.036(3) Uani 1 1 d . . . . .
H012 H -0.303456 0.638976 0.181115 0.043 Uiso 1 1 calc R U . . .
C013 C -0.0995(11) 0.6203(7) 0.2443(6) 0.031(3) Uani 1 1 d . . . . .
H013 H -0.039983 0.668291 0.230405 0.037 Uiso 1 1 calc R U . . .
C014 C -0.1657(12) 0.2734(8) 0.1246(7) 0.047(3) Uani 1 1 d . . . . .
H01D H -0.112838 0.311925 0.181049 0.070 Uiso 1 1 calc R U . . .
H01E H -0.230568 0.211709 0.121955 0.070 Uiso 1 1 calc R U . . .
H01F H -0.228450 0.316767 0.101133 0.070 Uiso 1 1 calc R U . . .
C015 C 0.4059(12) 0.3603(8) 0.3547(7) 0.040(3) Uani 1 1 d . . . . .
H015 H 0.465425 0.317430 0.326968 0.049 Uiso 1 1 calc R U . . .
C016 C 0.3387(11) 0.4316(7) 0.3223(7) 0.033(3) Uani 1 1 d . . . . .
H016 H 0.351876 0.436853 0.272850 0.040 Uiso 1 1 calc R U . . .
C017 C 0.2930(11) 0.9128(7) 0.3198(6) 0.024(3) Uani 1 1 d . . . . .
C018 C 0.7854(12) 0.8798(8) 0.1705(7) 0.049(3) Uani 1 1 d . . . . .
H01G H 0.764433 0.876160 0.220598 0.073 Uiso 1 1 calc R U . . .
H01H H 0.850736 0.945050 0.181465 0.073 Uiso 1 1 calc R U . . .
H01I H 0.836808 0.822477 0.149188 0.073 Uiso 1 1 calc R U . . .
C019 C 0.1804(13) 1.0827(9) 0.2948(8) 0.048(4) Uani 1 1 d . . . . .
H019 H 0.142917 1.141956 0.286532 0.057 Uiso 1 1 calc R U . . .
C01A C 0.1856(11) 1.0028(7) 0.2300(8) 0.040(3) Uani 1 1 d . . . . .
H01J H 0.152160 1.005869 0.176888 0.048 Uiso 1 1 calc R U . . .
C01B C -0.2694(12) 0.4807(9) 0.2852(7) 0.046(3) Uani 1 1 d . . . . .
H01K H -0.328516 0.433921 0.300500 0.055 Uiso 1 1 calc R U . . .
C01C C -0.3408(11) 0.5307(8) 0.2340(8) 0.041(3) Uani 1 1 d . . . . .
H01L H -0.448119 0.515874 0.212317 0.050 Uiso 1 1 calc R U . . .
C01D C 0.6546(12) 0.7624(8) 0.3957(6) 0.034(3) Uani 1 1 d . . . . .
H01M H 0.600565 0.699730 0.394072 0.040 Uiso 1 1 calc R U . . .
C01E C 0.8127(13) 0.9446(8) 0.4020(7) 0.040(3) Uani 1 1 d . . . . .
H01N H 0.867691 1.007727 0.404988 0.049 Uiso 1 1 calc R U . . .
C01F C 0.2283(13) 1.0790(8) 0.3717(7) 0.047(3) Uani 1 1 d . . . . .
H01O H 0.219640 1.134333 0.415887 0.057 Uiso 1 1 calc R U . . .
C01G C 0.2883(12) 0.9966(8) 0.3851(7) 0.042(3) Uani 1 1 d . . . . .
H01P H 0.326719 0.995989 0.438675 0.050 Uiso 1 1 calc R U . . .
C01H C 0.8109(12) 0.7798(8) 0.4205(6) 0.036(3) Uani 1 1 d . . . . .
H01Q H 0.864189 0.729381 0.435567 0.043 Uiso 1 1 calc R U . . .
C01I C 0.5624(12) 0.9678(7) 0.1405(7) 0.046(3) Uani 1 1 d . . . . .
H01R H 0.461738 0.961258 0.104053 0.069 Uiso 1 1 calc R U . . .
H01S H 0.626887 1.029889 0.143638 0.069 Uiso 1 1 calc R U . . .
H01T H 0.552130 0.972575 0.194324 0.069 Uiso 1 1 calc R U . . .
C01J C -0.1321(13) 0.1650(8) -0.0050(6) 0.050(3) Uani 1 1 d . . . . .
H01U H -0.194877 0.199969 -0.037367 0.076 Uiso 1 1 calc R U . . .
H01V H -0.196988 0.109832 0.001669 0.076 Uiso 1 1 calc R U . . .
H01W H -0.057381 0.135598 -0.032343 0.076 Uiso 1 1 calc R U . . .
C01K C 0.6720(14) 0.8783(8) 0.0307(7) 0.061(4) Uani 1 1 d . . . . .
H01X H 0.712444 0.816460 0.006717 0.092 Uiso 1 1 calc R U . . .
H01Y H 0.747919 0.939304 0.043426 0.092 Uiso 1 1 calc R U . . .
H H 0.579289 0.882612 -0.007472 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 P002 2.374(3) . ?
Au01 P003 2.354(3) . ?
Au01 C00A 2.067(9) . ?
Au01 C00P 2.078(10) . ?
P002 C00E 1.791(10) . ?
P002 C00R 1.800(10) . ?
P002 C017 1.811(10) . ?
P003 C00G 1.819(9) . ?
P003 C00M 1.805(10) . ?
P003 C00O 1.806(10) . ?
P004 F005 1.585(6) . ?
P004 F006 1.594(6) . ?
P004 F007 1.581(6) . ?
P004 F008 1.594(7) . ?
P004 F009 1.579(7) . ?
P004 F00B 1.598(6) . ?
C00A C00C 1.398(12) . ?
C00A C00X 1.366(12) . ?
C00C C00J 1.455(12) . ?
C00C C00K 1.391(12) . ?
C00D H00D 0.9500 . ?
C00D C017 1.369(13) . ?
C00D C01A 1.391(12) . ?
C00E C00U 1.387(12) . ?
C00E C01D 1.397(12) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.369(14) . ?
C00F C015 1.370(14) . ?
C00G C00I 1.373(12) . ?
C00G C013 1.384(12) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.386(12) . ?
C00H C00Z 1.387(12) . ?
C00I H00I 0.9500 . ?
C00I C01B 1.379(13) . ?
C00J C00P 1.416(13) . ?
C00J C00T 1.380(12) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.367(12) . ?
C00L C00Q 1.394(13) . ?
C00L C00V 1.515(13) . ?
C00L C00X 1.410(12) . ?
C00M C00Y 1.383(13) . ?
C00M C016 1.398(12) . ?
C00N H00N 0.9500 . ?
C00N C00Y 1.387(13) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.313(12) . ?
C00P C00S 1.353(12) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.410(12) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C01E 1.382(13) . ?
C00V C018 1.536(14) . ?
C00V C01I 1.537(13) . ?
C00V C01K 1.536(14) . ?
C00W C00Z 1.520(12) . ?
C00W C010 1.531(13) . ?
C00W C014 1.522(13) . ?
C00W C01J 1.528(13) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01E 1.382(13) . ?
C011 C01H 1.373(13) . ?
C012 H012 0.9500 . ?
C012 C013 1.376(12) . ?
C012 C01C 1.389(13) . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H015 0.9500 . ?
C015 C016 1.399(13) . ?
C016 H016 0.9500 . ?
C017 C01G 1.397(13) . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01A 1.361(15) . ?
C019 C01F 1.372(15) . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9500 . ?
C01B C01C 1.388(14) . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01D C01H 1.375(13) . ?
C01E H01N 0.9500 . ?
C01F H01O 0.9500 . ?
C01F C01G 1.363(13) . ?
C01G H01P 0.9500 . ?
C01H H01Q 0.9500 . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01I H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01J H01V 0.9800 . ?
C01J H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01K H01Y 0.9800 . ?
C01K H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Au01 P002 84.56(10) . . ?
C00A Au01 P002 98.4(3) . . ?
C00A Au01 P003 176.7(3) . . ?
C00A Au01 C00P 81.5(4) . . ?
C00P Au01 P002 177.0(3) . . ?
C00P Au01 P003 95.6(3) . . ?
C00E P002 Au01 114.1(3) . . ?
C00E P002 C00R 104.9(5) . . ?
C00E P002 C017 109.0(5) . . ?
C00R P002 Au01 106.0(3) . . ?
C00R P002 C017 104.8(5) . . ?
C017 P002 Au01 116.9(3) . . ?
C00G P003 Au01 111.6(3) . . ?
C00M P003 Au01 117.6(3) . . ?
C00M P003 C00G 110.9(4) . . ?
C00M P003 C00O 102.6(5) . . ?
C00O P003 Au01 107.0(3) . . ?
C00O P003 C00G 106.0(4) . . ?
F005 P004 F006 90.4(4) . . ?
F005 P004 F008 179.0(4) . . ?
F005 P004 F00B 90.6(4) . . ?
F006 P004 F00B 89.8(3) . . ?
F007 P004 F005 90.1(4) . . ?
F007 P004 F006 179.3(4) . . ?
F007 P004 F008 90.8(4) . . ?
F007 P004 F00B 89.6(3) . . ?
F008 P004 F006 88.8(3) . . ?
F008 P004 F00B 88.8(4) . . ?
F009 P004 F005 90.2(4) . . ?
F009 P004 F006 89.1(4) . . ?
F009 P004 F007 91.4(4) . . ?
F009 P004 F008 90.4(4) . . ?
F009 P004 F00B 178.7(4) . . ?
C00C C00A Au01 113.3(7) . . ?
C00X C00A Au01 127.7(7) . . ?
C00X C00A C00C 119.0(9) . . ?
C00A C00C C00J 116.3(9) . . ?
C00K C00C C00A 118.9(9) . . ?
C00K C00C C00J 124.7(9) . . ?
C017 C00D H00D 119.5 . . ?
C017 C00D C01A 121.0(10) . . ?
C01A C00D H00D 119.5 . . ?
C00U C00E P002 124.2(8) . . ?
C00U C00E C01D 118.3(9) . . ?
C01D C00E P002 117.4(8) . . ?
C00N C00F H00F 120.3 . . ?
C00N C00F C015 119.4(11) . . ?
C015 C00F H00F 120.3 . . ?
C00I C00G P003 122.5(8) . . ?
C00I C00G C013 120.2(9) . . ?
C013 C00G P003 117.2(7) . . ?
C00T C00H H00H 119.3 . . ?
C00T C00H C00Z 121.4(9) . . ?
C00Z C00H H00H 119.3 . . ?
C00G C00I H00I 120.2 . . ?
C00G C00I C01B 119.6(10) . . ?
C01B C00I H00I 120.2 . . ?
C00P C00J C00C 116.4(9) . . ?
C00T C00J C00C 126.1(9) . . ?
C00T C00J C00P 117.5(9) . . ?
C00C C00K H00K 119.4 . . ?
C00Q C00K C00C 121.2(9) . . ?
C00Q C00K H00K 119.4 . . ?
C00Q C00L C00V 123.6(9) . . ?
C00Q C00L C00X 116.1(9) . . ?
C00X C00L C00V 120.2(9) . . ?
C00Y C00M P003 120.9(8) . . ?
C00Y C00M C016 118.9(9) . . ?
C016 C00M P003 120.0(8) . . ?
C00F C00N H00N 119.6 . . ?
C00F C00N C00Y 120.7(11) . . ?
C00Y C00N H00N 119.6 . . ?
P003 C00O H00O 119.8 . . ?
C00R C00O P003 120.3(8) . . ?
C00R C00O H00O 119.8 . . ?
C00J C00P Au01 112.2(7) . . ?
C00S C00P Au01 127.6(8) . . ?
C00S C00P C00J 120.1(10) . . ?
C00K C00Q C00L 121.5(9) . . ?
C00K C00Q H00Q 119.3 . . ?
C00L C00Q H00Q 119.3 . . ?
P002 C00R H00R 119.0 . . ?
C00O C00R P002 121.9(8) . . ?
C00O C00R H00R 119.0 . . ?
C00P C00S H00S 118.5 . . ?
C00P C00S C00Z 123.1(10) . . ?
C00Z C00S H00S 118.5 . . ?
C00H C00T H00T 119.2 . . ?
C00J C00T C00H 121.7(9) . . ?
C00J C00T H00T 119.2 . . ?
C00E C00U H00U 119.7 . . ?
C01E C00U C00E 120.7(10) . . ?
C01E C00U H00U 119.7 . . ?
C00L C00V C018 109.4(9) . . ?
C00L C00V C01I 111.1(9) . . ?
C00L C00V C01K 112.2(9) . . ?
C018 C00V C01I 108.5(9) . . ?
C01K C00V C018 108.1(9) . . ?
C01K C00V C01I 107.4(9) . . ?
C00Z C00W C010 109.2(8) . . ?
C00Z C00W C014 110.9(8) . . ?
C00Z C00W C01J 112.3(8) . . ?
C014 C00W C010 107.2(9) . . ?
C014 C00W C01J 108.7(9) . . ?
C01J C00W C010 108.4(9) . . ?
C00A C00X C00L 123.2(9) . . ?
C00A C00X H00X 118.4 . . ?
C00L C00X H00X 118.4 . . ?
C00M C00Y C00N 120.6(10) . . ?
C00M C00Y H00Y 119.7 . . ?
C00N C00Y H00Y 119.7 . . ?
C00H C00Z C00S 116.2(9) . . ?
C00H C00Z C00W 123.2(9) . . ?
C00S C00Z C00W 120.5(9) . . ?
C00W C010 H01A 109.5 . . ?
C00W C010 H01B 109.5 . . ?
C00W C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C01E C011 H011 119.7 . . ?
C01H C011 H011 119.7 . . ?
C01H C011 C01E 120.5(10) . . ?
C013 C012 H012 120.4 . . ?
C013 C012 C01C 119.1(10) . . ?
C01C C012 H012 120.4 . . ?
C00G C013 H013 119.6 . . ?
C012 C013 C00G 120.7(9) . . ?
C012 C013 H013 119.6 . . ?
C00W C014 H01D 109.5 . . ?
C00W C014 H01E 109.5 . . ?
C00W C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00F C015 H015 119.4 . . ?
C00F C015 C016 121.2(10) . . ?
C016 C015 H015 119.4 . . ?
C00M C016 C015 119.2(10) . . ?
C00M C016 H016 120.4 . . ?
C015 C016 H016 120.4 . . ?
C00D C017 P002 121.3(8) . . ?
C00D C017 C01G 119.1(9) . . ?
C01G C017 P002 119.6(8) . . ?
C00V C018 H01G 109.5 . . ?
C00V C018 H01H 109.5 . . ?
C00V C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C01A C019 H019 119.4 . . ?
C01A C019 C01F 121.2(11) . . ?
C01F C019 H019 119.4 . . ?
C00D C01A H01J 120.7 . . ?
C019 C01A C00D 118.6(11) . . ?
C019 C01A H01J 120.7 . . ?
C00I C01B H01K 119.8 . . ?
C00I C01B C01C 120.4(10) . . ?
C01C C01B H01K 119.8 . . ?
C012 C01C H01L 120.1 . . ?
C01B C01C C012 119.9(10) . . ?
C01B C01C H01L 120.1 . . ?
C00E C01D H01M 119.5 . . ?
C01H C01D C00E 121.1(10) . . ?
C01H C01D H01M 119.5 . . ?
C00U C01E H01N 120.1 . . ?
C011 C01E C00U 119.8(10) . . ?
C011 C01E H01N 120.1 . . ?
C019 C01F H01O 119.8 . . ?
C01G C01F C019 120.4(11) . . ?
C01G C01F H01O 119.8 . . ?
C017 C01G H01P 120.2 . . ?
C01F C01G C017 119.6(10) . . ?
C01F C01G H01P 120.2 . . ?
C011 C01H C01D 119.7(10) . . ?
C011 C01H H01Q 120.2 . . ?
C01D C01H H01Q 120.2 . . ?
C00V C01I H01R 109.5 . . ?
C00V C01I H01S 109.5 . . ?
C00V C01I H01T 109.5 . . ?
H01R C01I H01S 109.5 . . ?
H01R C01I H01T 109.5 . . ?
H01S C01I H01T 109.5 . . ?
C00W C01J H01U 109.5 . . ?
C00W C01J H01V 109.5 . . ?
C00W C01J H01W 109.5 . . ?
H01U C01J H01V 109.5 . . ?
H01U C01J H01W 109.5 . . ?
H01V C01J H01W 109.5 . . ?
C00V C01K H01X 109.5 . . ?
C00V C01K H01Y 109.5 . . ?
C00V C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 P002 C00E C00U 126.1(8) . . . . ?
Au01 P002 C00E C01D -51.9(8) . . . . ?
Au01 P002 C00R C00O -4.3(9) . . . . ?
Au01 P002 C017 C00D -27.3(10) . . . . ?
Au01 P002 C017 C01G 154.0(7) . . . . ?
Au01 P003 C00G C00I 148.8(7) . . . . ?
Au01 P003 C00G C013 -28.2(8) . . . . ?
Au01 P003 C00M C00Y 158.7(7) . . . . ?
Au01 P003 C00M C016 -15.6(9) . . . . ?
Au01 P003 C00O C00R -2.5(9) . . . . ?
Au01 C00A C00C C00J 0.6(11) . . . . ?
Au01 C00A C00C C00K -175.4(7) . . . . ?
Au01 C00A C00X C00L 178.7(7) . . . . ?
Au01 C00P C00S C00Z 174.5(7) . . . . ?
P002 C00E C00U C01E -178.0(8) . . . . ?
P002 C00E C01D C01H 177.5(8) . . . . ?
P002 C017 C01G C01F -179.5(9) . . . . ?
P003 C00G C00I C01B -178.5(8) . . . . ?
P003 C00G C013 C012 178.0(8) . . . . ?
P003 C00M C00Y C00N -175.2(8) . . . . ?
P003 C00M C016 C015 174.6(8) . . . . ?
P003 C00O C00R P002 4.7(12) . . . . ?
C00A C00C C00J C00P -4.5(13) . . . . ?
C00A C00C C00J C00T 173.9(10) . . . . ?
C00A C00C C00K C00Q -3.2(15) . . . . ?
C00C C00A C00X C00L 0.6(14) . . . . ?
C00C C00J C00P Au01 5.9(11) . . . . ?
C00C C00J C00P C00S -178.6(9) . . . . ?
C00C C00J C00T C00H 178.7(9) . . . . ?
C00C C00K C00Q C00L 0.0(16) . . . . ?
C00D C017 C01G C01F 1.8(16) . . . . ?
C00E P002 C00R C00O -125.4(9) . . . . ?
C00E P002 C017 C00D 103.8(9) . . . . ?
C00E P002 C017 C01G -74.9(9) . . . . ?
C00E C00U C01E C011 0.9(16) . . . . ?
C00E C01D C01H C011 0.3(16) . . . . ?
C00F C00N C00Y C00M 1.0(17) . . . . ?
C00F C015 C016 C00M 0.3(16) . . . . ?
C00G P003 C00M C00Y -71.1(9) . . . . ?
C00G P003 C00M C016 114.6(8) . . . . ?
C00G P003 C00O C00R -121.8(9) . . . . ?
C00G C00I C01B C01C 2.5(17) . . . . ?
C00I C00G C013 C012 0.9(15) . . . . ?
C00I C01B C01C C012 -2.9(18) . . . . ?
C00J C00C C00K C00Q -178.9(9) . . . . ?
C00J C00P C00S C00Z -0.1(15) . . . . ?
C00K C00C C00J C00P 171.3(9) . . . . ?
C00K C00C C00J C00T -10.4(16) . . . . ?
C00M P003 C00G C00I 15.6(10) . . . . ?
C00M P003 C00G C013 -161.5(7) . . . . ?
C00M P003 C00O C00R 121.9(9) . . . . ?
C00N C00F C015 C016 -0.2(17) . . . . ?
C00O P003 C00G C00I -95.0(9) . . . . ?
C00O P003 C00G C013 87.9(8) . . . . ?
C00O P003 C00M C00Y 41.6(10) . . . . ?
C00O P003 C00M C016 -132.7(8) . . . . ?
C00P C00J C00T C00H -3.0(15) . . . . ?
C00P C00S C00Z C00H -2.6(14) . . . . ?
C00P C00S C00Z C00W 174.3(9) . . . . ?
C00Q C00L C00V C018 -111.1(11) . . . . ?
C00Q C00L C00V C01I 129.2(11) . . . . ?
C00Q C00L C00V C01K 8.9(15) . . . . ?
C00Q C00L C00X C00A -3.7(15) . . . . ?
C00R P002 C00E C00U -118.4(9) . . . . ?
C00R P002 C00E C01D 63.7(9) . . . . ?
C00R P002 C017 C00D -144.3(8) . . . . ?
C00R P002 C017 C01G 37.0(9) . . . . ?
C00T C00H C00Z C00S 2.5(14) . . . . ?
C00T C00H C00Z C00W -174.3(9) . . . . ?
C00T C00J C00P Au01 -172.5(7) . . . . ?
C00T C00J C00P C00S 2.9(14) . . . . ?
C00U C00E C01D C01H -0.5(15) . . . . ?
C00V C00L C00Q C00K -178.7(10) . . . . ?
C00V C00L C00X C00A 178.3(9) . . . . ?
C00X C00A C00C C00J 179.0(9) . . . . ?
C00X C00A C00C C00K 2.9(14) . . . . ?
C00X C00L C00Q C00K 3.4(15) . . . . ?
C00X C00L C00V C018 66.8(12) . . . . ?
C00X C00L C00V C01I -53.0(13) . . . . ?
C00X C00L C00V C01K -173.3(10) . . . . ?
C00Y C00M C016 C015 0.2(15) . . . . ?
C00Z C00H C00T C00J 0.2(16) . . . . ?
C010 C00W C00Z C00H 106.9(11) . . . . ?
C010 C00W C00Z C00S -69.8(12) . . . . ?
C013 C00G C00I C01B -1.5(15) . . . . ?
C013 C012 C01C C01B 2.3(17) . . . . ?
C014 C00W C00Z C00H -135.2(10) . . . . ?
C014 C00W C00Z C00S 48.1(12) . . . . ?
C015 C00F C00N C00Y -0.5(17) . . . . ?
C016 C00M C00Y C00N -0.9(16) . . . . ?
C017 P002 C00E C00U -6.6(10) . . . . ?
C017 P002 C00E C01D 175.5(8) . . . . ?
C017 P002 C00R C00O 119.9(9) . . . . ?
C017 C00D C01A C019 -1.8(15) . . . . ?
C019 C01F C01G C017 -3.6(18) . . . . ?
C01A C00D C017 P002 -177.8(7) . . . . ?
C01A C00D C017 C01G 0.9(15) . . . . ?
C01A C019 C01F C01G 2.7(19) . . . . ?
C01C C012 C013 C00G -1.3(16) . . . . ?
C01D C00E C00U C01E -0.1(15) . . . . ?
C01E C011 C01H C01D 0.5(17) . . . . ?
C01F C019 C01A C00D 0.0(17) . . . . ?
C01H C011 C01E C00U -1.1(17) . . . . ?
C01J C00W C00Z C00H -13.5(14) . . . . ?
C01J C00W C00Z C00S 169.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2705(7)
2 0.7295(7)

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2340608'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51.95 H52.8 Au P2 S0.85 +, 0.5 (C H2 Cl2), F6 P -'
_chemical_formula_sum            'C52.45 H53.80 Au Cl F6 P3 S0.85'
_chemical_formula_weight         1150.73
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.5099(7)
_cell_length_b                   18.1939(7)
_cell_length_c                   14.1942(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5296.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    200.01
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.306
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4542
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.6033.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58911
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.696
_diffrn_reflns_theta_max         66.696
_diffrn_reflns_theta_min         3.950
_diffrn_ambient_temperature      200.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   micro-focus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8766
_reflns_number_total             9297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 3859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9297
_refine_ls_number_restraints     356
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+7.3750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          
;
The  two t-Bu groups are disordered over 2 positions with an occupancy rate of 60/40 and 50/50 respectively. 
Restraint commands are applied on them to have correct ADPs parameters and bond lengths.
The crystal structure is a mixture of the -P-CH=CH-P- compound (15%) and the -P-CH2-CH(S-Bz)-P-(85%) 
compound, occupying the same location.
Restraint commands are applied on them to have correct ADPs parameters and bond lengths.
An half CH2Cl2 molecule is disordered over 3 positions with occupancy rates of 25/15/10.
Restraint commands are also applied on them to have correct ADPs parameters and bond lengths.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.06661(2) -0.18011(2) -0.51741(4) 0.02801(10) Uani 1 1 d . . . . .
Cl1 Cl -0.2032(4) -0.4352(3) -0.0938(5) 0.089(2) Uani 0.5 1 d D . P D .
P1 P -0.16296(9) -0.25271(11) -0.53353(16) 0.0349(5) Uani 1 1 d . . . . .
P2 P -0.10964(10) -0.15051(12) -0.36718(15) 0.0337(4) Uani 1 1 d D . . . .
P3 P -0.28633(16) -0.21011(18) -1.0687(2) 0.0622(7) Uani 1 1 d . U . . .
F1 F -0.3370(7) -0.1672(6) -1.1290(9) 0.149(5) Uani 1 1 d . U . . .
F2 F -0.2816(5) -0.1456(5) -0.9982(7) 0.115(3) Uani 1 1 d . U . . .
F3 F -0.2366(4) -0.2529(5) -1.0065(9) 0.124(3) Uani 1 1 d . U . . .
F4 F -0.2915(7) -0.2754(6) -1.1402(7) 0.144(4) Uani 1 1 d . U . . .
F5 F -0.3417(5) -0.2463(7) -1.0114(15) 0.176(5) Uani 1 1 d . U . . .
F6 F -0.2275(8) -0.1816(10) -1.1240(10) 0.191(6) Uani 1 1 d . U . . .
C1 C -0.0255(4) -0.2061(4) -0.6473(6) 0.0311(17) Uani 1 1 d . . . . .
C2 C -0.0483(4) -0.2582(5) -0.7108(6) 0.0383(19) Uani 1 1 d . . . . .
H2 H -0.087955 -0.283251 -0.697885 0.046 Uiso 1 1 calc R U . . .
C3 C -0.0147(4) -0.2744(5) -0.7919(7) 0.043(2) Uani 1 1 d . . . . .
C4 C -0.0399(6) -0.3368(7) -0.8570(9) 0.078(4) Uani 1 1 d D U . . .
C8 C 0.0426(5) -0.2357(6) -0.8109(7) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.066167 -0.246090 -0.866898 0.063 Uiso 1 1 calc R U . . .
C9 C 0.0656(5) -0.1826(5) -0.7498(8) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.104260 -0.156228 -0.764617 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0320(4) -0.1676(5) -0.6658(6) 0.0344(18) Uani 1 1 d . . . . .
C11 C 0.0536(4) -0.1169(5) -0.5928(7) 0.0355(18) Uani 1 1 d . . . . .
C12 C 0.1106(4) -0.0742(5) -0.5980(8) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.137226 -0.075840 -0.652678 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1278(3) -0.0292(4) -0.5220(11) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.166363 -0.000470 -0.525835 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0903(4) -0.0256(5) -0.4419(8) 0.044(2) Uani 1 1 d . U . . .
C15 C 0.1114(5) 0.0222(6) -0.3564(8) 0.061(3) Uani 1 1 d D U . . .
C19 C 0.0344(4) -0.0687(5) -0.4375(6) 0.0371(19) Uani 1 1 d . . . . .
H19 H 0.008196 -0.067956 -0.382295 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0165(3) -0.1131(3) -0.5137(9) 0.0331(15) Uani 1 1 d . . . . .
C21 C -0.1477(4) -0.3502(5) -0.5410(5) 0.036(2) Uani 1 1 d . . . . .
C22 C -0.1950(4) -0.4014(5) -0.5633(7) 0.046(2) Uani 1 1 d . . . . .
H22 H -0.238106 -0.385268 -0.576495 0.056 Uiso 1 1 calc R U . . .
C23 C -0.1810(5) -0.4751(5) -0.5667(9) 0.059(3) Uani 1 1 d . . . . .
H23 H -0.213474 -0.509305 -0.585614 0.071 Uiso 1 1 calc R U . . .
C24 C -0.1204(5) -0.4991(6) -0.5428(10) 0.074(4) Uani 1 1 d . . . . .
H24 H -0.110787 -0.550164 -0.543402 0.089 Uiso 1 1 calc R U . . .
C25 C -0.0729(4) -0.4492(6) -0.518(2) 0.082(4) Uani 1 1 d . . . . .
H25 H -0.031042 -0.466435 -0.499427 0.098 Uiso 1 1 calc R U . . .
C26 C -0.0851(4) -0.3746(5) -0.5184(12) 0.056(2) Uani 1 1 d . . . . .
H26 H -0.051557 -0.340522 -0.503784 0.067 Uiso 1 1 calc R U . . .
C27 C -0.2156(5) -0.2213(6) -0.6283(8) 0.044(3) Uani 1 1 d . . . . .
C28 C -0.2390(5) -0.1485(5) -0.6256(7) 0.049(2) Uani 1 1 d . . . . .
H28 H -0.227372 -0.117697 -0.574273 0.059 Uiso 1 1 calc R U . . .
C29 C -0.2774(6) -0.1218(6) -0.6945(8) 0.059(3) Uani 1 1 d . . . . .
H29 H -0.293458 -0.072951 -0.690026 0.071 Uiso 1 1 calc R U . . .
C30 C -0.2938(5) -0.1640(7) -0.7710(9) 0.064(3) Uani 1 1 d . . . . .
H30 H -0.320393 -0.144178 -0.819560 0.077 Uiso 1 1 calc R U . . .
C31 C -0.2715(5) -0.2350(7) -0.7768(8) 0.061(3) Uani 1 1 d . . . . .
H31 H -0.283423 -0.264757 -0.829066 0.073 Uiso 1 1 calc R U . . .
C32 C -0.2314(5) -0.2638(6) -0.7061(8) 0.055(3) Uani 1 1 d . . . . .
H32 H -0.215040 -0.312415 -0.711453 0.065 Uiso 1 1 calc R U . . .
C33 C -0.0555(4) -0.1536(6) -0.2670(7) 0.044(2) Uani 1 1 d . . . . .
C34 C -0.0587(6) -0.1027(8) -0.1941(9) 0.066(3) Uani 1 1 d . . . . .
H34 H -0.088330 -0.062719 -0.196939 0.079 Uiso 1 1 calc R U . . .
C35 C -0.0181(6) -0.1113(9) -0.1178(9) 0.083(4) Uani 1 1 d . . . . .
H35 H -0.021408 -0.077942 -0.066474 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0262(7) -0.1660(9) -0.1142(10) 0.082(4) Uani 1 1 d . . . . .
H36 H 0.054864 -0.169454 -0.061812 0.099 Uiso 1 1 calc R U . . .
C37 C 0.0305(6) -0.2170(9) -0.1856(9) 0.070(4) Uani 1 1 d . . . . .
H37 H 0.060415 -0.256700 -0.181668 0.084 Uiso 1 1 calc R U . . .
C38 C -0.0094(5) -0.2092(7) -0.2627(8) 0.061(3) Uani 1 1 d . . . . .
H38 H -0.005361 -0.242419 -0.314002 0.073 Uiso 1 1 calc R U . . .
C39 C -0.1528(4) -0.0646(5) -0.3686(7) 0.041(2) Uani 1 1 d . . . . .
C40 C -0.1365(5) -0.0141(5) -0.4377(8) 0.052(2) Uani 1 1 d . . . . .
H40 H -0.103094 -0.024232 -0.482216 0.062 Uiso 1 1 calc R U . . .
C41 C -0.1718(5) 0.0545(6) -0.4399(10) 0.068(3) Uani 1 1 d . . . . .
H41 H -0.160510 0.090577 -0.485444 0.082 Uiso 1 1 calc R U . . .
C42 C -0.2201(6) 0.0682(7) -0.3793(11) 0.070(3) Uani 1 1 d . . . . .
H42 H -0.243790 0.112854 -0.384162 0.084 Uiso 1 1 calc R U . . .
C43 C -0.2352(6) 0.0205(7) -0.3128(10) 0.072(4) Uani 1 1 d . . . . .
H43 H -0.268830 0.031976 -0.269125 0.086 Uiso 1 1 calc R U . . .
C44 C -0.2015(5) -0.0488(7) -0.3054(8) 0.058(3) Uani 1 1 d . . . . .
H44 H -0.212803 -0.083003 -0.257553 0.070 Uiso 1 1 calc R U . . .
C54 C -0.1747(9) -0.3868(10) -0.1881(12) 0.073(7) Uani 0.5 1 d D U P . .
H54A H -0.138027 -0.355512 -0.166815 0.087 Uiso 0.25 1 calc R U P A 1
H54B H -0.209740 -0.353763 -0.210592 0.087 Uiso 0.25 1 calc R U P A 1
H54E H -0.208466 -0.389519 -0.237773 0.087 Uiso 0.1 1 calc R U P B 3
H54F H -0.171925 -0.334665 -0.168452 0.087 Uiso 0.1 1 calc R U P B 3
H54D H -0.206434 -0.347777 -0.204191 0.087 Uiso 0.15 1 calc R U P C 2
H54C H -0.171155 -0.420136 -0.242956 0.087 Uiso 0.15 1 calc R U P C 2
Cl2A Cl -0.1476(7) -0.4414(7) -0.2844(8) 0.077(4) Uani 0.25 1 d D U P D 1
S1 S -0.27220(14) -0.30902(16) -0.4118(2) 0.0477(7) Uani 0.85 1 d . . P E 1
C5A C -0.1000(13) -0.3024(15) -0.9098(19) 0.082(6) Uani 0.5 1 d D U P F 1
H5AA H -0.131101 -0.341377 -0.925794 0.124 Uiso 0.5 1 calc R U P F 1
H5AB H -0.085127 -0.278222 -0.967573 0.124 Uiso 0.5 1 calc R U P F 1
H5AC H -0.121257 -0.266290 -0.868820 0.124 Uiso 0.5 1 calc R U P F 1
C6A C -0.0739(15) -0.3998(13) -0.8031(19) 0.095(7) Uani 0.5 1 d D U P F 1
H6AA H -0.087581 -0.437860 -0.847723 0.143 Uiso 0.5 1 calc R U P F 1
H6AB H -0.112172 -0.380471 -0.770019 0.143 Uiso 0.5 1 calc R U P F 1
H6AC H -0.043472 -0.420972 -0.757275 0.143 Uiso 0.5 1 calc R U P F 1
C7A C 0.0135(17) -0.369(2) -0.918(3) 0.103(9) Uani 0.5 1 d D U P F 1
H7AA H 0.039302 -0.404048 -0.881463 0.154 Uiso 0.5 1 calc R U P F 1
H7AB H 0.041756 -0.329580 -0.941363 0.154 Uiso 0.5 1 calc R U P F 1
H7AC H -0.006254 -0.394613 -0.972195 0.154 Uiso 0.5 1 calc R U P F 1
C16A C 0.0667(10) 0.0113(13) -0.2671(14) 0.072(5) Uani 0.6 1 d D U P G 1
H16A H 0.072383 -0.038659 -0.242504 0.108 Uiso 0.6 1 calc R U P G 1
H16B H 0.020967 0.018688 -0.284799 0.108 Uiso 0.6 1 calc R U P G 1
H16C H 0.078885 0.046975 -0.218518 0.108 Uiso 0.6 1 calc R U P G 1
C17A C 0.1160(13) 0.1046(9) -0.3788(18) 0.081(6) Uani 0.6 1 d D U P G 1
H17A H 0.072281 0.124039 -0.391114 0.122 Uiso 0.6 1 calc R U P G 1
H17B H 0.143489 0.111857 -0.434486 0.122 Uiso 0.6 1 calc R U P G 1
H17C H 0.135203 0.130519 -0.324960 0.122 Uiso 0.6 1 calc R U P G 1
C18A C 0.1778(10) -0.0053(14) -0.3169(19) 0.089(6) Uani 0.6 1 d D U P G 1
H18A H 0.187441 0.020330 -0.257772 0.133 Uiso 0.6 1 calc R U P G 1
H18B H 0.212344 0.004775 -0.362745 0.133 Uiso 0.6 1 calc R U P G 1
H18C H 0.175350 -0.058310 -0.305163 0.133 Uiso 0.6 1 calc R U P G 1
C45A C -0.1693(5) -0.2242(6) -0.3420(10) 0.035(3) Uani 0.85 1 d . U P E 1
H45A H -0.146110 -0.270715 -0.328525 0.042 Uiso 0.85 1 calc R U P E 1
H45B H -0.195593 -0.210963 -0.286046 0.042 Uiso 0.85 1 calc R U P E 1
C46A C -0.2129(5) -0.2338(6) -0.4258(8) 0.041(2) Uani 0.85 1 d . U P E 1
H46A H -0.237456 -0.186986 -0.435865 0.049 Uiso 0.85 1 calc R U P E 1
C47 C -0.3401(6) -0.2588(8) -0.3576(10) 0.065(3) Uani 0.85 1 d D U P E 1
H47A H -0.376500 -0.293327 -0.345860 0.078 Uiso 0.85 1 calc R U P E 1
H47B H -0.325791 -0.239012 -0.295963 0.078 Uiso 0.85 1 calc R U P E 1
C48 C -0.3643(5) -0.1962(7) -0.4181(10) 0.060(3) Uani 0.85 1 d D U P E 1
C49 C -0.3575(7) -0.1225(8) -0.3896(13) 0.087(4) Uani 0.85 1 d D U P E 1
H49 H -0.340127 -0.110775 -0.329349 0.104 Uiso 0.85 1 calc R U P E 1
C50 C -0.3762(9) -0.0687(9) -0.4495(14) 0.107(5) Uani 0.85 1 d D U P E 1
H50 H -0.370176 -0.019097 -0.430394 0.128 Uiso 0.85 1 calc R U P E 1
C51 C -0.4035(7) -0.0819(9) -0.5372(15) 0.097(5) Uani 0.85 1 d D U P E 1
H51 H -0.416346 -0.042672 -0.577372 0.116 Uiso 0.85 1 calc R U P E 1
C52 C -0.4112(7) -0.1525(8) -0.5630(13) 0.083(4) Uani 0.85 1 d D U P E 1
H52 H -0.430039 -0.163798 -0.622332 0.100 Uiso 0.85 1 calc R U P E 1
C53 C -0.3918(5) -0.2087(7) -0.5039(11) 0.066(3) Uani 0.85 1 d D U P E 1
H53 H -0.397874 -0.258038 -0.523998 0.080 Uiso 0.85 1 calc R U P E 1
Cl2B Cl -0.0993(7) -0.3469(13) -0.1672(15) 0.071(6) Uani 0.15 1 d D U P D 2
C5B C -0.1122(10) -0.3543(19) -0.859(3) 0.088(7) Uani 0.5 1 d D U P F 2
H5BA H -0.122390 -0.381808 -0.916939 0.133 Uiso 0.5 1 calc R U P F 2
H5BB H -0.137255 -0.308362 -0.858739 0.133 Uiso 0.5 1 calc R U P F 2
H5BC H -0.123816 -0.383859 -0.804243 0.133 Uiso 0.5 1 calc R U P F 2
C6B C -0.0118(16) -0.4105(12) -0.809(2) 0.106(8) Uani 0.5 1 d D U P F 2
H6BA H 0.024113 -0.397726 -0.766126 0.158 Uiso 0.5 1 calc R U P F 2
H6BB H 0.004075 -0.443994 -0.857538 0.158 Uiso 0.5 1 calc R U P F 2
H6BC H -0.046599 -0.434560 -0.772661 0.158 Uiso 0.5 1 calc R U P F 2
C7B C -0.0025(18) -0.3383(19) -0.9516(16) 0.091(9) Uani 0.5 1 d D U P F 2
H7BA H -0.001590 -0.388643 -0.976053 0.136 Uiso 0.5 1 calc R U P F 2
H7BB H 0.042207 -0.320975 -0.941648 0.136 Uiso 0.5 1 calc R U P F 2
H7BC H -0.024475 -0.306160 -0.997031 0.136 Uiso 0.5 1 calc R U P F 2
C16B C 0.0493(12) 0.0655(16) -0.331(3) 0.069(6) Uani 0.4 1 d D U P G 2
H16D H 0.015608 0.031371 -0.309050 0.103 Uiso 0.4 1 calc R U P G 2
H16E H 0.033461 0.091603 -0.387061 0.103 Uiso 0.4 1 calc R U P G 2
H16F H 0.059203 0.101040 -0.281317 0.103 Uiso 0.4 1 calc R U P G 2
C17B C 0.1604(15) 0.0818(16) -0.393(2) 0.071(7) Uani 0.4 1 d D U P G 2
H17D H 0.139282 0.111929 -0.440982 0.107 Uiso 0.4 1 calc R U P G 2
H17E H 0.198865 0.057664 -0.419503 0.107 Uiso 0.4 1 calc R U P G 2
H17F H 0.173821 0.113187 -0.339897 0.107 Uiso 0.4 1 calc R U P G 2
C18B C 0.1330(16) -0.0302(16) -0.2799(19) 0.072(6) Uani 0.4 1 d D U P G 2
H18D H 0.122535 -0.009224 -0.218102 0.108 Uiso 0.4 1 calc R U P G 2
H18E H 0.180195 -0.038058 -0.284465 0.108 Uiso 0.4 1 calc R U P G 2
H18F H 0.110370 -0.077248 -0.287385 0.108 Uiso 0.4 1 calc R U P G 2
C45B C -0.184(2) -0.202(4) -0.354(7) 0.034(11) Uani 0.15 1 d D U P E 2
H45C H -0.202843 -0.206974 -0.292804 0.041 Uiso 0.15 1 calc R U P E 2
C46B C -0.2129(5) -0.2338(6) -0.4258(8) 0.041(2) Uani 0.15 1 d . . P E 2
H46B H -0.257746 -0.246583 -0.423309 0.049 Uiso 0.15 1 calc R U P E 2
Cl2C Cl -0.1040(13) -0.4080(16) -0.238(2) 0.063(6) Uani 0.1 1 d D U P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3881(18) . ?
Au1 P2 2.370(2) . ?
Au1 C1 2.082(8) . ?
Au1 C20 2.095(6) . ?
Cl1 C54 1.706(14) . ?
P1 C21 1.805(9) . ?
P1 C27 1.816(11) . ?
P1 C46A 1.872(11) . ?
P1 C46B 1.872(11) . ?
P2 C33 1.805(10) . ?
P2 C39 1.796(9) . ?
P2 C45A 1.849(11) . ?
P2 C45B 1.80(3) . ?
P3 F1 1.557(10) . ?
P3 F2 1.546(9) . ?
P3 F3 1.557(9) . ?
P3 F4 1.565(10) . ?
P3 F5 1.544(14) . ?
P3 F6 1.530(13) . ?
C1 C2 1.389(12) . ?
C1 C10 1.397(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(13) . ?
C3 C4 1.553(15) . ?
C3 C8 1.395(14) . ?
C4 C5A 1.572(19) . ?
C4 C6A 1.544(18) . ?
C4 C7A 1.517(19) . ?
C4 C5B 1.518(18) . ?
C4 C6B 1.613(18) . ?
C4 C7B 1.546(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(14) . ?
C10 C11 1.457(13) . ?
C11 C12 1.406(12) . ?
C11 C20 1.358(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(17) . ?
C14 C15 1.554(14) . ?
C14 C19 1.391(12) . ?
C15 C16A 1.578(18) . ?
C15 C17A 1.536(17) . ?
C15 C18A 1.554(17) . ?
C15 C16B 1.54(2) . ?
C15 C17B 1.566(19) . ?
C15 C18B 1.51(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(14) . ?
C21 C22 1.382(11) . ?
C21 C26 1.395(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(15) . ?
C27 C32 1.386(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.347(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(16) . ?
C33 C38 1.386(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.35(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(14) . ?
C39 C44 1.373(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.443(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.334(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.320(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.442(16) . ?
C44 H44 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54E 0.9900 . ?
C54 H54F 0.9900 . ?
C54 H54D 0.9900 . ?
C54 H54C 0.9900 . ?
C54 Cl2A 1.780(18) . ?
C54 Cl2B 1.733(18) . ?
C54 Cl2C 1.66(2) . ?
S1 C46A 1.842(10) . ?
S1 C47 1.835(13) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.498(17) . ?
C46A H46A 1.0000 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(17) . ?
C48 C49 1.409(14) . ?
C48 C53 1.362(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.352(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.345(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(16) . ?
C53 H53 0.9500 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C45B H45C 0.9500 . ?
C45B C46B 1.31(8) . ?
C46B H46B 0.9500 . ?

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
P2 Au1 P1 84.47(7) . . ?
C1 Au1 P1 97.1(2) . . ?
C1 Au1 P2 178.0(2) . . ?
C1 Au1 C20 80.0(4) . . ?
C20 Au1 P1 175.6(3) . . ?
C20 Au1 P2 98.5(3) . . ?
C21 P1 Au1 113.9(3) . . ?
C21 P1 C27 111.6(4) . . ?
C21 P1 C46A 108.9(4) . . ?
C21 P1 C46B 108.9(4) . . ?
C27 P1 Au1 112.9(3) . . ?
C27 P1 C46A 102.8(4) . . ?
C27 P1 C46B 102.8(4) . . ?
C46A P1 Au1 105.8(3) . . ?
C46B P1 Au1 105.8(3) . . ?
C33 P2 Au1 118.2(3) . . ?
C33 P2 C45A 103.4(5) . . ?
C39 P2 Au1 111.8(3) . . ?
C39 P2 C33 109.8(4) . . ?
C39 P2 C45A 107.9(5) . . ?
C39 P2 C45B 92(2) . . ?
C45A P2 Au1 104.8(5) . . ?
C45B P2 Au1 107(3) . . ?
C45B P2 C33 115(3) . . ?
F1 P3 F3 178.8(8) . . ?
F1 P3 F4 88.8(6) . . ?
F2 P3 F1 91.0(5) . . ?
F2 P3 F3 88.4(6) . . ?
F2 P3 F4 179.7(7) . . ?
F3 P3 F4 91.8(6) . . ?
F5 P3 F1 90.7(9) . . ?
F5 P3 F2 91.6(8) . . ?
F5 P3 F3 88.3(8) . . ?
F5 P3 F4 88.2(8) . . ?
F6 P3 F1 94.2(9) . . ?
F6 P3 F2 91.5(8) . . ?
F6 P3 F3 86.8(8) . . ?
F6 P3 F4 88.7(9) . . ?
F6 P3 F5 174.1(10) . . ?
C2 C1 Au1 126.4(6) . . ?
C2 C1 C10 120.3(8) . . ?
C10 C1 Au1 113.2(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 119.2(9) . . ?
C2 C3 C8 118.4(9) . . ?
C8 C3 C4 122.3(9) . . ?
C3 C4 C5A 104.7(12) . . ?
C3 C4 C6B 103.6(13) . . ?
C6A C4 C3 113.5(13) . . ?
C6A C4 C5A 100.2(15) . . ?
C7A C4 C3 112.7(18) . . ?
C7A C4 C5A 116(2) . . ?
C7A C4 C6A 108.8(16) . . ?
C5B C4 C3 119.5(14) . . ?
C5B C4 C6B 100.7(15) . . ?
C5B C4 C7B 117(2) . . ?
C7B C4 C3 111.3(16) . . ?
C7B C4 C6B 100.3(15) . . ?
C3 C8 H8 119.3 . . ?
C9 C8 C3 121.3(9) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(9) . . ?
C10 C9 H9 120.0 . . ?
C1 C10 C9 118.5(8) . . ?
C1 C10 C11 116.2(8) . . ?
C9 C10 C11 125.3(8) . . ?
C12 C11 C10 124.5(9) . . ?
C20 C11 C10 116.7(7) . . ?
C20 C11 C12 118.8(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(7) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 121.2(8) . . ?
C13 C14 C19 118.2(8) . . ?
C19 C14 C15 120.6(9) . . ?
C14 C15 C16A 113.3(10) . . ?
C14 C15 C18A 110.2(11) . . ?
C14 C15 C17B 108.1(13) . . ?
C17A C15 C14 113.7(12) . . ?
C17A C15 C16A 108.9(15) . . ?
C17A C15 C18A 109.6(16) . . ?
C18A C15 C16A 100.3(16) . . ?
C16B C15 C14 103.7(13) . . ?
C16B C15 C17B 104.6(19) . . ?
C18B C15 C14 106.9(13) . . ?
C18B C15 C16B 113(2) . . ?
C18B C15 C17B 119.0(19) . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C20 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C11 C20 Au1 113.9(7) . . ?
C11 C20 C19 121.4(7) . . ?
C19 C20 Au1 124.7(7) . . ?
C22 C21 P1 123.6(7) . . ?
C22 C21 C26 119.0(8) . . ?
C26 C21 P1 117.3(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(9) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(10) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.8(9) . . ?
C25 C26 H26 120.6 . . ?
C28 C27 P1 118.5(8) . . ?
C32 C27 P1 123.7(9) . . ?
C32 C27 C28 117.7(10) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(10) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(10) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(11) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(11) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.1(11) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P2 122.5(8) . . ?
C38 C33 P2 118.5(8) . . ?
C38 C33 C34 119.0(10) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(12) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(13) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(12) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(13) . . ?
C38 C37 H37 120.7 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.1(12) . . ?
C37 C38 H38 119.5 . . ?
C40 C39 P2 117.8(7) . . ?
C44 C39 P2 122.2(9) . . ?
C44 C39 C40 119.9(10) . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 117.9(10) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(12) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(11) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(11) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 119.0(12) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
Cl1 C54 H54A 108.5 . . ?
Cl1 C54 H54B 108.5 . . ?
Cl1 C54 H54E 107.1 . . ?
Cl1 C54 H54F 107.1 . . ?
Cl1 C54 H54D 109.0 . . ?
Cl1 C54 H54C 109.0 . . ?
Cl1 C54 Cl2A 115.0(11) . . ?
Cl1 C54 Cl2B 112.8(12) . . ?
H54A C54 H54B 107.5 . . ?
H54E C54 H54F 106.8 . . ?
H54D C54 H54C 107.8 . . ?
Cl2A C54 H54A 108.5 . . ?
Cl2A C54 H54B 108.5 . . ?
Cl2B C54 H54D 109.0 . . ?
Cl2B C54 H54C 109.0 . . ?
Cl2C C54 Cl1 121.1(15) . . ?
Cl2C C54 H54E 107.1 . . ?
Cl2C C54 H54F 107.1 . . ?
C47 S1 C46A 100.2(6) . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
P2 C45A H45A 109.9 . . ?
P2 C45A H45B 109.9 . . ?
H45A C45A H45B 108.3 . . ?
C46A C45A P2 109.1(8) . . ?
C46A C45A H45A 109.9 . . ?
C46A C45A H45B 109.9 . . ?
P1 C46A H46A 108.4 . . ?
S1 C46A P1 108.2(6) . . ?
S1 C46A H46A 108.4 . . ?
C45A C46A P1 110.1(7) . . ?
C45A C46A S1 113.3(8) . . ?
C45A C46A H46A 108.4 . . ?
S1 C47 H47A 109.0 . . ?
S1 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 S1 112.7(9) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C49 C48 C47 121.5(13) . . ?
C53 C48 C47 121.3(11) . . ?
C53 C48 C49 117.2(14) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.7(15) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 118.2 . . ?
C49 C50 C51 123.7(16) . . ?
C51 C50 H50 118.2 . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.1(17) . . ?
C52 C51 H51 121.4 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(17) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 122.6(13) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C4 C5B H5BA 109.5 . . ?
C4 C5B H5BB 109.5 . . ?
C4 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4 C6B H6BA 109.5 . . ?
C4 C6B H6BB 109.5 . . ?
C4 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4 C7B H7BA 109.5 . . ?
C4 C7B H7BB 109.5 . . ?
C4 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P2 C45B H45C 119.1 . . ?
C46B C45B P2 122(5) . . ?
C46B C45B H45C 119.1 . . ?
P1 C46B H46B 121.0 . . ?
C45B C46B P1 118(3) . . ?
C45B C46B H46B 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C21 C22 -170.9(7) . . . . ?
Au1 P1 C21 C26 12.3(10) . . . . ?
Au1 P1 C27 C28 -58.2(9) . . . . ?
Au1 P1 C27 C32 118.2(9) . . . . ?
Au1 P1 C46A S1 -160.6(4) . . . . ?
Au1 P1 C46A C45A -36.3(8) . . . . ?
Au1 P1 C46B C45B -16(3) . . . . ?
Au1 P2 C33 C34 141.8(9) . . . . ?
Au1 P2 C33 C38 -38.5(10) . . . . ?
Au1 P2 C39 C40 -24.2(8) . . . . ?
Au1 P2 C39 C44 154.4(7) . . . . ?
Au1 P2 C45A C46A -48.8(8) . . . . ?
Au1 P2 C45B C46B -15(6) . . . . ?
Au1 C1 C2 C3 -175.5(7) . . . . ?
Au1 C1 C10 C9 177.5(7) . . . . ?
Au1 C1 C10 C11 0.3(9) . . . . ?
P1 C21 C22 C23 -179.0(8) . . . . ?
P1 C21 C26 C25 176.0(17) . . . . ?
P1 C27 C28 C29 179.1(9) . . . . ?
P1 C27 C32 C31 -179.0(9) . . . . ?
P2 C33 C34 C35 176.4(11) . . . . ?
P2 C33 C38 C37 -176.1(10) . . . . ?
P2 C39 C40 C41 179.0(8) . . . . ?
P2 C39 C44 C43 -178.2(8) . . . . ?
P2 C45A C46A P1 55.9(9) . . . . ?
P2 C45A C46A S1 177.2(6) . . . . ?
P2 C45B C46B P1 21(6) . . . . ?
C1 C2 C3 C4 175.9(9) . . . . ?
C1 C2 C3 C8 -1.6(14) . . . . ?
C1 C10 C11 C12 179.0(8) . . . . ?
C1 C10 C11 C20 1.2(12) . . . . ?
C2 C1 C10 C9 0.3(13) . . . . ?
C2 C1 C10 C11 -177.0(8) . . . . ?
C2 C3 C4 C5A 76.1(17) . . . . ?
C2 C3 C4 C6A -32.2(18) . . . . ?
C2 C3 C4 C7A -156.4(19) . . . . ?
C2 C3 C4 C5B 29(2) . . . . ?
C2 C3 C4 C6B -82.2(16) . . . . ?
C2 C3 C4 C7B 170.8(17) . . . . ?
C2 C3 C8 C9 0.4(16) . . . . ?
C3 C8 C9 C10 1.2(16) . . . . ?
C4 C3 C8 C9 -177.1(11) . . . . ?
C8 C3 C4 C5A -106.5(17) . . . . ?
C8 C3 C4 C6A 145.2(16) . . . . ?
C8 C3 C4 C7A 21(2) . . . . ?
C8 C3 C4 C5B -153.9(19) . . . . ?
C8 C3 C4 C6B 95.2(16) . . . . ?
C8 C3 C4 C7B -12(2) . . . . ?
C8 C9 C10 C1 -1.5(14) . . . . ?
C8 C9 C10 C11 175.5(9) . . . . ?
C9 C10 C11 C12 2.0(15) . . . . ?
C9 C10 C11 C20 -175.9(9) . . . . ?
C10 C1 C2 C3 1.3(13) . . . . ?
C10 C11 C12 C13 -177.7(9) . . . . ?
C10 C11 C20 Au1 -2.0(10) . . . . ?
C10 C11 C20 C19 177.1(8) . . . . ?
C11 C12 C13 C14 0.0(15) . . . . ?
C12 C11 C20 Au1 -180.0(7) . . . . ?
C12 C11 C20 C19 -0.9(13) . . . . ?
C12 C13 C14 C15 177.5(9) . . . . ?
C12 C13 C14 C19 0.6(15) . . . . ?
C13 C14 C15 C16A -172.8(13) . . . . ?
C13 C14 C15 C17A 62.2(16) . . . . ?
C13 C14 C15 C18A -61.3(17) . . . . ?
C13 C14 C15 C16B 132.1(18) . . . . ?
C13 C14 C15 C17B 21.4(19) . . . . ?
C13 C14 C15 C18B -107.8(17) . . . . ?
C13 C14 C19 C20 -1.4(14) . . . . ?
C14 C19 C20 Au1 -179.5(7) . . . . ?
C14 C19 C20 C11 1.5(14) . . . . ?
C15 C14 C19 C20 -178.3(8) . . . . ?
C19 C14 C15 C16A 4.1(17) . . . . ?
C19 C14 C15 C17A -121.0(15) . . . . ?
C19 C14 C15 C18A 115.5(16) . . . . ?
C19 C14 C15 C16B -51.1(19) . . . . ?
C19 C14 C15 C17B -161.8(17) . . . . ?
C19 C14 C15 C18B 69.1(18) . . . . ?
C20 C11 C12 C13 0.1(14) . . . . ?
C21 P1 C27 C28 171.9(7) . . . . ?
C21 P1 C27 C32 -11.6(10) . . . . ?
C21 P1 C46A S1 -37.8(6) . . . . ?
C21 P1 C46A C45A 86.6(8) . . . . ?
C21 P1 C46B C45B 107(3) . . . . ?
C21 C22 C23 C24 3.6(18) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C21 3(3) . . . . ?
C26 C21 C22 C23 -2.3(17) . . . . ?
C27 P1 C21 C22 -41.5(9) . . . . ?
C27 P1 C21 C26 141.6(10) . . . . ?
C27 P1 C46A S1 80.8(6) . . . . ?
C27 P1 C46A C45A -154.9(8) . . . . ?
C27 P1 C46B C45B -134(3) . . . . ?
C27 C28 C29 C30 -1.7(17) . . . . ?
C28 C27 C32 C31 -2.5(16) . . . . ?
C28 C29 C30 C31 1.0(18) . . . . ?
C29 C30 C31 C32 -1.2(17) . . . . ?
C30 C31 C32 C27 2.0(17) . . . . ?
C32 C27 C28 C29 2.5(16) . . . . ?
C33 P2 C39 C40 109.1(8) . . . . ?
C33 P2 C39 C44 -72.3(8) . . . . ?
C33 P2 C45A C46A -173.3(8) . . . . ?
C33 P2 C45B C46B -148(4) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C34 C33 C38 C37 3.6(18) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C38 3(2) . . . . ?
C36 C37 C38 C33 -3(2) . . . . ?
C38 C33 C34 C35 -3.2(19) . . . . ?
C39 P2 C33 C34 12.0(11) . . . . ?
C39 P2 C33 C38 -168.4(8) . . . . ?
C39 P2 C45A C46A 70.4(9) . . . . ?
C39 P2 C45B C46B 99(5) . . . . ?
C39 C40 C41 C42 -2.0(16) . . . . ?
C40 C39 C44 C43 0.4(14) . . . . ?
C40 C41 C42 C43 2.8(19) . . . . ?
C41 C42 C43 C44 -2.0(19) . . . . ?
C42 C43 C44 C39 0.3(16) . . . . ?
C44 C39 C40 C41 0.4(14) . . . . ?
S1 C47 C48 C49 -113.9(13) . . . . ?
S1 C47 C48 C53 64.1(14) . . . . ?
C45A P2 C33 C34 -102.9(11) . . . . ?
C45A P2 C33 C38 76.7(10) . . . . ?
C45A P2 C39 C40 -138.9(8) . . . . ?
C45A P2 C39 C44 39.7(9) . . . . ?
C46A P1 C21 C22 71.3(9) . . . . ?
C46A P1 C21 C26 -105.5(10) . . . . ?
C46A P1 C27 C28 55.4(8) . . . . ?
C46A P1 C27 C32 -128.2(10) . . . . ?
C46A S1 C47 C48 58.7(10) . . . . ?
C47 S1 C46A P1 -148.1(6) . . . . ?
C47 S1 C46A C45A 89.5(9) . . . . ?
C47 C48 C49 C50 175.7(14) . . . . ?
C47 C48 C53 C52 -176.4(12) . . . . ?
C48 C49 C50 C51 2(3) . . . . ?
C49 C48 C53 C52 1.6(18) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C48 0(2) . . . . ?
C53 C48 C49 C50 -2(2) . . . . ?
C45B P2 C33 C34 -90(3) . . . . ?
C45B P2 C33 C38 89(3) . . . . ?
C45B P2 C39 C40 -133(3) . . . . ?
C45B P2 C39 C44 45(3) . . . . ?
C46B P1 C21 C22 71.3(9) . . . . ?
C46B P1 C21 C26 -105.5(10) . . . . ?
C46B P1 C27 C28 55.4(8) . . . . ?
C46B P1 C27 C32 -128.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 2340609'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47.5 H50.5 Au O0.75 P2 S0.75 +, F6 P -'
_chemical_formula_sum            'C47.50 H50.50 Au F6 O0.75 P3 S0.75'
_chemical_formula_weight         1061.30
_chemical_melting_point          ?
_vrf_PLAT972_2e                  
;
PROBLEM: Check Calcd Resid. Dens.  0.59Ang From C47            -3.73 eA-3  
RESPONSE: Presence of negative residual density is usual 
when there are absorption correction problems 
due to the presence of heavy atoms in the crystal.
;
_vrf_PLAT971_2e                  
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Au1             2.74 eA-3  
RESPONSE: Despite our repeated attempts at improving the absorption correction, 
some weak unresolved electron density remains close to the gold atom.
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9276(9)
_cell_length_b                   10.8859(10)
_cell_length_c                   22.748(2)
_cell_angle_alpha                100.7210(10)
_cell_angle_beta                 92.650(2)
_cell_angle_gamma                91.870(2)
_cell_volume                     2410.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0699 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.7658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1063
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.024
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10245
_reflns_number_total             12779
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.632
_refine_diff_density_min         -3.459
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12779
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+14.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          
;
'PF6- counter-ion, one of the phenyl groups and one of the t-Bu groups are disordered 
over 2 positions with occupancy rates of 62.5/37.5, 65/35 and 50/50 respectively.
Restraint commands are applied on them to have correct ADPs parameters and bond lengths.
The crystal structure is a mixture of the -P-CH=CH-P- compound (25%) 
and the -P-CH2-CH(S-CH2-CH2-OH)-P-(75%) compound, occupying the same location.
The -S-(CH2)2-OH group is also disordered over 2 positions with an occupancy rate of 40/35.
Restraint commands are applied on them to have correct ADPs parameters and bond lengths.'
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71161(3) 0.33370(3) 0.29231(2) 0.03167(10) Uani 1 1 d . . . . .
S1 S 0.7472(4) 0.0067(3) 0.17556(14) 0.0521(8) Uani 0.75 1 d . . P . .
P1 P 0.5454(2) 0.16753(18) 0.27743(9) 0.0341(4) Uani 1 1 d . . . . .
P2 P 0.7154(2) 0.2888(2) 0.18583(10) 0.0398(5) Uani 1 1 d D . . . .
C1 C 0.8546(8) 0.4831(6) 0.3086(3) 0.0305(15) Uani 1 1 d . . . . .
C2 C 0.9145(8) 0.5370(7) 0.2665(4) 0.0389(18) Uani 1 1 d . . . . .
H2 H 0.893952 0.504019 0.225267 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0067(9) 0.6409(8) 0.2827(4) 0.047(2) Uani 1 1 d . . . . .
C4 C 1.0734(13) 0.7001(11) 0.2351(5) 0.066(3) Uani 1 1 d D U . . .
C8 C 1.0346(9) 0.6843(8) 0.3434(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 1.097096 0.753160 0.355865 0.060 Uiso 1 1 calc R U . . .
C9 C 0.9742(9) 0.6303(8) 0.3860(4) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.995888 0.662499 0.427244 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8812(7) 0.5286(7) 0.3698(4) 0.0349(17) Uani 1 1 d . . . . .
C11 C 0.8091(7) 0.4666(7) 0.4114(3) 0.0337(16) Uani 1 1 d . . . . .
C12 C 0.8225(9) 0.4975(9) 0.4733(4) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.886223 0.561714 0.491670 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7459(9) 0.4374(10) 0.5084(4) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.757527 0.461275 0.550709 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6505(9) 0.3415(8) 0.4840(4) 0.0394(18) Uani 1 1 d . . . . .
C15 C 0.5642(10) 0.2733(9) 0.5235(4) 0.051(2) Uani 1 1 d . U . . .
C16 C 0.5363(17) 0.3685(13) 0.5819(6) 0.098(4) Uani 1 1 d . U . . .
H16A H 0.484444 0.437078 0.571253 0.147 Uiso 1 1 calc R U . . .
H16B H 0.484759 0.325845 0.608402 0.147 Uiso 1 1 calc R U . . .
H16C H 0.622277 0.402320 0.602388 0.147 Uiso 1 1 calc R U . . .
C17 C 0.4293(14) 0.2296(17) 0.4945(7) 0.102(5) Uani 1 1 d . U . . .
H17A H 0.382843 0.300692 0.483409 0.153 Uiso 1 1 calc R U . . .
H17B H 0.440627 0.166533 0.458418 0.153 Uiso 1 1 calc R U . . .
H17C H 0.375780 0.192803 0.522442 0.153 Uiso 1 1 calc R U . . .
C18 C 0.6424(16) 0.1722(14) 0.5419(7) 0.096(4) Uani 1 1 d . U . . .
H18A H 0.729723 0.206924 0.560649 0.144 Uiso 1 1 calc R U . . .
H18B H 0.592234 0.134516 0.570637 0.144 Uiso 1 1 calc R U . . .
H18C H 0.657081 0.108246 0.506614 0.144 Uiso 1 1 calc R U . . .
C19 C 0.6380(8) 0.3107(7) 0.4211(3) 0.0332(16) Uani 1 1 d . . . . .
H19 H 0.574795 0.246268 0.402342 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7146(7) 0.3713(6) 0.3868(3) 0.0275(15) Uani 1 1 d . . . . .
C21 C 0.5999(8) 0.0263(7) 0.3003(4) 0.0360(17) Uani 1 1 d . . . . .
C22 C 0.7202(9) 0.0294(8) 0.3346(4) 0.0417(19) Uani 1 1 d . . . . .
H22 H 0.770096 0.106212 0.348188 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7662(11) -0.0810(9) 0.3486(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.847773 -0.080193 0.372225 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6925(11) -0.1935(9) 0.3280(5) 0.057(3) Uani 1 1 d . . . . .
H24 H 0.724779 -0.269076 0.337414 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5760(11) -0.1957(8) 0.2948(5) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.526509 -0.272749 0.281364 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5284(10) -0.0878(8) 0.2802(5) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.446754 -0.090524 0.256380 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3356(10) 0.3254(9) 0.3048(5) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.388377 0.382358 0.287533 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2103(12) 0.3597(10) 0.3256(6) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.176527 0.438471 0.321494 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1363(11) 0.2795(11) 0.3520(6) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.050897 0.302907 0.366556 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1837(11) 0.1655(11) 0.3576(6) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.131276 0.110527 0.376241 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3085(10) 0.1294(9) 0.3363(6) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.340758 0.050252 0.340688 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3856(8) 0.2078(7) 0.3089(4) 0.0383(18) Uani 1 1 d . . . . .
C33 C 0.5087(8) 0.1238(8) 0.1966(4) 0.0430(18) Uani 1 1 d D U . . .
H33A H 0.465564 0.038629 0.187212 0.052 Uiso 0.75 1 calc R U P A 1
H33B H 0.444082 0.182300 0.183789 0.052 Uiso 0.75 1 calc R U P A 1
H33 H 0.437284 0.064427 0.181527 0.052 Uiso 0.25 1 calc R U P B 2
C35 C 0.6119(11) 0.3886(10) 0.1497(4) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.5370(16) 0.3426(13) 0.0956(5) 0.087(4) Uani 1 1 d . . . . .
H36 H 0.539620 0.256837 0.077418 0.104 Uiso 1 1 calc R U . . .
C37 C 0.459(2) 0.4231(16) 0.0686(7) 0.112(6) Uani 1 1 d . . . . .
H37 H 0.407281 0.391702 0.032429 0.135 Uiso 1 1 calc R U . . .
C38 C 0.457(2) 0.5461(17) 0.0938(7) 0.111(6) Uani 1 1 d . . . . .
H38 H 0.408579 0.601327 0.073854 0.134 Uiso 1 1 calc R U . . .
C39 C 0.5271(15) 0.5929(13) 0.1491(6) 0.084(4) Uani 1 1 d . . . . .
H39 H 0.520440 0.678105 0.167603 0.101 Uiso 1 1 calc R U . . .
C40 C 0.6046(13) 0.5153(11) 0.1764(5) 0.068(3) Uani 1 1 d . . . . .
H40 H 0.653432 0.547170 0.213242 0.082 Uiso 1 1 calc R U . . .
C47 C 0.8248(15) -0.0353(13) 0.1051(7) 0.066(3) Uani 0.75 1 d D U P F .
H47A H 0.857617 0.043248 0.093530 0.079 Uiso 0.4 1 calc R U P C 1
H47B H 0.905389 -0.082827 0.112236 0.079 Uiso 0.4 1 calc R U P C 1
H47C H 0.809337 0.031936 0.081952 0.079 Uiso 0.35 1 calc R U P D 2
H47D H 0.923420 -0.037139 0.113431 0.079 Uiso 0.35 1 calc R U P D 2
P3A P 0.2880(5) -0.1073(5) 0.0676(2) 0.0673(13) Uani 0.625 1 d . . P E 1
F1A F 0.3588(11) 0.0245(11) 0.0746(4) 0.074(3) Uani 0.625 1 d . . P E 1
F2A F 0.1612(14) -0.0648(15) 0.0369(6) 0.111(5) Uani 0.625 1 d . . P E 1
F3A F 0.2203(16) -0.2372(14) 0.0622(7) 0.122(5) Uani 0.625 1 d . . P E 1
F4A F 0.4199(15) -0.1486(12) 0.0966(9) 0.147(8) Uani 0.625 1 d D . P E 1
F5A F 0.2302(18) -0.0638(15) 0.1306(6) 0.120(5) Uani 0.625 1 d . . P E 1
F6A F 0.3450(18) -0.1417(17) 0.0037(6) 0.141(7) Uani 0.625 1 d . . P E 1
O1A O 0.670(2) -0.212(2) 0.0666(11) 0.101(5) Uani 0.4 1 d D U P F 1
H1A H 0.587717 -0.230841 0.068646 0.152 Uiso 0.4 1 d DR U P F 1
C5A C 1.059(4) 0.8439(19) 0.2492(19) 0.102(12) Uani 0.5 1 d D U P G 1
H5AA H 0.966044 0.863456 0.239039 0.154 Uiso 0.5 1 calc R U P G 1
H5AB H 1.121149 0.883811 0.225548 0.154 Uiso 0.5 1 calc R U P G 1
H5AC H 1.080396 0.875249 0.291960 0.154 Uiso 0.5 1 calc R U P G 1
C6A C 1.220(3) 0.677(4) 0.236(2) 0.124(14) Uani 0.5 1 d D U P G 1
H6AA H 1.260078 0.709907 0.276734 0.186 Uiso 0.5 1 calc R U P G 1
H6AB H 1.263402 0.720101 0.207531 0.186 Uiso 0.5 1 calc R U P G 1
H6AC H 1.233242 0.587361 0.225926 0.186 Uiso 0.5 1 calc R U P G 1
C7A C 1.014(5) 0.655(4) 0.1728(12) 0.118(14) Uani 0.5 1 d D U P G 1
H7AA H 0.995158 0.564352 0.166389 0.178 Uiso 0.5 1 calc R U P G 1
H7AB H 1.078113 0.673675 0.143804 0.178 Uiso 0.5 1 calc R U P G 1
H7AC H 0.929937 0.697159 0.167289 0.178 Uiso 0.5 1 calc R U P G 1
C34A C 0.6348(10) 0.1263(9) 0.1619(5) 0.041(2) Uani 0.75 1 d D U P H 1
H34A H 0.608513 0.112343 0.118172 0.049 Uiso 0.75 1 calc R U P H 1
C41B C 0.888(2) 0.274(6) 0.1651(17) 0.103(7) Uani 0.35 1 d D U P H 1
C42B C 0.925(3) 0.307(5) 0.1123(16) 0.108(7) Uani 0.35 1 d D U P H 1
H42B H 0.862824 0.345018 0.089088 0.130 Uiso 0.35 1 calc R U P H 1
C43B C 1.054(3) 0.284(5) 0.0936(15) 0.114(6) Uani 0.35 1 d D U P H 1
H43B H 1.080957 0.307489 0.057609 0.137 Uiso 0.35 1 calc R U P H 1
C44B C 1.143(3) 0.227(5) 0.1273(17) 0.113(7) Uani 0.35 1 d D U P H 1
H44B H 1.231163 0.210366 0.113856 0.136 Uiso 0.35 1 calc R U P H 1
C45B C 1.106(3) 0.194(5) 0.1803(16) 0.107(7) Uani 0.35 1 d D U P H 1
H45B H 1.166619 0.151225 0.202367 0.129 Uiso 0.35 1 calc R U P H 1
C46B C 0.980(3) 0.224(6) 0.2007(17) 0.097(7) Uani 0.35 1 d D U P H 1
H46B H 0.956562 0.210102 0.239018 0.116 Uiso 0.35 1 calc R U P H 1
C48A C 0.746(4) -0.109(3) 0.0524(11) 0.084(4) Uani 0.4 1 d D U P F 1
H48A H 0.683241 -0.053638 0.035871 0.101 Uiso 0.4 1 calc R U P F 1
H48B H 0.808092 -0.141378 0.021027 0.101 Uiso 0.4 1 calc R U P F 1
O1B O 0.663(3) -0.118(3) 0.0373(13) 0.095(5) Uani 0.35 1 d D U P F 2
H1B H 0.613470 -0.109093 0.065579 0.143 Uiso 0.35 1 d R U P F 2
C01Q C 1.141(4) 0.829(3) 0.2625(18) 0.094(11) Uani 0.5 1 d D U P G 2
H01A H 1.072503 0.884377 0.281349 0.142 Uiso 0.5 1 calc R U P G 2
H01B H 1.180838 0.865782 0.230815 0.142 Uiso 0.5 1 calc R U P G 2
H01C H 1.211063 0.819147 0.292623 0.142 Uiso 0.5 1 calc R U P G 2
C9A C 1.168(4) 0.609(3) 0.206(2) 0.119(14) Uani 0.5 1 d D U P G 2
H9AA H 1.123124 0.526205 0.195350 0.179 Uiso 0.5 1 calc R U P G 2
H9AB H 1.246797 0.606397 0.233117 0.179 Uiso 0.5 1 calc R U P G 2
H9AC H 1.198052 0.635208 0.169201 0.179 Uiso 0.5 1 calc R U P G 2
C34B C 0.5807(18) 0.1740(18) 0.1588(11) 0.056(4) Uani 0.25 1 d D U P H 2
H34B H 0.561078 0.149330 0.116922 0.067 Uiso 0.25 1 calc R U P H 2
C41A C 0.8761(12) 0.285(2) 0.1516(7) 0.063(5) Uani 0.65 1 d D . P H 2
C42A C 0.8881(15) 0.318(3) 0.0958(8) 0.098(6) Uani 0.65 1 d D U P H 2
H42A H 0.814428 0.352918 0.077260 0.118 Uiso 0.65 1 calc R U P H 2
C43 C 0.963(3) 0.720(3) 0.1909(14) 0.091(10) Uani 0.5 1 d D U P G 2
H43A H 0.899546 0.647247 0.183228 0.136 Uiso 0.5 1 calc R U P G 2
H43C H 1.002174 0.730699 0.153290 0.136 Uiso 0.5 1 calc R U P G 2
H43D H 0.915139 0.795084 0.207232 0.136 Uiso 0.5 1 calc R U P G 2
C43A C 1.0093(17) 0.300(3) 0.0674(9) 0.117(6) Uani 0.65 1 d D U P H 2
H43E H 1.012048 0.299449 0.025589 0.140 Uiso 0.65 1 calc R U P H 2
C44A C 1.1259(18) 0.284(3) 0.1006(10) 0.120(7) Uani 0.65 1 d D U P H 2
H44A H 1.212597 0.297801 0.086448 0.144 Uiso 0.65 1 calc R U P H 2
C45A C 1.1121(17) 0.246(3) 0.1550(10) 0.112(6) Uani 0.65 1 d D U P H 2
H45A H 1.188397 0.217249 0.174194 0.134 Uiso 0.65 1 calc R U P H 2
C46A C 0.9897(16) 0.250(3) 0.1824(10) 0.101(6) Uani 0.65 1 d D U P H 2
H46A H 0.983210 0.230117 0.221022 0.121 Uiso 0.65 1 calc R U P H 2
C48B C 0.779(3) -0.158(2) 0.0661(18) 0.084(4) Uani 0.35 1 d D U P F 2
H48C H 0.846616 -0.189859 0.037232 0.101 Uiso 0.35 1 calc R U P F 2
H48D H 0.755279 -0.221958 0.089971 0.101 Uiso 0.35 1 calc R U P F 2
P3B P 1.000000 0.000000 0.500000 0.079(2) Uani 0.75 2 d DS U P . .
F1B F 1.1189(16) 0.0873(11) 0.5116(6) 0.130(5) Uani 0.75 1 d . U P . .
F2B F 0.9457(11) 0.1137(13) 0.4708(4) 0.131(6) Uani 0.75 1 d D U P . .
F3B F 0.9397(13) 0.0579(12) 0.5616(5) 0.111(4) Uani 0.75 1 d . U P . .


_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 P1 2.374(2) . ?
Au1 P2 2.382(2) . ?
Au1 C1 2.092(7) . ?
Au1 C20 2.111(7) . ?
S1 C47 1.799(15) . ?
S1 C34A 1.802(11) . ?
P1 C21 1.804(8) . ?
P1 C32 1.804(8) . ?
P1 C33 1.828(8) . ?
P2 C35 1.799(10) . ?
P2 C34A 1.891(10) . ?
P2 C41B 1.801(16) . ?
P2 C34B 1.805(18) . ?
P2 C41A 1.805(11) . ?
C1 C2 1.362(11) . ?
C1 C10 1.397(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(12) . ?
C3 C4 1.526(14) . ?
C3 C8 1.384(13) . ?
C4 C5A 1.55(2) . ?
C4 C6A 1.48(3) . ?
C4 C7A 1.50(2) . ?
C4 C01Q 1.54(2) . ?
C4 C9A 1.48(3) . ?
C4 C43 1.50(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(11) . ?
C10 C11 1.461(12) . ?
C11 C12 1.383(12) . ?
C11 C20 1.394(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(12) . ?
C14 C15 1.540(13) . ?
C14 C19 1.405(11) . ?
C15 C16 1.566(16) . ?
C15 C17 1.489(17) . ?
C15 C18 1.478(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.355(11) . ?
C21 C22 1.391(11) . ?
C21 C26 1.399(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.349(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.389(14) . ?
C27 C32 1.405(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34A 1.512(12) . ?
C33 C34B 1.325(18) . ?
C35 C36 1.407(15) . ?
C35 C40 1.405(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.41(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(16) . ?
C40 H40 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48A 1.489(17) . ?
C47 C48B 1.502(9) . ?
P3A F1A 1.555(12) . ?
P3A F2A 1.538(14) . ?
P3A F3A 1.527(15) . ?
P3A F4A 1.555(14) . ?
P3A F5A 1.563(14) . ?
P3A F6A 1.569(14) . ?
O1A H1A 0.8401 . ?
O1A C48A 1.417(9) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C34A H34A 1.0000 . ?
C41B C42B 1.379(11) . ?
C41B C46B 1.383(11) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.382(11) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.382(11) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.383(12) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.386(12) . ?
C46B H46B 0.9500 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
O1B H1B 0.8200 . ?
O1B C48B 1.419(10) . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C34B H34B 0.9500 . ?
C41A C42A 1.392(13) . ?
C41A C46A 1.399(13) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.395(13) . ?
C43 H43A 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43A H43E 0.9500 . ?
C43A C44A 1.389(14) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.384(14) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.389(13) . ?
C46A H46A 0.9500 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
P3B F1B 1.473(15) . ?
P3B F1B 1.473(15) 2_756 ?
P3B F2B 1.607(13) 2_756 ?
P3B F2B 1.607(13) . ?
P3B F3B 1.580(12) 2_756 ?
P3B F3B 1.580(12) . ?

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
P1 Au1 P2 84.04(8) . . ?
C1 Au1 P1 177.7(2) . . ?
C1 Au1 P2 98.0(2) . . ?
C1 Au1 C20 81.3(3) . . ?
C20 Au1 P1 96.64(19) . . ?
C20 Au1 P2 178.16(19) . . ?
C47 S1 C34A 102.8(7) . . ?
C21 P1 Au1 114.7(3) . . ?
C21 P1 C33 105.1(4) . . ?
C32 P1 Au1 115.0(3) . . ?
C32 P1 C21 109.1(4) . . ?
C32 P1 C33 105.4(4) . . ?
C33 P1 Au1 106.6(3) . . ?
C35 P2 Au1 113.4(3) . . ?
C35 P2 C34A 105.3(5) . . ?
C35 P2 C41B 117.6(13) . . ?
C35 P2 C34B 83.2(8) . . ?
C35 P2 C41A 106.5(7) . . ?
C34A P2 Au1 105.5(4) . . ?
C41B P2 Au1 108.9(13) . . ?
C41B P2 C34A 105(2) . . ?
C34B P2 Au1 107.1(8) . . ?
C34B P2 C41A 122.1(10) . . ?
C41A P2 Au1 118.9(5) . . ?
C2 C1 Au1 126.3(6) . . ?
C2 C1 C10 121.4(7) . . ?
C10 C1 Au1 112.3(6) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(8) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 120.9(9) . . ?
C8 C3 C2 116.9(8) . . ?
C8 C3 C4 122.1(8) . . ?
C3 C4 C5A 109.6(16) . . ?
C3 C4 C01Q 111.2(18) . . ?
C6A C4 C3 109.7(19) . . ?
C6A C4 C5A 107(2) . . ?
C6A C4 C7A 109(3) . . ?
C7A C4 C3 114.2(19) . . ?
C7A C4 C5A 107(3) . . ?
C9A C4 C3 107.1(16) . . ?
C9A C4 C01Q 114(3) . . ?
C9A C4 C43 110(3) . . ?
C43 C4 C3 106.8(16) . . ?
C43 C4 C01Q 108(2) . . ?
C3 C8 H8 119.1 . . ?
C9 C8 C3 121.8(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(8) . . ?
C10 C9 H9 119.4 . . ?
C1 C10 C9 117.3(8) . . ?
C1 C10 C11 117.3(7) . . ?
C9 C10 C11 125.5(8) . . ?
C12 C11 C10 125.7(7) . . ?
C12 C11 C20 117.0(8) . . ?
C20 C11 C10 117.2(7) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.1(8) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 122.1(8) . . ?
C13 C14 C19 116.2(8) . . ?
C19 C14 C15 121.7(8) . . ?
C14 C15 C16 108.3(8) . . ?
C17 C15 C14 112.5(9) . . ?
C17 C15 C16 105.9(11) . . ?
C18 C15 C14 109.0(9) . . ?
C18 C15 C16 107.3(11) . . ?
C18 C15 C17 113.5(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19 119.4 . . ?
C20 C19 C14 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
C11 C20 Au1 111.8(6) . . ?
C19 C20 Au1 125.8(5) . . ?
C19 C20 C11 122.4(7) . . ?
C22 C21 P1 119.3(6) . . ?
C22 C21 C26 119.7(8) . . ?
C26 C21 P1 120.8(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(9) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(9) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C32 121.1(10) . . ?
C32 C27 H27 119.4 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(9) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(10) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(11) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(10) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 P1 118.3(7) . . ?
C31 C32 P1 123.9(7) . . ?
C31 C32 C27 117.8(8) . . ?
P1 C33 H33A 109.2 . . ?
P1 C33 H33B 109.2 . . ?
P1 C33 H33 119.7 . . ?
H33A C33 H33B 107.9 . . ?
C34A C33 P1 111.9(6) . . ?
C34A C33 H33A 109.2 . . ?
C34A C33 H33B 109.2 . . ?
C34B C33 P1 120.6(11) . . ?
C34B C33 H33 119.7 . . ?
C36 C35 P2 121.6(9) . . ?
C40 C35 P2 119.3(8) . . ?
C40 C35 C36 119.1(10) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(14) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(13) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(13) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(11) . . ?
C39 C40 H40 120.0 . . ?
S1 C47 H47A 107.4 . . ?
S1 C47 H47B 107.4 . . ?
S1 C47 H47C 108.0 . . ?
S1 C47 H47D 108.0 . . ?
H47A C47 H47B 106.9 . . ?
H47C C47 H47D 107.3 . . ?
C48A C47 S1 119.9(17) . . ?
C48A C47 H47A 107.4 . . ?
C48A C47 H47B 107.4 . . ?
C48B C47 S1 117(2) . . ?
C48B C47 H47C 108.0 . . ?
C48B C47 H47D 108.0 . . ?
F1A P3A F4A 86.7(7) . . ?
F1A P3A F5A 88.1(7) . . ?
F1A P3A F6A 88.7(8) . . ?
F2A P3A F1A 91.9(8) . . ?
F2A P3A F4A 177.5(11) . . ?
F2A P3A F5A 90.7(9) . . ?
F2A P3A F6A 87.2(9) . . ?
F3A P3A F1A 178.6(8) . . ?
F3A P3A F2A 89.3(9) . . ?
F3A P3A F4A 92.1(9) . . ?
F3A P3A F5A 91.2(9) . . ?
F3A P3A F6A 92.1(10) . . ?
F4A P3A F5A 91.4(10) . . ?
F4A P3A F6A 90.6(11) . . ?
F5A P3A F6A 176.1(10) . . ?
C48A O1A H1A 136.5 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
S1 C34A P2 112.1(5) . . ?
S1 C34A H34A 108.9 . . ?
P2 C34A H34A 108.9 . . ?
C33 C34A S1 111.5(7) . . ?
C33 C34A P2 106.3(6) . . ?
C33 C34A H34A 108.9 . . ?
C42B C41B P2 119.4(17) . . ?
C42B C41B C46B 120.6(13) . . ?
C46B C41B P2 119.9(17) . . ?
C41B C42B H42B 120.3 . . ?
C41B C42B C43B 119.3(14) . . ?
C43B C42B H42B 120.3 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B C42B 120.0(14) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 119.6 . . ?
C43B C44B C45B 120.8(14) . . ?
C45B C44B H44B 119.6 . . ?
C44B C45B H45B 120.6 . . ?
C44B C45B C46B 118.9(15) . . ?
C46B C45B H45B 120.6 . . ?
C41B C46B C45B 120.0(15) . . ?
C41B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47 C48A H48A 109.0 . . ?
C47 C48A H48B 109.0 . . ?
O1A C48A C47 113.0(19) . . ?
O1A C48A H48A 109.0 . . ?
O1A C48A H48B 109.0 . . ?
H48A C48A H48B 107.8 . . ?
C48B O1B H1B 98.4 . . ?
C4 C01Q H01A 109.5 . . ?
C4 C01Q H01B 109.5 . . ?
C4 C01Q H01C 109.5 . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C4 C9A H9AA 109.5 . . ?
C4 C9A H9AB 109.5 . . ?
C4 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P2 C34B H34B 119.5 . . ?
C33 C34B P2 120.9(17) . . ?
C33 C34B H34B 119.5 . . ?
C42A C41A P2 120.8(10) . . ?
C42A C41A C46A 120.1(12) . . ?
C46A C41A P2 119.1(11) . . ?
C41A C42A H42A 120.3 . . ?
C41A C42A C43A 119.4(14) . . ?
C43A C42A H42A 120.3 . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43C 109.5 . . ?
C4 C43 H43D 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43A C43 H43D 109.5 . . ?
H43C C43 H43D 109.5 . . ?
C42A C43A H43E 120.3 . . ?
C44A C43A C42A 119.4(14) . . ?
C44A C43A H43E 120.3 . . ?
C43A C44A H44A 121.0 . . ?
C45A C44A C43A 118.0(15) . . ?
C45A C44A H44A 121.0 . . ?
C44A C45A H45A 119.1 . . ?
C44A C45A C46A 121.8(14) . . ?
C46A C45A H45A 119.1 . . ?
C41A C46A H46A 120.8 . . ?
C45A C46A C41A 118.4(13) . . ?
C45A C46A H46A 120.8 . . ?
C47 C48B H48C 112.0 . . ?
C47 C48B H48D 112.0 . . ?
O1B C48B C47 99.0(18) . . ?
O1B C48B H48C 112.0 . . ?
O1B C48B H48D 112.0 . . ?
H48C C48B H48D 109.7 . . ?
F1B P3B F1B 180.0 . 2_756 ?
F1B P3B F2B 100.5(7) 2_756 . ?
F1B P3B F2B 79.5(7) . . ?
F1B P3B F2B 79.5(7) 2_756 2_756 ?
F1B P3B F2B 100.5(7) . 2_756 ?
F1B P3B F3B 87.8(7) . 2_756 ?
F1B P3B F3B 92.2(7) . . ?
F1B P3B F3B 92.2(7) 2_756 2_756 ?
F1B P3B F3B 87.8(7) 2_756 . ?
F2B P3B F2B 180.0(7) 2_756 . ?
F3B P3B F2B 89.5(6) 2_756 . ?
F3B P3B F2B 90.5(6) . . ?
F3B P3B F2B 90.5(6) 2_756 2_756 ?
F3B P3B F2B 89.5(6) . 2_756 ?
F3B P3B F3B 180.0 2_756 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C21 C22 12.2(8) . . . . ?
Au1 P1 C21 C26 -162.8(7) . . . . ?
Au1 P1 C32 C27 39.3(8) . . . . ?
Au1 P1 C32 C31 -141.3(8) . . . . ?
Au1 P1 C33 C34A 39.5(7) . . . . ?
Au1 P1 C33 C34B 6.6(10) . . . . ?
Au1 P2 C35 C36 -142.2(10) . . . . ?
Au1 P2 C35 C40 37.3(11) . . . . ?
Au1 P2 C34A S1 -76.1(6) . . . . ?
Au1 P2 C34A C33 46.0(7) . . . . ?
Au1 P2 C41B C42B -149(3) . . . . ?
Au1 P2 C41B C46B 34(4) . . . . ?
Au1 P2 C34B C33 -5.3(15) . . . . ?
Au1 P2 C41A C42A -149.4(15) . . . . ?
Au1 P2 C41A C46A 30(2) . . . . ?
Au1 C1 C2 C3 177.7(6) . . . . ?
Au1 C1 C10 C9 -179.0(6) . . . . ?
Au1 C1 C10 C11 0.6(8) . . . . ?
S1 C47 C48A O1A -45(4) . . . . ?
S1 C47 C48B O1B 84(3) . . . . ?
P1 C21 C22 C23 -175.7(7) . . . . ?
P1 C21 C26 C25 175.7(8) . . . . ?
P1 C33 C34A S1 66.7(7) . . . . ?
P1 C33 C34A P2 -55.8(7) . . . . ?
P1 C33 C34B P2 -0.9(17) . . . . ?
P2 C35 C36 C37 -179.3(13) . . . . ?
P2 C35 C40 C39 179.4(11) . . . . ?
P2 C41B C42B C43B -174(4) . . . . ?
P2 C41B C46B C45B 170(5) . . . . ?
P2 C41A C42A C43A -172(2) . . . . ?
P2 C41A C46A C45A 179(2) . . . . ?
C1 C2 C3 C4 179.8(9) . . . . ?
C1 C2 C3 C8 0.9(13) . . . . ?
C1 C10 C11 C12 179.6(8) . . . . ?
C1 C10 C11 C20 -3.2(10) . . . . ?
C2 C1 C10 C9 -1.3(11) . . . . ?
C2 C1 C10 C11 178.4(7) . . . . ?
C2 C3 C4 C5A 130.5(19) . . . . ?
C2 C3 C4 C6A -112(2) . . . . ?
C2 C3 C4 C7A 11(3) . . . . ?
C2 C3 C4 C01Q 165.9(18) . . . . ?
C2 C3 C4 C9A -69(3) . . . . ?
C2 C3 C4 C43 49(2) . . . . ?
C2 C3 C8 C9 -0.9(14) . . . . ?
C3 C8 C9 C10 -0.1(15) . . . . ?
C4 C3 C8 C9 -179.9(10) . . . . ?
C8 C3 C4 C5A -51(2) . . . . ?
C8 C3 C4 C6A 67(2) . . . . ?
C8 C3 C4 C7A -170(2) . . . . ?
C8 C3 C4 C01Q -15(2) . . . . ?
C8 C3 C4 C9A 109(3) . . . . ?
C8 C3 C4 C43 -132.5(18) . . . . ?
C8 C9 C10 C1 1.2(13) . . . . ?
C8 C9 C10 C11 -178.4(8) . . . . ?
C9 C10 C11 C12 -0.8(13) . . . . ?
C9 C10 C11 C20 176.4(7) . . . . ?
C10 C1 C2 C3 0.3(12) . . . . ?
C10 C11 C12 C13 177.0(8) . . . . ?
C10 C11 C20 Au1 4.0(8) . . . . ?
C10 C11 C20 C19 -177.3(7) . . . . ?
C11 C12 C13 C14 0.2(15) . . . . ?
C12 C11 C20 Au1 -178.5(6) . . . . ?
C12 C11 C20 C19 0.1(11) . . . . ?
C12 C13 C14 C15 179.8(9) . . . . ?
C12 C13 C14 C19 -0.1(14) . . . . ?
C13 C14 C15 C16 32.7(13) . . . . ?
C13 C14 C15 C17 149.4(11) . . . . ?
C13 C14 C15 C18 -83.8(12) . . . . ?
C13 C14 C19 C20 -0.1(12) . . . . ?
C14 C19 C20 Au1 178.4(6) . . . . ?
C14 C19 C20 C11 0.0(11) . . . . ?
C15 C14 C19 C20 -179.9(7) . . . . ?
C19 C14 C15 C16 -147.4(10) . . . . ?
C19 C14 C15 C17 -30.7(14) . . . . ?
C19 C14 C15 C18 96.1(11) . . . . ?
C20 C11 C12 C13 -0.3(13) . . . . ?
C21 P1 C32 C27 169.8(7) . . . . ?
C21 P1 C32 C31 -10.9(9) . . . . ?
C21 P1 C33 C34A -82.6(7) . . . . ?
C21 P1 C33 C34B -115.5(10) . . . . ?
C21 C22 C23 C24 0.5(15) . . . . ?
C22 C21 C26 C25 0.7(14) . . . . ?
C22 C23 C24 C25 -0.5(16) . . . . ?
C23 C24 C25 C26 0.6(16) . . . . ?
C24 C25 C26 C21 -0.7(16) . . . . ?
C26 C21 C22 C23 -0.6(14) . . . . ?
C27 C28 C29 C30 -0.5(18) . . . . ?
C28 C27 C32 P1 177.0(8) . . . . ?
C28 C27 C32 C31 -2.5(15) . . . . ?
C28 C29 C30 C31 -0.2(19) . . . . ?
C29 C30 C31 C32 -0.4(19) . . . . ?
C30 C31 C32 P1 -177.7(9) . . . . ?
C30 C31 C32 C27 1.7(16) . . . . ?
C32 P1 C21 C22 -118.4(7) . . . . ?
C32 P1 C21 C26 66.5(8) . . . . ?
C32 P1 C33 C34A 162.2(6) . . . . ?
C32 P1 C33 C34B 129.3(10) . . . . ?
C32 C27 C28 C29 1.9(17) . . . . ?
C33 P1 C21 C22 129.0(7) . . . . ?
C33 P1 C21 C26 -46.1(8) . . . . ?
C33 P1 C32 C27 -77.9(7) . . . . ?
C33 P1 C32 C31 101.5(9) . . . . ?
C35 P2 C34A S1 163.6(6) . . . . ?
C35 P2 C34A C33 -74.3(7) . . . . ?
C35 P2 C41B C42B -18(4) . . . . ?
C35 P2 C41B C46B 165(3) . . . . ?
C35 P2 C34B C33 -117.8(14) . . . . ?
C35 P2 C41A C42A -19.8(19) . . . . ?
C35 P2 C41A C46A 159.3(18) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C35 C40 C39 -1.0(19) . . . . ?
C36 C37 C38 C39 -4(3) . . . . ?
C37 C38 C39 C40 4(3) . . . . ?
C38 C39 C40 C35 -1(2) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C47 S1 C34A P2 -93.7(7) . . . . ?
C47 S1 C34A C33 147.2(7) . . . . ?
C34A S1 C47 C48A -72.8(19) . . . . ?
C34A P2 C35 C36 -27.3(12) . . . . ?
C34A P2 C35 C40 152.2(10) . . . . ?
C34A P2 C41B C42B 98(3) . . . . ?
C34A P2 C41B C46B -79(4) . . . . ?
C41B P2 C35 C36 89(2) . . . . ?
C41B P2 C35 C40 -91(2) . . . . ?
C41B P2 C34A S1 38.8(12) . . . . ?
C41B P2 C34A C33 160.9(12) . . . . ?
C41B C42B C43B C44B 1(2) . . . . ?
C42B C41B C46B C45B -7(5) . . . . ?
C42B C43B C44B C45B -1(5) . . . . ?
C43B C44B C45B C46B -3(6) . . . . ?
C44B C45B C46B C41B 7(6) . . . . ?
C46B C41B C42B C43B 3(3) . . . . ?
C34B P2 C35 C36 -36.5(13) . . . . ?
C34B P2 C35 C40 143.0(12) . . . . ?
C34B P2 C41A C42A 73(2) . . . . ?
C34B P2 C41A C46A -108.3(19) . . . . ?
C41A P2 C35 C36 85.0(13) . . . . ?
C41A P2 C35 C40 -95.5(12) . . . . ?
C41A P2 C34B C33 136.9(13) . . . . ?
C41A C42A C43A C44A -18(4) . . . . ?
C42A C41A C46A C45A -2(4) . . . . ?
C42A C43A C44A C45A 20(4) . . . . ?
C43A C44A C45A C46A -14(4) . . . . ?
C44A C45A C46A C41A 4(4) . . . . ?
C46A C41A C42A C43A 9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bb_si_002
_database_code_depnum_ccdc_archive 'CCDC 2340610'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 Au P2 S +, F6 P -, 2.25(C H2 Cl2)'
_chemical_formula_sum            'C54.25 H56.50 Au Cl4.50 F6 P3 S'
_chemical_formula_weight         1303.95
_chemical_melting_point          ?
_vrf_PLAT971_bb_si_002           
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Au1             3.86 eA-3  
RESPONSE: Despite our repeated attempts at improving the absorption correction, 
some weak unresolved electron density remains close to the gold atom.
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.5037(14)
_cell_length_b                   10.6374(3)
_cell_length_c                   30.6654(10)
_cell_angle_alpha                90
_cell_angle_beta                 124.544(2)
_cell_angle_gamma                90
_cell_volume                     11420.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    200.03
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.105
_exptl_absorpt_coefficient_mu    8.371
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.5634.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5220

_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            94988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.104
_diffrn_reflns_theta_max         67.104
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_temperature      200.03
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   micro-focus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8808
_reflns_number_total             10131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.235
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+248.6481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          
;
The two t-Bu groups are disordered over 2 positions with an occpancy rate 65/35 and 50/50 respectively.
Restraint commands are applied on them to get correct ADPs parameters.
2.25 dichloromethane molecules are also present in the asymmetric unit.
One of them is disordered over 2 positions with an occupancy rate of 50/50. 
Restraint commands are also applied on them to get correct ADPs parameters and bond lentghs.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61032(2) 0.66059(3) 0.54834(2) 0.03111(12) Uani 1 1 d . . . . .
S1 S 0.71172(6) 0.73707(19) 0.65311(8) 0.0380(5) Uani 1 1 d . . . . .
P1 P 0.66312(5) 0.66968(19) 0.54134(8) 0.0305(4) Uani 1 1 d . . . . .
P2 P 0.64733(5) 0.50024(18) 0.61219(8) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.5636(2) 0.6575(7) 0.5550(3) 0.0334(17) Uani 1 1 d . . . . .
C2 C 0.5587(2) 0.5776(8) 0.5854(4) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.576930 0.512996 0.604692 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5273(3) 0.5893(9) 0.5887(4) 0.049(2) Uani 1 1 d . U . . .
C4 C 0.5225(3) 0.5047(9) 0.6241(4) 0.058(3) Uani 1 1 d D U . . .
C8 C 0.5013(3) 0.6839(12) 0.5584(5) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.479779 0.695080 0.559955 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5055(3) 0.7616(10) 0.5265(5) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.486948 0.824712 0.506446 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5365(2) 0.7493(8) 0.5232(4) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.5424(2) 0.8196(8) 0.4875(4) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.5173(3) 0.9071(9) 0.4501(4) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.495077 0.929616 0.448465 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5238(3) 0.9615(10) 0.4156(4) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.506118 1.021598 0.390830 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5557(3) 0.9313(9) 0.4157(4) 0.047(2) Uani 1 1 d . U . . .
C15 C 0.5616(3) 0.9823(10) 0.3737(4) 0.061(3) Uani 1 1 d D U . . .
C19 C 0.5818(2) 0.8446(8) 0.4549(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.604122 0.821885 0.456677 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5755(2) 0.7937(8) 0.4898(3) 0.0352(18) Uani 1 1 d . . . . .
C21 C 0.6788(2) 0.8156(8) 0.5299(3) 0.0361(18) Uani 1 1 d . . . . .
C22 C 0.6743(3) 0.9275(8) 0.5490(3) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.660771 0.927823 0.565269 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6892(3) 1.0389(8) 0.5447(4) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.686807 1.114638 0.558950 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7078(3) 1.0390(10) 0.5192(4) 0.057(3) Uani 1 1 d . . . . .
H24 H 0.718619 1.114563 0.516716 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7106(3) 0.9298(10) 0.4977(4) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.722499 0.931315 0.479210 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6965(3) 0.8180(9) 0.5026(4) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.698653 0.743087 0.487593 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6570(2) 0.5548(8) 0.4936(3) 0.0371(18) Uani 1 1 d . . . . .
C28 C 0.6206(3) 0.5295(9) 0.4501(4) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.599612 0.574108 0.445565 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6142(3) 0.4410(10) 0.4132(4) 0.057(3) Uani 1 1 d . . . . .
H29 H 0.589062 0.424430 0.383354 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6455(3) 0.3758(11) 0.4205(4) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.641409 0.313223 0.395734 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6818(3) 0.4011(10) 0.4630(4) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.702761 0.356945 0.467180 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6881(2) 0.4901(8) 0.4996(3) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.713361 0.507886 0.528847 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7038(2) 0.6127(7) 0.6064(3) 0.0321(17) Uani 1 1 d . . . . .
H33 H 0.726923 0.602203 0.605841 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7457(2) 0.6684(8) 0.7160(3) 0.0366(18) Uani 1 1 d . . . . .
C35 C 0.7757(3) 0.5954(9) 0.7251(4) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.778351 0.576722 0.697029 0.056 Uiso 1 1 calc R U . . .
C36 C 0.8023(3) 0.5495(10) 0.7761(4) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.822701 0.497179 0.782847 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7984(3) 0.5811(10) 0.8168(4) 0.057(3) Uani 1 1 d . . . . .
H37 H 0.816697 0.551131 0.851622 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7689(3) 0.6543(10) 0.8078(4) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.766547 0.673946 0.835981 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7424(3) 0.7002(9) 0.7572(3) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.722175 0.752928 0.750839 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6927(2) 0.4876(7) 0.6181(3) 0.0329(17) Uani 1 1 d . . . . .
H40A H 0.713020 0.460186 0.654360 0.039 Uiso 1 1 calc R U . . .
H40B H 0.690201 0.423167 0.593003 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6596(2) 0.5159(7) 0.6791(3) 0.0337(17) Uani 1 1 d . . . . .
C42 C 0.6833(2) 0.4266(8) 0.7170(3) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.693026 0.358946 0.707723 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6926(3) 0.4362(10) 0.7677(4) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.708556 0.375062 0.793577 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6785(3) 0.5355(10) 0.7805(4) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.684786 0.542013 0.815450 0.063 Uiso 1 1 calc R U . . .
C45 C 0.6558(3) 0.6244(9) 0.7441(4) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.646702 0.692698 0.754036 0.059 Uiso 1 1 calc R U . . .
C46 C 0.6459(2) 0.6156(8) 0.6928(3) 0.0398(19) Uani 1 1 d . . . . .
H46 H 0.629948 0.677323 0.667302 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6260(2) 0.3462(8) 0.5894(4) 0.041(2) Uani 1 1 d . . . . .
C48 C 0.6150(3) 0.2741(9) 0.6161(4) 0.053(2) Uani 1 1 d . . . . .
H48 H 0.618532 0.304906 0.647668 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5987(3) 0.1565(9) 0.5965(6) 0.071(4) Uani 1 1 d . . . . .
H49 H 0.590398 0.108807 0.614367 0.086 Uiso 1 1 calc R U . . .
C50 C 0.5944(3) 0.1072(11) 0.5515(5) 0.076(4) Uani 1 1 d . . . . .
H50 H 0.585097 0.024267 0.539841 0.091 Uiso 1 1 calc R U . . .
C51 C 0.6041(3) 0.1816(10) 0.5246(5) 0.072(4) Uani 1 1 d . . . . .
H51 H 0.600023 0.151957 0.492607 0.086 Uiso 1 1 calc R U . . .
C52 C 0.6197(3) 0.3002(8) 0.5434(4) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.626217 0.350302 0.523897 0.060 Uiso 1 1 calc R U . . .
C5A C 0.4806(4) 0.471(2) 0.5983(10) 0.074(6) Uani 0.65 1 d D U P A 1
H5AA H 0.465045 0.547160 0.585040 0.111 Uiso 0.65 1 calc R U P A 1
H5AB H 0.477658 0.430377 0.624534 0.111 Uiso 0.65 1 calc R U P A 1
H5AC H 0.472286 0.412671 0.568852 0.111 Uiso 0.65 1 calc R U P A 1
C6A C 0.5375(7) 0.579(2) 0.6751(7) 0.089(7) Uani 0.65 1 d D U P A 1
H6AA H 0.561472 0.620625 0.686075 0.134 Uiso 0.65 1 calc R U P A 1
H6AB H 0.542029 0.521259 0.703083 0.134 Uiso 0.65 1 calc R U P A 1
H6AC H 0.518591 0.642105 0.668844 0.134 Uiso 0.65 1 calc R U P A 1
C7A C 0.5446(7) 0.3821(17) 0.6384(12) 0.090(7) Uani 0.65 1 d D U P A 1
H7AA H 0.543234 0.349943 0.607389 0.136 Uiso 0.65 1 calc R U P A 1
H7AB H 0.533538 0.320380 0.649725 0.136 Uiso 0.65 1 calc R U P A 1
H7AC H 0.571400 0.396949 0.667256 0.136 Uiso 0.65 1 calc R U P A 1
C16A C 0.5510(11) 1.1220(18) 0.3659(14) 0.095(10) Uani 0.5 1 d D U P B 1
H16A H 0.530868 1.136543 0.371717 0.142 Uiso 0.5 1 calc R U P B 1
H16B H 0.541766 1.146971 0.329729 0.142 Uiso 0.5 1 calc R U P B 1
H16C H 0.573552 1.171961 0.391200 0.142 Uiso 0.5 1 calc R U P B 1
C17A C 0.5326(11) 0.923(4) 0.3201(10) 0.111(13) Uani 0.5 1 d D U P B 1
H17A H 0.532374 0.832128 0.324029 0.166 Uiso 0.5 1 calc R U P B 1
H17B H 0.539725 0.942818 0.295474 0.166 Uiso 0.5 1 calc R U P B 1
H17C H 0.507204 0.957582 0.306228 0.166 Uiso 0.5 1 calc R U P B 1
C18A C 0.6017(7) 0.959(4) 0.389(2) 0.086(11) Uani 0.5 1 d D U P B 1
H18A H 0.620193 0.990041 0.424569 0.130 Uiso 0.5 1 calc R U P B 1
H18B H 0.605292 1.003031 0.363727 0.130 Uiso 0.5 1 calc R U P B 1
H18C H 0.605475 0.868509 0.387236 0.130 Uiso 0.5 1 calc R U P B 1
C5B C 0.4854(10) 0.523(7) 0.620(2) 0.118(16) Uani 0.35 1 d D U P A 2
H5BA H 0.473872 0.603449 0.602900 0.177 Uiso 0.35 1 calc R U P A 2
H5BB H 0.490699 0.522169 0.655615 0.177 Uiso 0.35 1 calc R U P A 2
H5BC H 0.467696 0.454412 0.599047 0.177 Uiso 0.35 1 calc R U P A 2
C6B C 0.5578(8) 0.508(4) 0.6809(8) 0.083(11) Uani 0.35 1 d D U P A 2
H6BA H 0.580800 0.507196 0.680746 0.125 Uiso 0.35 1 calc R U P A 2
H6BB H 0.557821 0.435047 0.700221 0.125 Uiso 0.35 1 calc R U P A 2
H6BC H 0.557486 0.585400 0.698188 0.125 Uiso 0.35 1 calc R U P A 2
C7B C 0.5196(16) 0.372(2) 0.603(2) 0.095(13) Uani 0.35 1 d D U P A 2
H7BA H 0.495353 0.362596 0.568749 0.143 Uiso 0.35 1 calc R U P A 2
H7BB H 0.520755 0.310955 0.628230 0.143 Uiso 0.35 1 calc R U P A 2
H7BC H 0.540859 0.357039 0.599971 0.143 Uiso 0.35 1 calc R U P A 2
C16B C 0.5339(11) 1.088(3) 0.3410(16) 0.116(13) Uani 0.5 1 d D U P B 2
H16D H 0.511638 1.082944 0.342911 0.175 Uiso 0.5 1 calc R U P B 2
H16E H 0.525479 1.079563 0.304066 0.175 Uiso 0.5 1 calc R U P B 2
H16F H 0.546600 1.169088 0.354982 0.175 Uiso 0.5 1 calc R U P B 2
C17B C 0.5480(12) 0.876(3) 0.3334(11) 0.098(11) Uani 0.5 1 d D U P B 2
H17D H 0.569270 0.817835 0.344652 0.147 Uiso 0.5 1 calc R U P B 2
H17E H 0.539105 0.910867 0.298672 0.147 Uiso 0.5 1 calc R U P B 2
H17F H 0.527091 0.830411 0.331139 0.147 Uiso 0.5 1 calc R U P B 2
C18B C 0.6033(6) 1.013(4) 0.3990(18) 0.075(10) Uani 0.5 1 d D U P B 2
H18D H 0.609732 1.091474 0.419243 0.113 Uiso 0.5 1 calc R U P B 2
H18E H 0.607967 1.023478 0.371347 0.113 Uiso 0.5 1 calc R U P B 2
H18F H 0.619234 0.944755 0.422773 0.113 Uiso 0.5 1 calc R U P B 2
Cl3 Cl 0.58078(11) -0.1166(3) 0.66416(15) 0.0900(10) Uani 1 1 d . . . . .
C54 C 0.5959(3) -0.0583(5) 0.7248(5) 0.130(7) Uani 1 1 d D . . . .
H54C H 0.623479 -0.075677 0.750159 0.156 Uiso 0.5 1 calc R U P C 2
H54D H 0.582011 -0.100757 0.737899 0.156 Uiso 0.5 1 calc R U P C 2
H54A H 0.590354 0.032932 0.721867 0.156 Uiso 0.5 1 calc R U P D 1
H54B H 0.623855 -0.069651 0.749445 0.156 Uiso 0.5 1 calc R U P D 1
Cl4A Cl 0.5731(2) -0.1346(8) 0.7502(3) 0.098(2) Uani 0.5 1 d D . P E 1
Cl4B Cl 0.5880(2) 0.1039(6) 0.7216(3) 0.113(3) Uani 0.5 1 d D . P E 2
P3 P 0.79498(7) 0.3660(2) 0.62475(10) 0.0506(6) Uani 1 1 d . . . . .
F1 F 0.7580(2) 0.3213(7) 0.6203(4) 0.095(2) Uani 1 1 d . . . . .
F2 F 0.7742(2) 0.3429(6) 0.5635(3) 0.0772(19) Uani 1 1 d . . . . .
F3 F 0.77832(17) 0.5063(6) 0.6124(3) 0.0688(17) Uani 1 1 d . . . . .
F4 F 0.8155(3) 0.3915(9) 0.6865(3) 0.114(3) Uani 1 1 d . . . . .
F5 F 0.8109(3) 0.2281(7) 0.6362(3) 0.099(3) Uani 1 1 d . . . . .
F6 F 0.8311(2) 0.4168(8) 0.6276(4) 0.112(3) Uani 1 1 d . . . . .
Cl1 Cl 0.79188(13) 0.8095(4) 0.60503(15) 0.1047(13) Uani 1 1 d . . . . .
Cl2 Cl 0.87284(18) 0.8366(6) 0.6668(4) 0.197(3) Uani 1 1 d D . . . .
C53 C 0.8349(3) 0.7354(11) 0.6492(6) 0.102(5) Uani 1 1 d D . . . .
H53A H 0.836914 0.658321 0.632885 0.123 Uiso 1 1 calc R U . . .
H53B H 0.836171 0.710743 0.681324 0.123 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5133(8) 0.3459(16) 0.2683(6) 0.153(8) Uani 0.25 1 d D U P F -1
Cl6 Cl 0.5165(7) 0.6150(15) 0.2632(9) 0.142(9) Uani 0.25 1 d D U P F -1
C55 C 0.4865(8) 0.482(2) 0.2328(14) 0.140(11) Uani 0.25 1 d D U P F -1
H55A H 0.477957 0.475450 0.195382 0.168 Uiso 0.25 1 calc R U P F -1
H55B H 0.463701 0.488904 0.233750 0.168 Uiso 0.25 1 calc R U P F -1


_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 P1 2.3746(19) . ?
Au1 P2 2.393(2) . ?
Au1 C1 2.109(8) . ?
Au1 C20 2.099(8) . ?
S1 C33 1.836(8) . ?
S1 C34 1.783(8) . ?
P1 C21 1.800(9) . ?
P1 C27 1.810(9) . ?
P1 C33 1.849(8) . ?
P2 C40 1.835(8) . ?
P2 C41 1.816(8) . ?
P2 C47 1.810(9) . ?
C1 C2 1.361(12) . ?
C1 C10 1.398(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(12) . ?
C3 C4 1.510(15) . ?
C3 C8 1.389(15) . ?
C4 C5A 1.526(13) . ?
C4 C6A 1.530(14) . ?
C4 C7A 1.520(14) . ?
C4 C5B 1.523(17) . ?
C4 C6B 1.523(17) . ?
C4 C7B 1.525(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(13) . ?
C10 C11 1.459(13) . ?
C11 C12 1.391(13) . ?
C11 C20 1.397(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(14) . ?
C14 C15 1.542(14) . ?
C14 C19 1.418(12) . ?
C15 C16A 1.532(16) . ?
C15 C17A 1.521(16) . ?
C15 C18A 1.514(16) . ?
C15 C16B 1.521(16) . ?
C15 C17B 1.527(16) . ?
C15 C18B 1.516(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(12) . ?
C21 C22 1.388(12) . ?
C21 C26 1.408(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(12) . ?
C27 C32 1.406(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.368(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(13) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C40 1.522(11) . ?
C34 C35 1.382(12) . ?
C34 C39 1.386(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(13) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.393(12) . ?
C41 C46 1.384(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.359(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(13) . ?
C47 C52 1.369(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(13) . ?
C52 H52 0.9500 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
Cl3 C54 1.705(13) . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 Cl4A 1.7497(10) . ?
C54 Cl4B 1.7496(10) . ?
P3 F1 1.570(8) . ?
P3 F2 1.577(7) . ?
P3 F3 1.602(6) . ?
P3 F4 1.596(8) . ?
P3 F5 1.570(7) . ?
P3 F6 1.583(8) . ?
Cl1 C53 1.730(14) . ?
Cl2 C53 1.7498(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl5 C55 1.778(10) . ?
Cl6 C55 1.778(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
P1 Au1 P2 83.48(7) . . ?
C1 Au1 P1 178.5(2) . . ?
C1 Au1 P2 97.3(2) . . ?
C20 Au1 P1 98.0(2) . . ?
C20 Au1 P2 176.8(2) . . ?
C20 Au1 C1 81.3(3) . . ?
C34 S1 C33 103.2(4) . . ?
C21 P1 Au1 121.7(3) . . ?
C21 P1 C27 108.9(4) . . ?
C21 P1 C33 105.7(4) . . ?
C27 P1 Au1 109.7(3) . . ?
C27 P1 C33 105.6(4) . . ?
C33 P1 Au1 104.0(3) . . ?
C40 P2 Au1 107.4(3) . . ?
C41 P2 Au1 119.6(3) . . ?
C41 P2 C40 106.5(4) . . ?
C47 P2 Au1 112.1(3) . . ?
C47 P2 C40 103.8(4) . . ?
C47 P2 C41 106.3(4) . . ?
C2 C1 Au1 126.4(6) . . ?
C2 C1 C10 122.0(8) . . ?
C10 C1 Au1 111.6(6) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 121.4(9) . . ?
C8 C3 C2 116.4(10) . . ?
C8 C3 C4 122.2(8) . . ?
C3 C4 C5A 111.1(13) . . ?
C3 C4 C6A 106.3(12) . . ?
C3 C4 C7A 113.9(11) . . ?
C3 C4 C5B 115(3) . . ?
C3 C4 C6B 111.1(16) . . ?
C3 C4 C7B 105.3(18) . . ?
C5A C4 C6A 109.8(13) . . ?
C7A C4 C5A 107.2(14) . . ?
C7A C4 C6A 108.5(17) . . ?
C5B C4 C7B 104(3) . . ?
C6B C4 C5B 113(3) . . ?
C6B C4 C7B 107(3) . . ?
C3 C8 H8 118.7 . . ?
C9 C8 C3 122.6(9) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(9) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C11 117.3(8) . . ?
C9 C10 C1 117.0(9) . . ?
C9 C10 C11 125.6(9) . . ?
C12 C11 C10 125.8(8) . . ?
C12 C11 C20 116.9(9) . . ?
C20 C11 C10 117.3(8) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(9) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(9) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 122.3(8) . . ?
C13 C14 C19 116.4(9) . . ?
C19 C14 C15 121.2(8) . . ?
C16A C15 C14 107.5(16) . . ?
C17A C15 C14 110(2) . . ?
C17A C15 C16A 104(2) . . ?
C18A C15 C14 112(2) . . ?
C18A C15 C16A 113(2) . . ?
C18A C15 C17A 110(3) . . ?
C16B C15 C14 112(2) . . ?
C16B C15 C17B 103(2) . . ?
C17B C15 C14 104.5(18) . . ?
C18B C15 C14 110(2) . . ?
C18B C15 C16B 115(3) . . ?
C18B C15 C17B 112(2) . . ?
C14 C19 H19 119.3 . . ?
C20 C19 C14 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C11 C20 Au1 112.1(7) . . ?
C19 C20 Au1 126.0(6) . . ?
C19 C20 C11 121.8(8) . . ?
C22 C21 P1 120.1(7) . . ?
C22 C21 C26 119.0(8) . . ?
C26 C21 P1 120.9(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(9) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(9) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.5(9) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 P1 118.8(6) . . ?
C28 C27 C32 119.1(8) . . ?
C32 C27 P1 122.1(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(9) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(9) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(9) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(8) . . ?
C31 C32 H32 120.1 . . ?
S1 C33 P1 104.6(4) . . ?
S1 C33 H33 110.2 . . ?
P1 C33 H33 110.2 . . ?
C40 C33 S1 113.0(6) . . ?
C40 C33 P1 108.4(5) . . ?
C40 C33 H33 110.2 . . ?
C35 C34 S1 122.4(7) . . ?
C35 C34 C39 120.8(8) . . ?
C39 C34 S1 116.6(7) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(9) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(10) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(10) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.6(9) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
P2 C40 H40A 109.4 . . ?
P2 C40 H40B 109.4 . . ?
C33 C40 P2 111.2(5) . . ?
C33 C40 H40A 109.4 . . ?
C33 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 P2 119.2(6) . . ?
C46 C41 P2 120.9(6) . . ?
C46 C41 C42 119.9(8) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(8) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.1(9) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.5(9) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(9) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.4 . . ?
C45 C46 C41 119.3(8) . . ?
C45 C46 H46 120.4 . . ?
C48 C47 P2 122.4(7) . . ?
C52 C47 P2 118.9(7) . . ?
C52 C47 C48 118.6(9) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(11) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.5(12) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.8(10) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(12) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 121.2(11) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4 C5B H5BA 109.5 . . ?
C4 C5B H5BB 109.5 . . ?
C4 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4 C6B H6BA 109.5 . . ?
C4 C6B H6BB 109.5 . . ?
C4 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4 C7B H7BA 109.5 . . ?
C4 C7B H7BB 109.5 . . ?
C4 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Cl3 C54 H54C 109.5 . . ?
Cl3 C54 H54D 109.5 . . ?
Cl3 C54 H54A 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
Cl3 C54 Cl4A 110.8(6) . . ?
Cl3 C54 Cl4B 110.9(6) . . ?
H54C C54 H54D 108.0 . . ?
H54A C54 H54B 108.1 . . ?
Cl4A C54 H54A 109.5 . . ?
Cl4A C54 H54B 109.5 . . ?
Cl4B C54 H54C 109.5 . . ?
Cl4B C54 H54D 109.5 . . ?
F1 P3 F2 89.5(4) . . ?
F1 P3 F3 88.6(4) . . ?
F1 P3 F4 90.1(5) . . ?
F1 P3 F6 177.3(5) . . ?
F2 P3 F3 89.4(4) . . ?
F2 P3 F4 178.9(4) . . ?
F2 P3 F6 89.4(5) . . ?
F4 P3 F3 89.6(4) . . ?
F5 P3 F1 91.1(5) . . ?
F5 P3 F2 90.0(4) . . ?
F5 P3 F3 179.3(6) . . ?
F5 P3 F4 91.0(4) . . ?
F5 P3 F6 91.4(5) . . ?
F6 P3 F3 88.8(4) . . ?
F6 P3 F4 90.9(6) . . ?
Cl1 C53 Cl2 109.9(7) . . ?
Cl1 C53 H53A 109.7 . . ?
Cl1 C53 H53B 109.7 . . ?
Cl2 C53 H53A 109.7 . . ?
Cl2 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
Cl5 C55 H55A 110.1 . . ?
Cl5 C55 H55B 110.1 . . ?
Cl6 C55 Cl5 107.9(8) . . ?
Cl6 C55 H55A 110.1 . . ?
Cl6 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C21 C22 30.8(8) . . . . ?
Au1 P1 C21 C26 -150.5(6) . . . . ?
Au1 P1 C27 C28 34.3(8) . . . . ?
Au1 P1 C27 C32 -145.2(7) . . . . ?
Au1 P1 C33 S1 -69.0(4) . . . . ?
Au1 P1 C33 C40 51.8(5) . . . . ?
Au1 P2 C40 C33 29.2(6) . . . . ?
Au1 P2 C41 C42 -175.7(6) . . . . ?
Au1 P2 C41 C46 3.8(8) . . . . ?
Au1 P2 C47 C48 -120.1(7) . . . . ?
Au1 P2 C47 C52 58.4(7) . . . . ?
Au1 C1 C2 C3 176.5(6) . . . . ?
Au1 C1 C10 C9 -176.3(7) . . . . ?
Au1 C1 C10 C11 6.7(9) . . . . ?
S1 C33 C40 P2 62.3(6) . . . . ?
S1 C34 C35 C36 177.0(7) . . . . ?
S1 C34 C39 C38 -177.2(7) . . . . ?
P1 C21 C22 C23 174.2(7) . . . . ?
P1 C21 C26 C25 -175.4(7) . . . . ?
P1 C27 C28 C29 -178.4(8) . . . . ?
P1 C27 C32 C31 178.1(7) . . . . ?
P1 C33 C40 P2 -53.1(6) . . . . ?
P2 C41 C42 C43 -179.4(7) . . . . ?
P2 C41 C46 C45 179.9(7) . . . . ?
P2 C47 C48 C49 179.9(7) . . . . ?
P2 C47 C52 C51 178.9(8) . . . . ?
C1 C2 C3 C4 -177.3(8) . . . . ?
C1 C2 C3 C8 1.5(13) . . . . ?
C1 C10 C11 C12 174.6(9) . . . . ?
C1 C10 C11 C20 -3.0(12) . . . . ?
C2 C1 C10 C9 4.2(13) . . . . ?
C2 C1 C10 C11 -172.8(8) . . . . ?
C2 C3 C4 C5A -142.7(12) . . . . ?
C2 C3 C4 C6A 97.8(14) . . . . ?
C2 C3 C4 C7A -21.6(17) . . . . ?
C2 C3 C4 C5B -176(3) . . . . ?
C2 C3 C4 C6B 54(2) . . . . ?
C2 C3 C4 C7B -61(2) . . . . ?
C2 C3 C8 C9 0.6(16) . . . . ?
C3 C8 C9 C10 -0.3(18) . . . . ?
C4 C3 C8 C9 179.4(10) . . . . ?
C8 C3 C4 C5A 38.5(15) . . . . ?
C8 C3 C4 C6A -80.9(15) . . . . ?
C8 C3 C4 C7A 159.7(15) . . . . ?
C8 C3 C4 C5B 6(3) . . . . ?
C8 C3 C4 C6B -124(2) . . . . ?
C8 C3 C4 C7B 120(2) . . . . ?
C8 C9 C10 C1 -2.0(15) . . . . ?
C8 C9 C10 C11 174.7(10) . . . . ?
C9 C10 C11 C12 -2.1(15) . . . . ?
C9 C10 C11 C20 -179.7(9) . . . . ?
C10 C1 C2 C3 -4.0(13) . . . . ?
C10 C11 C12 C13 -175.0(9) . . . . ?
C10 C11 C20 Au1 -2.4(10) . . . . ?
C10 C11 C20 C19 173.5(8) . . . . ?
C11 C12 C13 C14 0.7(17) . . . . ?
C12 C11 C20 Au1 179.8(7) . . . . ?
C12 C11 C20 C19 -4.4(13) . . . . ?
C12 C13 C14 C15 174.1(10) . . . . ?
C12 C13 C14 C19 -2.3(15) . . . . ?
C13 C14 C15 C16A 43.6(19) . . . . ?
C13 C14 C15 C17A -69(2) . . . . ?
C13 C14 C15 C18A 168.0(19) . . . . ?
C13 C14 C15 C16B 12(2) . . . . ?
C13 C14 C15 C17B -98.2(19) . . . . ?
C13 C14 C15 C18B 141.7(18) . . . . ?
C13 C14 C19 C20 0.6(13) . . . . ?
C14 C19 C20 Au1 178.0(6) . . . . ?
C14 C19 C20 C11 2.8(13) . . . . ?
C15 C14 C19 C20 -175.8(8) . . . . ?
C19 C14 C15 C16A -140.2(17) . . . . ?
C19 C14 C15 C17A 107(2) . . . . ?
C19 C14 C15 C18A -16(2) . . . . ?
C19 C14 C15 C16B -171(2) . . . . ?
C19 C14 C15 C17B 78.1(19) . . . . ?
C19 C14 C15 C18B -42.0(19) . . . . ?
C20 C11 C12 C13 2.7(15) . . . . ?
C21 P1 C27 C28 -101.1(8) . . . . ?
C21 P1 C27 C32 79.3(8) . . . . ?
C21 P1 C33 S1 60.3(5) . . . . ?
C21 P1 C33 C40 -178.9(5) . . . . ?
C21 C22 C23 C24 2.2(14) . . . . ?
C22 C21 C26 C25 3.3(13) . . . . ?
C22 C23 C24 C25 1.3(15) . . . . ?
C23 C24 C25 C26 -2.5(16) . . . . ?
C24 C25 C26 C21 0.2(15) . . . . ?
C26 C21 C22 C23 -4.5(13) . . . . ?
C27 P1 C21 C22 159.8(7) . . . . ?
C27 P1 C21 C26 -21.5(8) . . . . ?
C27 P1 C33 S1 175.6(4) . . . . ?
C27 P1 C33 C40 -63.6(6) . . . . ?
C27 C28 C29 C30 0.2(17) . . . . ?
C28 C27 C32 C31 -1.5(14) . . . . ?
C28 C29 C30 C31 -1.2(18) . . . . ?
C29 C30 C31 C32 0.9(18) . . . . ?
C30 C31 C32 C27 0.5(16) . . . . ?
C32 C27 C28 C29 1.1(15) . . . . ?
C33 S1 C34 C35 40.0(8) . . . . ?
C33 S1 C34 C39 -145.2(7) . . . . ?
C33 P1 C21 C22 -87.1(7) . . . . ?
C33 P1 C21 C26 91.5(7) . . . . ?
C33 P1 C27 C28 145.8(7) . . . . ?
C33 P1 C27 C32 -33.7(8) . . . . ?
C34 S1 C33 P1 171.2(4) . . . . ?
C34 S1 C33 C40 53.5(6) . . . . ?
C34 C35 C36 C37 -1.8(15) . . . . ?
C35 C34 C39 C38 -2.3(13) . . . . ?
C35 C36 C37 C38 1.1(16) . . . . ?
C36 C37 C38 C39 -1.0(16) . . . . ?
C37 C38 C39 C34 1.6(14) . . . . ?
C39 C34 C35 C36 2.5(14) . . . . ?
C40 P2 C41 C42 -53.9(7) . . . . ?
C40 P2 C41 C46 125.6(7) . . . . ?
C40 P2 C47 C48 124.3(7) . . . . ?
C40 P2 C47 C52 -57.2(8) . . . . ?
C41 P2 C40 C33 -100.0(6) . . . . ?
C41 P2 C47 C48 12.2(8) . . . . ?
C41 P2 C47 C52 -169.2(7) . . . . ?
C41 C42 C43 C44 -0.6(15) . . . . ?
C42 C41 C46 C45 -0.6(13) . . . . ?
C42 C43 C44 C45 -0.4(16) . . . . ?
C43 C44 C45 C46 0.9(16) . . . . ?
C44 C45 C46 C41 -0.4(14) . . . . ?
C46 C41 C42 C43 1.1(13) . . . . ?
C47 P2 C40 C33 148.1(6) . . . . ?
C47 P2 C41 C42 56.3(7) . . . . ?
C47 P2 C41 C46 -124.2(7) . . . . ?
C47 C48 C49 C50 2.3(16) . . . . ?
C48 C47 C52 C51 -2.6(14) . . . . ?
C48 C49 C50 C51 -4.8(17) . . . . ?
C49 C50 C51 C52 3.6(18) . . . . ?
C50 C51 C52 C47 0.0(17) . . . . ?
C52 C47 C48 C49 1.4(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
