#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:13:43 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709419
loop_
_publ_author_name
'Ang, Pau Lin'
'Nguyen, Van Ha'
'Yip, John H. K.'
_publ_section_title
;
 Hetero- and homoleptic binuclear gold(I)-thiolate and -halide complexes -
 ligand exchange kinetics and supramolecular structures.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3081
_journal_page_last               3095
_journal_paper_doi               10.1039/d1dt04245a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C45.69 H37.91 Au2 Br1.22 O P2 S0.78'
_chemical_formula_weight         1181.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-01 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.242(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3902(4)
_cell_length_b                   19.1329(7)
_cell_length_c                   21.1022(9)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.46
_cell_volume                     4191.8(3)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    8.301
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2253
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10412
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+19.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8741
_reflns_number_total             10412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04245a2.cif
_cod_data_source_block           Au2(SPh)Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709417--7709420.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709419
_shelx_shelxl_version_number     2018/3
_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. 
;
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.55342(2) 0.33253(2) 0.65455(2) 0.02263(5) Uani 1 1 d . . . . .
Au2 Au 0.19467(2) 0.70931(2) 0.42881(2) 0.02189(5) Uani 1 1 d . . . . .
Br1 Br 0.11064(7) 0.72561(3) 0.32102(3) 0.04203(15) Uani 1 1 d . . . . .
P1 P 0.52339(12) 0.44583(6) 0.67895(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.24279(11) 0.69462(6) 0.53236(5) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.4455(4) 0.4994(2) 0.6168(2) 0.0187(9) Uani 1 1 d . . . . .
C8 C 0.3089(4) 0.4974(2) 0.6088(2) 0.0183(9) Uani 1 1 d . . . . .
C9 C 0.2346(5) 0.4400(2) 0.6307(2) 0.0232(10) Uani 1 1 d . . . . .
H9 H 0.277135 0.402812 0.652740 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1047(5) 0.4372(3) 0.6207(2) 0.0269(11) Uani 1 1 d . . . . .
H10 H 0.057765 0.398203 0.635280 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0395(5) 0.4923(3) 0.5886(2) 0.0277(11) Uani 1 1 d . . . . .
H11 H -0.051358 0.490109 0.581842 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1050(4) 0.5483(3) 0.5672(2) 0.0228(10) Uani 1 1 d . . . . .
H12 H 0.058887 0.584860 0.545970 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2428(4) 0.5537(2) 0.5760(2) 0.0186(9) Uani 1 1 d . . . . .
C14 C 0.3154(4) 0.6098(2) 0.5529(2) 0.0168(8) Uani 1 1 d . . . . .
C15 C 0.4492(4) 0.6016(2) 0.5465(2) 0.0180(9) Uani 1 1 d . . . . .
C16 C 0.5231(5) 0.6476(2) 0.5093(2) 0.0219(9) Uani 1 1 d . . . . .
H16 H 0.481391 0.685904 0.488556 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6515(5) 0.6383(3) 0.5027(2) 0.0232(10) Uani 1 1 d . . . . .
H17 H 0.698359 0.670219 0.477937 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7154(5) 0.5811(3) 0.5326(2) 0.0245(10) Uani 1 1 d . . . . .
H18 H 0.804819 0.574137 0.527015 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6505(4) 0.5362(3) 0.5691(2) 0.0226(10) Uani 1 1 d . . . . .
H19 H 0.695326 0.498362 0.588944 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5154(4) 0.5445(2) 0.5786(2) 0.0178(9) Uani 1 1 d . . . . .
C1V C 0.3557(5) 0.7585(3) 0.5665(2) 0.0238(10) Uani 1 1 d . . . . .
C2V C 0.3711(5) 0.8217(3) 0.5364(3) 0.0312(12) Uani 1 1 d . . . . .
H2V H 0.325173 0.831018 0.497470 0.037 Uiso 1 1 calc R U . . .
C3V C 0.4538(6) 0.8720(3) 0.5628(3) 0.0458(16) Uani 1 1 d . . . . .
H3V H 0.465106 0.915228 0.541482 0.055 Uiso 1 1 calc R U . . .
C4V C 0.5191(7) 0.8595(4) 0.6194(4) 0.0549(19) Uani 1 1 d . . . . .
H4V H 0.574504 0.894368 0.637400 0.066 Uiso 1 1 calc R U . . .
C5V C 0.5050(6) 0.7975(4) 0.6499(3) 0.0494(18) Uani 1 1 d . . . . .
H5V H 0.551332 0.789131 0.688878 0.059 Uiso 1 1 calc R U . . .
C6V C 0.4228(5) 0.7459(3) 0.6245(2) 0.0341(12) Uani 1 1 d . . . . .
H6V H 0.412452 0.702862 0.646150 0.041 Uiso 1 1 calc R U . . .
C1W C 0.1041(5) 0.7081(2) 0.5808(2) 0.0232(10) Uani 1 1 d . . . . .
C2W C -0.0099(5) 0.7347(3) 0.5527(3) 0.0290(11) Uani 1 1 d . . . . .
H2W H -0.016221 0.742395 0.508209 0.035 Uiso 1 1 calc R U . . .
C3W C -0.1144(5) 0.7501(3) 0.5900(3) 0.0402(14) Uani 1 1 d . . . . .
H3W H -0.191376 0.768495 0.570854 0.048 Uiso 1 1 calc R U . . .
C4W C -0.1060(6) 0.7386(3) 0.6542(3) 0.0400(14) Uani 1 1 d . . . . .
H4W H -0.177308 0.749237 0.679265 0.048 Uiso 1 1 calc R U . . .
C5W C 0.0055(6) 0.7115(3) 0.6827(3) 0.0371(13) Uani 1 1 d . . . . .
H5W H 0.010252 0.703316 0.727103 0.045 Uiso 1 1 calc R U . . .
C6W C 0.1110(6) 0.6963(3) 0.6461(2) 0.0296(11) Uani 1 1 d . . . . .
H6W H 0.187528 0.677841 0.665677 0.036 Uiso 1 1 calc R U . . .
C1Y C 0.6667(5) 0.4921(2) 0.7080(2) 0.0220(9) Uani 1 1 d . . . . .
C2Y C 0.6655(5) 0.5625(3) 0.7242(3) 0.0287(11) Uani 1 1 d . . . . .
H2Y H 0.589320 0.589160 0.716473 0.034 Uiso 1 1 calc R U . . .
C3Y C 0.7736(6) 0.5943(3) 0.7513(3) 0.0344(12) Uani 1 1 d . . . . .
H3Y H 0.770948 0.642269 0.762757 0.041 Uiso 1 1 calc R U . . .
C4Y C 0.8851(5) 0.5566(3) 0.7619(3) 0.0333(12) Uani 1 1 d . . . . .
H4Y H 0.959256 0.578553 0.780585 0.040 Uiso 1 1 calc R U . . .
C5Y C 0.8894(5) 0.4864(3) 0.7453(2) 0.0288(11) Uani 1 1 d . . . . .
H5Y H 0.966647 0.460466 0.752117 0.035 Uiso 1 1 calc R U . . .
C6Y C 0.7803(5) 0.4543(3) 0.7186(2) 0.0247(10) Uani 1 1 d . . . . .
H6Y H 0.783061 0.406273 0.707456 0.030 Uiso 1 1 calc R U . . .
C1Z C 0.4184(5) 0.4549(3) 0.7456(2) 0.0285(11) Uani 1 1 d . . . . .
C2Z C 0.3581(5) 0.5176(3) 0.7594(3) 0.0333(12) Uani 1 1 d . . . . .
H2Z H 0.367485 0.556749 0.732215 0.040 Uiso 1 1 calc R U . . .
C3Z C 0.2848(6) 0.5234(4) 0.8122(3) 0.0454(15) Uani 1 1 d . . . . .
H3Z H 0.245712 0.566773 0.821799 0.054 Uiso 1 1 calc R U . . .
C4Z C 0.2684(8) 0.4675(4) 0.8504(4) 0.066(2) Uani 1 1 d . . . . .
H4Z H 0.216696 0.471641 0.886323 0.080 Uiso 1 1 calc R U . . .
C5Z C 0.3259(9) 0.4048(4) 0.8373(4) 0.070(2) Uani 1 1 d . . . . .
H5Z H 0.313333 0.365874 0.864332 0.084 Uiso 1 1 calc R U . . .
C6Z C 0.4025(7) 0.3976(3) 0.7851(3) 0.0465(16) Uani 1 1 d . . . . .
H6Z H 0.443089 0.354340 0.776504 0.056 Uiso 1 1 calc R U . . .
S1 S 0.5741(3) 0.21391(19) 0.63716(18) 0.0277(5) Uani 0.782(3) 1 d D U P A 1
C1 C 0.4158(6) 0.1881(3) 0.6106(3) 0.0331(5) Uani 0.782(3) 1 d D U P A 1
C2 C 0.3023(6) 0.2205(4) 0.6207(4) 0.0366(6) Uani 0.782(3) 1 d D U P A 1
H2 H 0.301885 0.261403 0.646246 0.044 Uiso 0.782(3) 1 calc R U P A 1
C3 C 0.1862(7) 0.1952(4) 0.5944(4) 0.0389(7) Uani 0.782(3) 1 d D U P A 1
H3 H 0.107063 0.217449 0.603067 0.047 Uiso 0.782(3) 1 calc R U P A 1
C4 C 0.1883(7) 0.1382(4) 0.5561(4) 0.0393(7) Uani 0.782(3) 1 d D U P A 1
H4 H 0.110113 0.123531 0.535420 0.047 Uiso 0.782(3) 1 calc R U P A 1
C5 C 0.2993(7) 0.1005(4) 0.5459(4) 0.0386(7) Uani 0.782(3) 1 d D U P A 1
H5 H 0.296967 0.059117 0.520959 0.046 Uiso 0.782(3) 1 calc R U P A 1
C6 C 0.4146(7) 0.1252(3) 0.5734(3) 0.0363(6) Uani 0.782(3) 1 d D U P A 1
H6 H 0.492451 0.100463 0.567515 0.044 Uiso 0.782(3) 1 calc R U P A 1
Br2 Br 0.5337(4) 0.2102(3) 0.6299(3) 0.0313(5) Uani 0.218(3) 1 d . U P A 2
O1S O 0.0797(18) 0.9747(12) 0.4843(10) 0.090(4) Uani 0.335(9) 1 d D U P B 1
C1S C 0.122(3) 0.9756(14) 0.4313(12) 0.081(3) Uani 0.335(9) 1 d D U P B 1
C2S C 0.136(4) 1.0366(18) 0.393(2) 0.077(4) Uani 0.335(9) 1 d D U P B 1
H2S1 H 0.127625 1.078447 0.419467 0.116 Uiso 0.335(9) 1 calc R U P B 1
H2S2 H 0.070130 1.036970 0.358888 0.116 Uiso 0.335(9) 1 calc R U P B 1
H2S3 H 0.221895 1.036252 0.375060 0.116 Uiso 0.335(9) 1 calc R U P B 1
C3S C 0.119(4) 0.9077(16) 0.402(2) 0.084(4) Uani 0.335(9) 1 d D U P B 1
H3S1 H 0.153537 0.873004 0.432327 0.126 Uiso 0.335(9) 1 calc R U P B 1
H3S2 H 0.170480 0.908339 0.364423 0.126 Uiso 0.335(9) 1 calc R U P B 1
H3S3 H 0.029362 0.895551 0.389924 0.126 Uiso 0.335(9) 1 calc R U P B 1
O1X O 0.3182(10) 0.9819(6) 0.4504(6) 0.107(3) Uani 0.665(9) 1 d D U P B 2
C1X C 0.2131(14) 0.9808(7) 0.4225(8) 0.084(3) Uani 0.665(9) 1 d D U P B 2
C2X C 0.150(2) 0.9159(9) 0.4097(12) 0.089(4) Uani 0.665(9) 1 d D U P B 2
H2X1 H 0.212771 0.881164 0.396855 0.133 Uiso 0.665(9) 1 calc R U P B 2
H2X2 H 0.084105 0.922272 0.375540 0.133 Uiso 0.665(9) 1 calc R U P B 2
H2X3 H 0.108389 0.899715 0.448052 0.133 Uiso 0.665(9) 1 calc R U P B 2
C3X C 0.1686(16) 1.0434(9) 0.3915(11) 0.075(3) Uani 0.665(9) 1 d D U P B 2
H3X1 H 0.209279 1.084007 0.412265 0.112 Uiso 0.665(9) 1 calc R U P B 2
H3X2 H 0.074877 1.046797 0.394169 0.112 Uiso 0.665(9) 1 calc R U P B 2
H3X3 H 0.191268 1.042130 0.346871 0.112 Uiso 0.665(9) 1 calc R U P B 2
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 S1 175.01(10) . . ?
P1 Au1 Br2 167.08(12) . . ?
P1 Au1 Au2 118.29(3) . 3_666 ?
S1 Au1 Au2 66.26(9) . 3_666 ?
Br2 Au1 Au2 73.28(13) . 3_666 ?
P2 Au2 Br1 171.78(4) . . ?
P2 Au2 Au1 109.71(3) . 3_666 ?
Br1 Au2 Au1 78.214(18) . 3_666 ?
C1Y P1 C1Z 101.5(2) . . ?
C1Y P1 C7 107.6(2) . . ?
C1Z P1 C7 103.9(2) . . ?
C1Y P1 Au1 115.28(16) . . ?
C1Z P1 Au1 111.14(18) . . ?
C7 P1 Au1 115.89(15) . . ?
C1W P2 C1V 101.3(2) . . ?
C1W P2 C14 108.7(2) . . ?
C1V P2 C14 104.3(2) . . ?
C1W P2 Au2 112.30(17) . . ?
C1V P2 Au2 114.63(17) . . ?
C14 P2 Au2 114.56(14) . . ?
C20 C7 C8 119.0(4) . . ?
C20 C7 P1 122.2(3) . . ?
C8 C7 P1 118.7(3) . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 C13 119.5(4) . . ?
C9 C8 C13 118.4(4) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C8 118.9(4) . . ?
C14 C13 C12 123.5(4) . . ?
C8 C13 C12 117.5(4) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 P2 118.3(3) . . ?
C13 C14 P2 122.3(3) . . ?
C14 C15 C16 122.6(4) . . ?
C14 C15 C20 119.5(4) . . ?
C16 C15 C20 117.9(4) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C7 C20 C19 123.0(4) . . ?
C7 C20 C15 119.1(4) . . ?
C19 C20 C15 117.9(4) . . ?
C2V C1V C6V 119.2(5) . . ?
C2V C1V P2 119.4(4) . . ?
C6V C1V P2 121.3(4) . . ?
C1V C2V C3V 120.2(6) . . ?
C1V C2V H2V 119.9 . . ?
C3V C2V H2V 119.9 . . ?
C4V C3V C2V 120.3(6) . . ?
C4V C3V H3V 119.8 . . ?
C2V C3V H3V 119.8 . . ?
C5V C4V C3V 120.3(6) . . ?
C5V C4V H4V 119.8 . . ?
C3V C4V H4V 119.8 . . ?
C4V C5V C6V 120.6(6) . . ?
C4V C5V H5V 119.7 . . ?
C6V C5V H5V 119.7 . . ?
C5V C6V C1V 119.2(6) . . ?
C5V C6V H6V 120.4 . . ?
C1V C6V H6V 120.4 . . ?
C6W C1W C2W 119.1(5) . . ?
C6W C1W P2 121.5(4) . . ?
C2W C1W P2 119.3(4) . . ?
C3W C2W C1W 120.1(5) . . ?
C3W C2W H2W 120.0 . . ?
C1W C2W H2W 120.0 . . ?
C4W C3W C2W 120.1(5) . . ?
C4W C3W H3W 119.9 . . ?
C2W C3W H3W 119.9 . . ?
C3W C4W C5W 120.6(5) . . ?
C3W C4W H4W 119.7 . . ?
C5W C4W H4W 119.7 . . ?
C4W C5W C6W 119.9(5) . . ?
C4W C5W H5W 120.0 . . ?
C6W C5W H5W 120.0 . . ?
C5W C6W C1W 120.1(5) . . ?
C5W C6W H6W 119.9 . . ?
C1W C6W H6W 119.9 . . ?
C2Y C1Y C6Y 118.6(5) . . ?
C2Y C1Y P1 122.7(4) . . ?
C6Y C1Y P1 118.6(4) . . ?
C3Y C2Y C1Y 120.9(5) . . ?
C3Y C2Y H2Y 119.6 . . ?
C1Y C2Y H2Y 119.6 . . ?
C4Y C3Y C2Y 120.2(5) . . ?
C4Y C3Y H3Y 119.9 . . ?
C2Y C3Y H3Y 119.9 . . ?
C3Y C4Y C5Y 120.1(5) . . ?
C3Y C4Y H4Y 120.0 . . ?
C5Y C4Y H4Y 120.0 . . ?
C4Y C5Y C6Y 119.7(5) . . ?
C4Y C5Y H5Y 120.1 . . ?
C6Y C5Y H5Y 120.1 . . ?
C5Y C6Y C1Y 120.6(5) . . ?
C5Y C6Y H6Y 119.7 . . ?
C1Y C6Y H6Y 119.7 . . ?
C2Z C1Z C6Z 119.4(5) . . ?
C2Z C1Z P1 122.1(4) . . ?
C6Z C1Z P1 118.4(4) . . ?
C3Z C2Z C1Z 120.4(6) . . ?
C3Z C2Z H2Z 119.8 . . ?
C1Z C2Z H2Z 119.8 . . ?
C4Z C3Z C2Z 120.3(6) . . ?
C4Z C3Z H3Z 119.8 . . ?
C2Z C3Z H3Z 119.8 . . ?
C3Z C4Z C5Z 120.3(7) . . ?
C3Z C4Z H4Z 119.8 . . ?
C5Z C4Z H4Z 119.8 . . ?
C4Z C5Z C6Z 120.8(7) . . ?
C4Z C5Z H5Z 119.6 . . ?
C6Z C5Z H5Z 119.6 . . ?
C1Z C6Z C5Z 118.8(6) . . ?
C1Z C6Z H6Z 120.6 . . ?
C5Z C6Z H6Z 120.6 . . ?
C1 S1 Au1 103.3(3) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 S1 128.3(5) . . ?
C6 C1 S1 113.0(5) . . ?
C1 C2 C3 121.5(7) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 123.0(7) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 117.7(7) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1S C1S C2S 125(3) . . ?
O1S C1S C3S 112(3) . . ?
C2S C1S C3S 120(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O1X C1X C2X 120.2(13) . . ?
O1X C1X C3X 118.3(14) . . ?
C2X C1X C3X 120.2(14) . . ?
C1X C2X H2X1 109.5 . . ?
C1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
C1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C1X C3X H3X1 109.5 . . ?
C1X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C1X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
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 2.2527(12) . ?
Au1 S1 2.310(4) . ?
Au1 Br2 2.405(6) . ?
Au1 Au2 3.3084(3) 3_666 ?
Au2 P2 2.2402(12) . ?
Au2 Br1 2.4243(6) . ?
P1 C1Y 1.818(5) . ?
P1 C1Z 1.822(5) . ?
P1 C7 1.828(5) . ?
P2 C1W 1.817(5) . ?
P2 C1V 1.822(5) . ?
P2 C14 1.834(4) . ?
C7 C20 1.401(6) . ?
C7 C8 1.424(6) . ?
C8 C9 1.429(6) . ?
C8 C13 1.440(6) . ?
C9 C10 1.359(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.440(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(6) . ?
C14 C15 1.410(6) . ?
C15 C16 1.424(7) . ?
C15 C20 1.446(6) . ?
C16 C17 1.358(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.350(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.434(6) . ?
C19 H19 0.9500 . ?
C1V C2V 1.379(7) . ?
C1V C6V 1.406(7) . ?
C2V C3V 1.392(8) . ?
C2V H2V 0.9500 . ?
C3V C4V 1.372(10) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.362(11) . ?
C4V H4V 0.9500 . ?
C5V C6V 1.398(8) . ?
C5V H5V 0.9500 . ?
C6V H6V 0.9500 . ?
C1W C6W 1.395(7) . ?
C1W C2W 1.400(7) . ?
C2W C3W 1.396(8) . ?
C2W H2W 0.9500 . ?
C3W C4W 1.371(9) . ?
C3W H3W 0.9500 . ?
C4W C5W 1.385(9) . ?
C4W H4W 0.9500 . ?
C5W C6W 1.395(8) . ?
C5W H5W 0.9500 . ?
C6W H6W 0.9500 . ?
C1Y C2Y 1.390(7) . ?
C1Y C6Y 1.395(7) . ?
C2Y C3Y 1.382(7) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.375(8) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.389(8) . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.389(7) . ?
C5Y H5Y 0.9500 . ?
C6Y H6Y 0.9500 . ?
C1Z C2Z 1.389(8) . ?
C1Z C6Z 1.390(8) . ?
C2Z C3Z 1.378(8) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.354(10) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.372(11) . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.392(10) . ?
C5Z H5Z 0.9500 . ?
C6Z H6Z 0.9500 . ?
S1 C1 1.787(7) . ?
C1 C2 1.356(8) . ?
C1 C6 1.437(8) . ?
C2 C3 1.395(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O1S C1S 1.21(2) . ?
C1S C2S 1.429(17) . ?
C1S C3S 1.437(18) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O1X C1X 1.221(15) . ?
C1X C2X 1.427(14) . ?
C1X C3X 1.432(14) . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
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
C1Y P1 C7 C20 29.4(4) . . . . ?
C1Z P1 C7 C20 136.5(4) . . . . ?
Au1 P1 C7 C20 -101.3(4) . . . . ?
C1Y P1 C7 C8 -147.7(3) . . . . ?
C1Z P1 C7 C8 -40.6(4) . . . . ?
Au1 P1 C7 C8 81.6(4) . . . . ?
C20 C7 C8 C9 160.6(4) . . . . ?
P1 C7 C8 C9 -22.2(6) . . . . ?
C20 C7 C8 C13 -17.3(6) . . . . ?
P1 C7 C8 C13 160.0(3) . . . . ?
C7 C8 C9 C10 -177.3(5) . . . . ?
C13 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C7 C8 C13 C14 -0.5(6) . . . . ?
C9 C8 C13 C14 -178.5(4) . . . . ?
C7 C8 C13 C12 177.9(4) . . . . ?
C9 C8 C13 C12 0.0(6) . . . . ?
C11 C12 C13 C14 178.0(5) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C8 C13 C14 C15 17.3(6) . . . . ?
C12 C13 C14 C15 -161.1(4) . . . . ?
C8 C13 C14 P2 -161.3(3) . . . . ?
C12 C13 C14 P2 20.3(6) . . . . ?
C1W P2 C14 C15 -150.2(3) . . . . ?
C1V P2 C14 C15 -42.8(4) . . . . ?
Au2 P2 C14 C15 83.3(3) . . . . ?
C1W P2 C14 C13 28.4(4) . . . . ?
C1V P2 C14 C13 135.8(4) . . . . ?
Au2 P2 C14 C13 -98.1(4) . . . . ?
C13 C14 C15 C16 163.6(4) . . . . ?
P2 C14 C15 C16 -17.8(6) . . . . ?
C13 C14 C15 C20 -16.4(6) . . . . ?
P2 C14 C15 C20 162.2(3) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C20 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C8 C7 C20 C19 -161.0(4) . . . . ?
P1 C7 C20 C19 21.9(6) . . . . ?
C8 C7 C20 C15 18.3(6) . . . . ?
P1 C7 C20 C15 -158.9(3) . . . . ?
C18 C19 C20 C7 -179.2(5) . . . . ?
C18 C19 C20 C15 1.5(7) . . . . ?
C14 C15 C20 C7 -1.6(6) . . . . ?
C16 C15 C20 C7 178.5(4) . . . . ?
C14 C15 C20 C19 177.7(4) . . . . ?
C16 C15 C20 C19 -2.2(6) . . . . ?
C1W P2 C1V C2V -100.0(4) . . . . ?
C14 P2 C1V C2V 147.2(4) . . . . ?
Au2 P2 C1V C2V 21.2(4) . . . . ?
C1W P2 C1V C6V 76.9(4) . . . . ?
C14 P2 C1V C6V -35.9(5) . . . . ?
Au2 P2 C1V C6V -162.0(4) . . . . ?
C6V C1V C2V C3V 1.0(8) . . . . ?
P2 C1V C2V C3V 177.9(4) . . . . ?
C1V C2V C3V C4V -1.0(9) . . . . ?
C2V C3V C4V C5V 0.8(10) . . . . ?
C3V C4V C5V C6V -0.7(10) . . . . ?
C4V C5V C6V C1V 0.7(9) . . . . ?
C2V C1V C6V C5V -0.8(8) . . . . ?
P2 C1V C6V C5V -177.7(4) . . . . ?
C1V P2 C1W C6W -62.2(4) . . . . ?
C14 P2 C1W C6W 47.3(5) . . . . ?
Au2 P2 C1W C6W 175.1(4) . . . . ?
C1V P2 C1W C2W 114.0(4) . . . . ?
C14 P2 C1W C2W -136.5(4) . . . . ?
Au2 P2 C1W C2W -8.7(4) . . . . ?
C6W C1W C2W C3W 0.8(8) . . . . ?
P2 C1W C2W C3W -175.4(4) . . . . ?
C1W C2W C3W C4W -0.5(9) . . . . ?
C2W C3W C4W C5W -0.2(9) . . . . ?
C3W C4W C5W C6W 0.5(9) . . . . ?
C4W C5W C6W C1W -0.2(8) . . . . ?
C2W C1W C6W C5W -0.5(8) . . . . ?
P2 C1W C6W C5W 175.7(4) . . . . ?
C1Z P1 C1Y C2Y -60.9(5) . . . . ?
C7 P1 C1Y C2Y 47.8(5) . . . . ?
Au1 P1 C1Y C2Y 178.9(4) . . . . ?
C1Z P1 C1Y C6Y 114.6(4) . . . . ?
C7 P1 C1Y C6Y -136.6(4) . . . . ?
Au1 P1 C1Y C6Y -5.6(4) . . . . ?
C6Y C1Y C2Y C3Y -1.3(8) . . . . ?
P1 C1Y C2Y C3Y 174.3(4) . . . . ?
C1Y C2Y C3Y C4Y 1.0(9) . . . . ?
C2Y C3Y C4Y C5Y 0.0(9) . . . . ?
C3Y C4Y C5Y C6Y -0.7(8) . . . . ?
C4Y C5Y C6Y C1Y 0.4(8) . . . . ?
C2Y C1Y C6Y C5Y 0.6(7) . . . . ?
P1 C1Y C6Y C5Y -175.1(4) . . . . ?
C1Y P1 C1Z C2Z 74.1(5) . . . . ?
C7 P1 C1Z C2Z -37.5(5) . . . . ?
Au1 P1 C1Z C2Z -162.8(4) . . . . ?
C1Y P1 C1Z C6Z -103.6(5) . . . . ?
C7 P1 C1Z C6Z 144.8(5) . . . . ?
Au1 P1 C1Z C6Z 19.5(5) . . . . ?
C6Z C1Z C2Z C3Z 1.0(9) . . . . ?
P1 C1Z C2Z C3Z -176.6(5) . . . . ?
C1Z C2Z C3Z C4Z -1.6(10) . . . . ?
C2Z C3Z C4Z C5Z 0.9(12) . . . . ?
C3Z C4Z C5Z C6Z 0.3(14) . . . . ?
C2Z C1Z C6Z C5Z 0.1(10) . . . . ?
P1 C1Z C6Z C5Z 177.9(6) . . . . ?
C4Z C5Z C6Z C1Z -0.8(13) . . . . ?
Au1 S1 C1 C2 -22.8(7) . . . . ?
Au1 S1 C1 C6 156.4(5) . . . . ?
C6 C1 C2 C3 -1.8(11) . . . . ?
S1 C1 C2 C3 177.3(6) . . . . ?
C1 C2 C3 C4 -2.3(11) . . . . ?
C2 C3 C4 C5 5.3(11) . . . . ?
C3 C4 C5 C6 -3.9(11) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C2 C1 C6 C5 3.1(10) . . . . ?
S1 C1 C6 C5 -176.1(6) . . . . ?
