#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:40:04 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708235.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_7708235
loop_
_publ_author_name
'Shmelev, Nikita Y.'
'Okubazghi, Tesfu H.'
'Abramov, Pavel A.'
'Komarov, Vladislav Y.'
'Rakhmanova, Mariana I.'
'Novikov, Alexander S.'
'Gushchin, Artem L.'
_publ_section_title
;
 Intramolecular aurophilic interactions in dinuclear gold(I) complexes
 with twisted bridging 2,2'-bipyridine ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12448
_journal_page_last               12456
_journal_paper_doi               10.1039/d1dt02164h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C50.5 H43 Au2 Cl F6 N2 O8 P2 S2'
_chemical_formula_weight         1475.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-24 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.471(2)
_cell_angle_beta                 100.0750(10)
_cell_angle_gamma                101.094(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9143(6)
_cell_length_b                   14.7849(7)
_cell_length_c                   14.8938(6)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4116
_cell_measurement_theta_min      2.3909
_cell_volume                     2689.2(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41670
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         16266
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13216
_reflns_number_total             16266
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d1dt02164h2.cif
_cod_data_source_block           ns224
_cod_depositor_comments
'Adding full bibliography for 7708233--7708237.cif.'
_cod_original_formula_sum        'C50.50 H43 Au2 Cl F6 N2 O8 P2 S2'
_cod_database_code               7708235
_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.
;
_shelx_estimated_absorpt_t_min   0.502
_shelx_estimated_absorpt_t_max   0.658
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5805(3) 0.1908(2) 0.4332(2) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.5698(3) 0.2503(3) 0.3705(2) 0.0365(8) Uani 1 1 d . . . . .
H2A H 0.556906 0.310853 0.390058 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5781(4) 0.2204(3) 0.2783(3) 0.0456(10) Uani 1 1 d . . . . .
H3A H 0.569619 0.260041 0.234730 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5988(3) 0.1327(3) 0.2512(3) 0.0411(9) Uani 1 1 d . . . . .
H4A H 0.604914 0.112541 0.188842 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6105(3) 0.0750(3) 0.3129(3) 0.0400(9) Uani 1 1 d . . . . .
H5A H 0.624458 0.014922 0.293177 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6022(3) 0.1033(2) 0.4045(2) 0.0330(8) Uani 1 1 d . . . . .
H6A H 0.611329 0.063055 0.447366 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4315(3) 0.1799(2) 0.5605(2) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.3579(3) 0.1146(2) 0.4896(3) 0.0337(8) Uani 1 1 d . . . . .
H8A H 0.377383 0.095665 0.431926 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2564(3) 0.0769(3) 0.5022(3) 0.0468(10) Uani 1 1 d . . . . .
H9A H 0.205235 0.033658 0.452575 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2291(3) 0.1023(3) 0.5873(4) 0.0497(11) Uani 1 1 d . . . . .
H10A H 0.160033 0.074565 0.596542 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3014(3) 0.1673(3) 0.6583(3) 0.0412(9) Uani 1 1 d . . . . .
H11A H 0.282428 0.184078 0.716579 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4014(3) 0.2080(3) 0.6451(3) 0.0333(8) Uani 1 1 d . . . . .
H12A H 0.449990 0.255150 0.693249 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6542(3) 0.1756(2) 0.6241(2) 0.0259(7) Uani 1 1 d . . . . .
C14 C 0.7646(3) 0.1928(2) 0.6219(3) 0.0320(8) Uani 1 1 d . . . . .
H14A H 0.791148 0.229483 0.580524 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8341(3) 0.1568(3) 0.6792(3) 0.0393(9) Uani 1 1 d . . . . .
H15A H 0.908072 0.166834 0.675671 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7976(3) 0.1064(3) 0.7417(3) 0.0488(11) Uani 1 1 d . . . . .
H16A H 0.846567 0.083109 0.782283 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6888(4) 0.0894(3) 0.7452(3) 0.0537(12) Uani 1 1 d . . . . .
H17A H 0.663400 0.054624 0.788336 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6179(3) 0.1232(3) 0.6862(3) 0.0377(9) Uani 1 1 d . . . . .
H18A H 0.543463 0.110431 0.688096 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6230(3) 0.5742(2) 0.7169(2) 0.0249(7) Uani 1 1 d . . . . .
H19A H 0.588229 0.535066 0.752497 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6525(3) 0.6693(2) 0.7514(2) 0.0283(7) Uani 1 1 d . . . . .
H20A H 0.640056 0.695114 0.810228 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7012(3) 0.7276(2) 0.6985(2) 0.0292(7) Uani 1 1 d . . . . .
C22 C 0.7179(3) 0.6863(2) 0.6121(2) 0.0252(7) Uani 1 1 d . . . . .
H22A H 0.749096 0.724283 0.573839 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6884(2) 0.5902(2) 0.5838(2) 0.0215(6) Uani 1 1 d . . . . .
C24 C 0.7298(5) 0.8643(3) 0.8165(3) 0.0611(14) Uani 1 1 d . . . . .
H24A H 0.757971 0.932496 0.826826 0.092 Uiso 1 1 calc R U . . .
H24B H 0.654318 0.851405 0.822579 0.092 Uiso 1 1 calc R U . . .
H24C H 0.772727 0.838594 0.862769 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7096(2) 0.5450(2) 0.4943(2) 0.0216(6) Uani 1 1 d . . . . .
C26 C 0.6611(3) 0.5639(2) 0.4125(2) 0.0259(7) Uani 1 1 d . . . . .
H26A H 0.612923 0.605028 0.413210 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6818(3) 0.5232(2) 0.3279(2) 0.0269(7) Uani 1 1 d . . . . .
C28 C 0.7519(3) 0.4636(2) 0.3296(2) 0.0266(7) Uani 1 1 d . . . . .
H28A H 0.767449 0.434296 0.273355 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7992(3) 0.4472(2) 0.4145(2) 0.0280(7) Uani 1 1 d . . . . .
H29A H 0.847539 0.406223 0.415204 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6488(3) 0.5100(3) 0.1628(2) 0.0413(10) Uani 1 1 d . . . . .
H30A H 0.605117 0.532795 0.114471 0.062 Uiso 1 1 calc R U . . .
H30B H 0.725488 0.531250 0.162678 0.062 Uiso 1 1 calc R U . . .
H30C H 0.629134 0.441005 0.150108 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0234(3) 0.5836(3) 0.8312(2) 0.0340(8) Uani 1 1 d . U . . .
C32 C 1.0059(4) 0.6656(3) 0.8035(3) 0.0707(15) Uani 1 1 d . U . . .
H32A H 0.942896 0.663876 0.758862 0.085 Uiso 1 1 calc R U . . .
C33 C 1.1144(3) 0.5879(3) 0.8969(3) 0.0388(9) Uani 1 1 d . U . . .
H33A H 1.124639 0.532630 0.918501 0.047 Uiso 1 1 calc R U . . .
C34 C 1.1912(4) 0.6712(4) 0.9323(3) 0.0570(12) Uani 1 1 d . U . . .
H34A H 1.254564 0.672645 0.976452 0.068 Uiso 1 1 calc R U . . .
C35 C 1.1754(5) 0.7505(4) 0.9034(4) 0.0872(19) Uani 1 1 d . U . . .
H35A H 1.229366 0.807275 0.925671 0.105 Uiso 1 1 calc R U . . .
C36 C 0.8066(3) 0.5444(3) 0.9033(2) 0.0308(8) Uani 1 1 d . . . . .
H36A H 0.860936 0.601121 0.918382 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8162(3) 0.4680(2) 0.8397(2) 0.0257(7) Uani 1 1 d . . . . .
C38 C 0.7363(3) 0.3845(3) 0.8184(2) 0.0322(8) Uani 1 1 d . . . . .
H38A H 0.742436 0.331579 0.775608 0.039 Uiso 1 1 calc R U . . .
C39 C 0.6485(3) 0.3795(3) 0.8601(2) 0.0403(9) Uani 1 1 d . . . . .
H39A H 0.593842 0.323023 0.845126 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6391(3) 0.4557(3) 0.9234(3) 0.0413(10) Uani 1 1 d . . . . .
H40A H 0.578583 0.451133 0.951904 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7178(3) 0.5383(3) 0.9450(2) 0.0397(9) Uani 1 1 d . . . . .
H41A H 0.711394 0.590794 0.988236 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9926(3) 0.3827(3) 0.8001(2) 0.0298(7) Uani 1 1 d . . . . .
C43 C 1.0563(3) 0.3558(3) 0.7390(3) 0.0374(9) Uani 1 1 d . . . . .
H43A H 1.057050 0.381175 0.684407 0.045 Uiso 1 1 calc R U . . .
C44 C 1.1181(4) 0.2927(3) 0.7576(3) 0.0518(11) Uani 1 1 d . . . . .
H44A H 1.162724 0.275649 0.716340 0.062 Uiso 1 1 calc R U . . .
C45 C 1.1164(4) 0.2541(3) 0.8342(3) 0.0556(12) Uani 1 1 d . . . . .
H45A H 1.159530 0.210383 0.846142 0.067 Uiso 1 1 calc R U . . .
C46 C 1.0519(4) 0.2787(3) 0.8945(3) 0.0542(12) Uani 1 1 d . . . . .
H46A H 1.050550 0.251029 0.947668 0.065 Uiso 1 1 calc R U . . .
C47 C 0.9891(3) 0.3430(3) 0.8789(3) 0.0400(9) Uani 1 1 d . . . . .
H47A H 0.944886 0.359819 0.920598 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5491(6) 0.8636(4) 1.0487(4) 0.0740(17) Uani 1 1 d . . . . .
C49 C 1.0341(4) 0.8336(4) 0.5763(5) 0.0697(14) Uani 1 1 d . U . . .
C54 C 1.0807(5) 0.7500(4) 0.8414(4) 0.0959(19) Uani 1 1 d . U . . .
H54A H 1.067603 0.806944 0.825240 0.115 Uiso 1 1 calc R U . . .
N1 N 0.7796(2) 0.48685(19) 0.49611(18) 0.0236(6) Uani 1 1 d . . . . .
N2 N 0.6407(2) 0.53337(18) 0.63527(17) 0.0206(5) Uani 1 1 d . . . . .
O1 O 1.0723(2) 0.6900(2) 0.4803(2) 0.0486(7) Uani 1 1 d . . . . .
O2 O 0.8870(2) 0.7083(2) 0.4630(2) 0.0532(8) Uani 1 1 d . . . . .
O3 O 0.9772(3) 0.6663(3) 0.6020(2) 0.0721(10) Uani 1 1 d . . . . .
O4 O 0.6898(3) 0.7803(2) 0.9944(2) 0.0607(9) Uani 1 1 d . . . . .
O5 O 0.5049(3) 0.7081(3) 0.9350(3) 0.0841(12) Uani 1 1 d . . . . .
O6 O 0.5858(3) 0.7124(2) 1.0956(2) 0.0625(9) Uani 1 1 d . . . . .
O7 O 0.7364(2) 0.82078(17) 0.72415(18) 0.0428(7) Uani 1 1 d . . . . .
O8 O 0.62917(19) 0.54664(19) 0.25261(15) 0.0336(6) Uani 1 1 d . . . . .
F1 F 1.0464(3) 0.8859(2) 0.5116(3) 0.0998(12) Uani 1 1 d . U . . .
F2 F 1.1288(2) 0.8530(2) 0.6363(3) 0.0976(12) Uani 1 1 d . U . . .
F3 F 0.9657(3) 0.8660(2) 0.6231(3) 0.1044(12) Uani 1 1 d . U . . .
F4 F 0.5480(4) 0.9126(3) 0.9819(3) 0.1142(14) Uani 1 1 d . . . . .
F5 F 0.6215(5) 0.9181(3) 1.1219(3) 0.1386(19) Uani 1 1 d . . . . .
F6 F 0.4526(4) 0.8499(4) 1.0689(4) 0.145(2) Uani 1 1 d . . . . .
P1 P 0.56769(7) 0.22983(6) 0.55143(6) 0.02388(17) Uani 1 1 d . . . . .
P2 P 0.92490(7) 0.47491(6) 0.77692(6) 0.02527(18) Uani 1 1 d . . . . .
S1 S 0.98679(8) 0.71160(8) 0.52477(7) 0.0426(2) Uani 1 1 d . . . . .
S2 S 0.58662(8) 0.75392(7) 1.01557(7) 0.0380(2) Uani 1 1 d . . . . .
Au1 Au 0.60943(2) 0.38694(2) 0.59575(2) 0.02219(4) Uani 1 1 d . . . . .
Au2 Au 0.85738(2) 0.47125(2) 0.62722(2) 0.02363(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0531(4) 0.9949(3) 0.8267(3) 0.1395(17) Uani 0.5 1 d . . P . .
Cl2 Cl 1.0080(9) 0.9910(8) 1.0359(6) 0.146(4) Uiso 0.25 1 d . . P A -1
C50A C 1.1053(9) 1.0238(8) 0.9341(8) 0.070(3) Uiso 0.25 1 d . . P A -1
H50A H 1.134587 1.092788 0.948887 0.084 Uiso 0.25 1 calc R U P A -1
H50B H 1.167692 0.994239 0.944916 0.084 Uiso 0.25 1 calc R U P A -1
Cl3 Cl 1.1411(7) 0.9490(6) 1.0007(6) 0.117(3) Uiso 0.25 1 d . . P A 2
C50B C 1.1053(9) 1.0238(8) 0.9341(8) 0.070(3) Uiso 0.25 1 d . . P A 2
H50C H 1.054496 1.054475 0.963734 0.084 Uiso 0.25 1 calc R U P A 2
H50D H 1.171158 1.073600 0.940931 0.084 Uiso 0.25 1 calc R U P A 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 119.7(3) . . ?
C6 C1 P1 121.2(3) . . ?
C2 C1 P1 119.1(3) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 P1 123.2(3) . . ?
C12 C7 P1 117.5(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 P1 122.9(3) . . ?
C14 C13 P1 118.3(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
N2 C19 C20 123.4(3) . . ?
N2 C19 H19A 118.3 . . ?
C20 C19 H19A 118.3 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
O7 C21 C20 125.3(3) . . ?
O7 C21 C22 116.0(3) . . ?
C20 C21 C22 118.6(3) . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
N2 C23 C22 122.4(3) . . ?
N2 C23 C25 117.9(3) . . ?
C22 C23 C25 119.7(3) . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 121.4(3) . . ?
N1 C25 C23 118.7(3) . . ?
C26 C25 C23 119.9(3) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
O8 C27 C28 126.9(3) . . ?
O8 C27 C26 115.0(3) . . ?
C28 C27 C26 118.1(3) . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
N1 C29 C28 122.8(3) . . ?
N1 C29 H29A 118.6 . . ?
C28 C29 H29A 118.6 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 119.1(4) . . ?
C33 C31 P2 123.1(3) . . ?
C32 C31 P2 117.8(3) . . ?
C54 C32 C31 119.8(5) . . ?
C54 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C31 C33 C34 121.3(4) . . ?
C31 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C54 120.8(5) . . ?
C34 C35 H35A 119.6 . . ?
C54 C35 H35A 119.6 . . ?
C37 C36 C41 120.4(4) . . ?
C37 C36 H36A 119.8 . . ?
C41 C36 H36A 119.8 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 P2 122.2(3) . . ?
C38 C37 P2 118.2(3) . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C36 119.7(4) . . ?
C40 C41 H41A 120.1 . . ?
C36 C41 H41A 120.1 . . ?
C43 C42 C47 119.9(3) . . ?
C43 C42 P2 116.9(3) . . ?
C47 C42 P2 123.0(3) . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H44A 119.5 . . ?
C43 C44 H44A 119.5 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C46 C47 C42 118.3(4) . . ?
C46 C47 H47A 120.8 . . ?
C42 C47 H47A 120.8 . . ?
F6 C48 F4 108.0(5) . . ?
F6 C48 F5 109.5(5) . . ?
F4 C48 F5 105.7(6) . . ?
F6 C48 S2 111.3(5) . . ?
F4 C48 S2 111.8(4) . . ?
F5 C48 S2 110.2(4) . . ?
F3 C49 F2 106.4(5) . . ?
F3 C49 F1 106.5(5) . . ?
F2 C49 F1 107.0(4) . . ?
F3 C49 S1 112.0(4) . . ?
F2 C49 S1 113.1(4) . . ?
F1 C49 S1 111.5(4) . . ?
C32 C54 C35 119.4(5) . . ?
C32 C54 H54A 120.3 . . ?
C35 C54 H54A 120.3 . . ?
C29 N1 C25 118.1(3) . . ?
C29 N1 Au2 124.1(2) . . ?
C25 N1 Au2 117.6(2) . . ?
C19 N2 C23 117.9(3) . . ?
C19 N2 Au1 120.5(2) . . ?
C23 N2 Au1 121.3(2) . . ?
C21 O7 C24 117.3(3) . . ?
C27 O8 C30 118.5(3) . . ?
C1 P1 C13 106.44(16) . . ?
C1 P1 C7 108.23(16) . . ?
C13 P1 C7 105.68(15) . . ?
C1 P1 Au1 112.45(11) . . ?
C13 P1 Au1 112.05(11) . . ?
C7 P1 Au1 111.61(11) . . ?
C42 P2 C31 105.02(17) . . ?
C42 P2 C37 107.05(16) . . ?
C31 P2 C37 107.32(17) . . ?
C42 P2 Au2 116.24(12) . . ?
C31 P2 Au2 111.73(11) . . ?
C37 P2 Au2 109.02(11) . . ?
O2 S1 O3 115.5(2) . . ?
O2 S1 O1 115.53(18) . . ?
O3 S1 O1 112.7(2) . . ?
O2 S1 C49 103.1(2) . . ?
O3 S1 C49 104.6(3) . . ?
O1 S1 C49 103.4(2) . . ?
O4 S2 O5 112.6(2) . . ?
O4 S2 O6 115.06(19) . . ?
O5 S2 O6 116.2(2) . . ?
O4 S2 C48 104.4(3) . . ?
O5 S2 C48 102.4(3) . . ?
O6 S2 C48 104.0(2) . . ?
N2 Au1 P1 177.32(7) . . ?
N2 Au1 Au2 70.43(7) . . ?
P1 Au1 Au2 112.18(2) . . ?
N1 Au2 P2 169.44(7) . . ?
N1 Au2 Au1 70.60(7) . . ?
P2 Au2 Au1 105.61(2) . . ?
Cl1 C50A Cl2 120.2(7) . . ?
Cl1 C50A H50A 107.3 . . ?
Cl2 C50A H50A 107.3 . . ?
Cl1 C50A H50B 107.3 . . ?
Cl2 C50A H50B 107.3 . . ?
H50A C50A H50B 106.9 . . ?
Cl1 C50B Cl3 124.7(8) . . ?
Cl1 C50B H50C 106.1 . . ?
Cl3 C50B H50C 106.1 . . ?
Cl1 C50B H50D 106.1 . . ?
Cl3 C50B H50D 106.1 . . ?
H50C C50B H50D 106.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.391(5) . ?
C1 C2 1.392(5) . ?
C1 P1 1.807(3) . ?
C2 C3 1.400(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.362(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(5) . ?
C7 C12 1.404(5) . ?
C7 P1 1.810(3) . ?
C8 C9 1.380(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.387(4) . ?
C13 C14 1.407(5) . ?
C13 P1 1.808(3) . ?
C14 C15 1.372(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 N2 1.343(4) . ?
C19 C20 1.369(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(4) . ?
C20 H20A 0.9500 . ?
C21 O7 1.333(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.371(4) . ?
C22 H22A 0.9500 . ?
C23 N2 1.361(4) . ?
C23 C25 1.484(4) . ?
C24 O7 1.443(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.362(4) . ?
C25 C26 1.366(4) . ?
C26 C27 1.397(4) . ?
C26 H26A 0.9500 . ?
C27 O8 1.338(4) . ?
C27 C28 1.379(5) . ?
C28 C29 1.386(4) . ?
C28 H28A 0.9500 . ?
C29 N1 1.347(4) . ?
C29 H29A 0.9500 . ?
C30 O8 1.443(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.376(5) . ?
C31 C32 1.389(6) . ?
C31 P2 1.811(4) . ?
C32 C54 1.386(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.353(7) . ?
C34 H34A 0.9500 . ?
C35 C54 1.396(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(5) . ?
C36 C41 1.391(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.399(5) . ?
C37 P2 1.814(3) . ?
C38 C39 1.380(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.390(5) . ?
C42 C47 1.398(5) . ?
C42 P2 1.804(4) . ?
C43 C44 1.371(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.357(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.386(5) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 F6 1.319(7) . ?
C48 F4 1.323(6) . ?
C48 F5 1.333(7) . ?
C48 S2 1.798(5) . ?
C49 F3 1.328(6) . ?
C49 F2 1.332(6) . ?
C49 F1 1.342(7) . ?
C49 S1 1.781(5) . ?
C54 H54A 0.9500 . ?
N1 Au2 2.104(3) . ?
N2 Au1 2.087(3) . ?
O1 S1 1.443(3) . ?
O2 S1 1.434(3) . ?
O3 S1 1.435(3) . ?
O4 S2 1.419(3) . ?
O5 S2 1.424(3) . ?
O6 S2 1.428(3) . ?
P1 Au1 2.2385(8) . ?
P2 Au2 2.2351(8) . ?
Au1 Au2 3.1262(2) . ?
Cl1 C50B 1.575(12) . ?
Cl1 C50A 1.575(12) . ?
Cl2 C50A 2.187(16) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
Cl3 C50B 1.678(13) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
