# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ns240
_database_code_depnum_ccdc_archive 'CCDC 2085525'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H38 Au2 F6 N2 O6 P2 S2'
_chemical_formula_weight         1372.79

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5373(8)
_cell_length_b                   10.6701(7)
_cell_length_c                   21.6072(17)
_cell_angle_alpha                93.626(2)
_cell_angle_beta                 98.353(2)
_cell_angle_gamma                90.210(2)
_cell_volume                     2398.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4099
_cell_measurement_theta_min      2.1921
_cell_measurement_theta_max      24.3427

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.337
_shelx_estimated_absorpt_T_min   0.430
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            23514
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         24.459
_diffrn_reflns_theta_full        24.459
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7904
_reflns_number_gt                5712
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7904
_refine_ls_number_parameters     613
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7021(8) 0.7237(8) 0.6779(4) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.6245(9) 0.7672(8) 0.6261(4) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.634905 0.737812 0.584770 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5306(9) 0.8559(9) 0.6367(5) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.476979 0.887881 0.602251 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5163(9) 0.8961(8) 0.6966(5) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.451090 0.954309 0.703578 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5963(10) 0.8525(9) 0.7473(5) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.588560 0.884607 0.788625 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6867(10) 0.7633(8) 0.7383(5) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.737834 0.729553 0.773048 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9621(8) 0.6972(8) 0.6474(4) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.9426(9) 0.7892(9) 0.6051(4) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.858381 0.807895 0.586102 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0486(9) 0.8545(8) 0.5905(4) 0.029(2) Uani 1 1 d . . . . .
H9 H 1.036093 0.917648 0.561154 0.035 Uiso 1 1 calc R U . . .
C10 C 1.1685(9) 0.8288(9) 0.6176(5) 0.032(2) Uani 1 1 d . . . . .
H10 H 1.239048 0.875883 0.608091 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1900(9) 0.7360(9) 0.6587(5) 0.031(2) Uani 1 1 d . . . . .
H11 H 1.274905 0.717953 0.677109 0.038 Uiso 1 1 calc R U . . .
C12 C 1.0848(9) 0.6676(9) 0.6734(4) 0.030(2) Uani 1 1 d . . . . .
H12 H 1.098359 0.601493 0.701017 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7675(8) 0.5120(8) 0.5970(4) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.8479(9) 0.4766(8) 0.5543(5) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.933831 0.507412 0.561243 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8085(10) 0.3987(10) 0.5023(5) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.865807 0.374934 0.473617 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6796(10) 0.3545(9) 0.4923(5) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.648883 0.301463 0.456197 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5995(10) 0.3883(9) 0.5349(5) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.513398 0.357982 0.528556 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6433(9) 0.4663(9) 0.5869(5) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.587137 0.488893 0.616308 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6709(9) 0.1431(8) 0.6396(5) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.584035 0.126868 0.621848 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7655(10) 0.1314(9) 0.6009(5) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.744274 0.105717 0.557752 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8886(10) 0.1576(10) 0.6265(5) 0.043(3) Uani 1 1 d . . . . .
H21 H 0.954949 0.152503 0.601031 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9170(9) 0.1916(9) 0.6896(5) 0.038(3) Uani 1 1 d . . . . .
H22 H 1.003658 0.208134 0.707553 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8212(9) 0.2020(8) 0.7273(5) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.8497(8) 0.2308(8) 0.7961(4) 0.024(2) Uani 1 1 d . U . . .
C25 C 0.8459(8) 0.1406(9) 0.8369(4) 0.027(2) Uani 1 1 d . . . . .
H25 H 0.822131 0.056487 0.822738 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8782(9) 0.1753(9) 0.9008(5) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.881489 0.113599 0.930770 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9051(8) 0.2987(9) 0.9199(5) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.924992 0.323760 0.963253 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9029(8) 0.3864(9) 0.8751(5) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.920063 0.472134 0.888377 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2915(9) 0.1263(8) 0.8254(4) 0.027(2) Uani 1 1 d . . . . .
C30 C 0.2369(8) 0.0669(8) 0.7682(5) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.267419 0.086523 0.730666 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1404(9) -0.0188(9) 0.7659(5) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.106036 -0.060293 0.726840 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0908(9) -0.0470(9) 0.8198(5) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.021907 -0.105605 0.817424 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1431(8) 0.0112(8) 0.8767(4) 0.027(2) Uani 1 1 d . . . . .
H33 H 0.111247 -0.008531 0.913905 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2419(9) 0.0984(9) 0.8798(4) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.276185 0.139493 0.918972 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3560(8) 0.3922(8) 0.8254(4) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.2420(8) 0.4248(8) 0.8473(5) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.194560 0.362266 0.863805 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1958(10) 0.5455(10) 0.8456(5) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.116243 0.564584 0.859497 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2653(9) 0.6382(9) 0.8236(5) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.236458 0.722437 0.824443 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3793(10) 0.6070(9) 0.8001(5) 0.043(3) Uani 1 1 d . . . . .
H39 H 0.425554 0.670051 0.783259 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4245(9) 0.4874(8) 0.8010(5) 0.030(2) Uani 1 1 d . . . . .
H40 H 0.502114 0.467927 0.785207 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5153(8) 0.2324(9) 0.9057(4) 0.030(2) Uani 1 1 d . . . . .
C42 C 0.5609(9) 0.1154(9) 0.9261(5) 0.033(2) Uani 1 1 d . . . . .
H42 H 0.538387 0.040395 0.900693 0.040 Uiso 1 1 calc R U . . .
C43 C 0.6738(9) 0.2154(9) 1.0204(5) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.727906 0.209004 1.059208 0.037 Uiso 1 1 calc R U . . .
C44 C 0.6309(9) 0.3325(9) 1.0017(5) 0.035(2) Uani 1 1 d . . . . .
H44 H 0.656246 0.406134 1.027635 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5501(9) 0.3412(9) 0.9446(5) 0.034(2) Uani 1 1 d . . . . .
H45 H 0.518934 0.420652 0.932174 0.041 Uiso 1 1 calc R U . . .
C46 C 0.2494(11) 0.3194(11) 0.6158(6) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.7264(10) 0.6980(11) 0.9363(6) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.6381(9) 0.1107(9) 0.9830(5) 0.039(3) Uani 1 1 d . . . . .
H48 H 0.667358 0.031508 0.996542 0.046 Uiso 1 1 calc R U . . .
Au1 Au 0.55589(3) 0.20097(3) 0.75857(2) 0.02555(12) Uani 1 1 d . . . . .
Au2 Au 0.86320(3) 0.48600(3) 0.74687(2) 0.02680(12) Uani 1 1 d . . . . .
F1 F 0.3570(7) 0.3875(7) 0.6315(4) 0.078(2) Uani 1 1 d . . . . .
F2 F 0.1670(8) 0.3894(7) 0.5829(4) 0.098(3) Uani 1 1 d . . . . .
F3 F 0.2041(7) 0.3051(6) 0.6687(3) 0.067(2) Uani 1 1 d . . . . .
F4 F 0.6308(7) 0.7740(7) 0.9453(4) 0.093(3) Uani 1 1 d . . . . .
F5 F 0.7481(9) 0.6282(8) 0.9855(4) 0.101(3) Uani 1 1 d . . . . .
F6 F 0.6870(6) 0.6197(6) 0.8880(4) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.6978(7) 0.1762(6) 0.7005(4) 0.0254(18) Uani 1 1 d . . . . .
N2 N 0.8775(7) 0.3540(7) 0.8140(4) 0.0279(18) Uani 1 1 d . . . . .
O1 O 0.3561(7) 0.1095(7) 0.6203(4) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.1486(7) 0.1208(7) 0.5571(4) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.3372(7) 0.2090(8) 0.5224(4) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.9573(7) 0.6931(7) 0.9169(4) 0.060(2) Uani 1 1 d . . . . .
O5 O 0.8191(8) 0.8577(7) 0.8725(3) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.8951(8) 0.8642(7) 0.9836(3) 0.053(2) Uani 1 1 d . . . . .
P1 P 0.4229(2) 0.2382(2) 0.82945(12) 0.0245(5) Uani 1 1 d . . . . .
P2 P 0.8263(2) 0.6100(2) 0.66658(11) 0.0239(5) Uani 1 1 d . . . . .
S1 S 0.2752(2) 0.1732(2) 0.57385(13) 0.0351(6) Uani 1 1 d . . . . .
S2 S 0.8659(2) 0.7890(2) 0.92572(12) 0.0313(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.377(13) . ?
C1 C2 1.392(12) . ?
C1 P2 1.820(9) . ?
C2 C3 1.404(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(12) . ?
C7 C12 1.380(12) . ?
C7 P2 1.815(9) . ?
C8 C9 1.399(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.350(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(12) . ?
C13 C18 1.377(12) . ?
C13 P2 1.807(9) . ?
C14 C15 1.368(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N1 1.330(11) . ?
C19 C20 1.391(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.355(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(13) . ?
C22 H22 0.9500 . ?
C23 N1 1.364(12) . ?
C23 C24 1.487(13) . ?
C24 C25 1.351(12) . ?
C24 N2 1.364(11) . ?
C25 C26 1.398(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(13) . ?
C27 H27 0.9500 . ?
C28 N2 1.333(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(13) . ?
C29 C34 1.402(12) . ?
C29 P1 1.814(9) . ?
C30 C31 1.359(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.391(12) . ?
C35 C40 1.416(12) . ?
C35 P1 1.793(9) . ?
C36 C37 1.378(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C45 1.404(13) . ?
C41 C42 1.413(12) . ?
C41 P1 1.793(10) . ?
C42 C48 1.376(13) . ?
C42 H42 0.9500 . ?
C43 C48 1.355(14) . ?
C43 C44 1.394(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(13) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 F2 1.308(12) . ?
C46 F3 1.317(13) . ?
C46 F1 1.335(13) . ?
C46 S1 1.795(13) . ?
C47 F6 1.312(13) . ?
C47 F4 1.325(12) . ?
C47 F5 1.330(13) . ?
C47 S2 1.808(11) . ?
C48 H48 0.9500 . ?
Au1 N1 2.095(7) . ?
Au1 P1 2.240(2) . ?
Au2 N2 2.075(7) . ?
Au2 P2 2.238(2) . ?
O1 S1 1.428(7) . ?
O2 S1 1.433(7) . ?
O3 S1 1.440(7) . ?
O4 S2 1.431(7) . ?
O5 S2 1.431(7) . ?
O6 S2 1.436(7) . ?

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 121.7(8) . . ?
C6 C1 P2 118.4(7) . . ?
C2 C1 P2 119.8(7) . . ?
C1 C2 C3 118.2(9) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.5(9) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.9(9) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C8 C7 C12 120.3(8) . . ?
C8 C7 P2 120.0(7) . . ?
C12 C7 P2 119.7(7) . . ?
C7 C8 C9 119.2(9) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.6(9) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.1(9) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.2(9) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 119.5(9) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C18 118.6(9) . . ?
C14 C13 P2 120.5(7) . . ?
C18 C13 P2 120.8(7) . . ?
C15 C14 C13 122.4(9) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 118.1(10) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.9(9) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N1 C19 C20 122.3(9) . . ?
N1 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 118.3(10) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 119.6(10) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.0(10) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
N1 C23 C22 118.4(9) . . ?
N1 C23 C24 119.3(8) . . ?
C22 C23 C24 122.2(9) . . ?
C25 C24 N2 123.7(9) . . ?
C25 C24 C23 121.5(8) . . ?
N2 C24 C23 114.9(7) . . ?
C24 C25 C26 117.6(9) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C27 C26 C25 119.8(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.0(10) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N2 C28 C27 122.0(9) . . ?
N2 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C34 118.6(9) . . ?
C30 C29 P1 121.0(7) . . ?
C34 C29 P1 120.5(7) . . ?
C31 C30 C29 120.4(9) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.2(9) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.2(9) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.2(9) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.3(9) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 117.8(8) . . ?
C36 C35 P1 123.4(6) . . ?
C40 C35 P1 118.7(7) . . ?
C37 C36 C35 121.8(9) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 119.9(9) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.3(9) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.9(9) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 120.2(9) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C45 C41 C42 118.7(9) . . ?
C45 C41 P1 122.1(7) . . ?
C42 C41 P1 119.0(8) . . ?
C48 C42 C41 119.5(9) . . ?
C48 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C48 C43 C44 119.8(9) . . ?
C48 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 119.8(9) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C41 119.9(9) . . ?
C44 C45 H45 120.1 . . ?
C41 C45 H45 120.1 . . ?
F2 C46 F3 106.1(11) . . ?
F2 C46 F1 106.9(10) . . ?
F3 C46 F1 105.7(10) . . ?
F2 C46 S1 111.9(9) . . ?
F3 C46 S1 113.3(8) . . ?
F1 C46 S1 112.5(9) . . ?
F6 C47 F4 108.1(10) . . ?
F6 C47 F5 105.9(10) . . ?
F4 C47 F5 107.4(10) . . ?
F6 C47 S2 112.7(8) . . ?
F4 C47 S2 109.9(8) . . ?
F5 C47 S2 112.6(8) . . ?
C43 C48 C42 122.2(9) . . ?
C43 C48 H48 118.9 . . ?
C42 C48 H48 118.9 . . ?
N1 Au1 P1 173.0(2) . . ?
N2 Au2 P2 171.8(2) . . ?
C19 N1 C23 120.4(8) . . ?
C19 N1 Au1 122.7(6) . . ?
C23 N1 Au1 116.8(6) . . ?
C28 N2 C24 117.9(8) . . ?
C28 N2 Au2 122.1(6) . . ?
C24 N2 Au2 119.7(6) . . ?
C35 P1 C41 106.8(4) . . ?
C35 P1 C29 107.9(4) . . ?
C41 P1 C29 106.9(4) . . ?
C35 P1 Au1 111.9(3) . . ?
C41 P1 Au1 107.6(3) . . ?
C29 P1 Au1 115.3(3) . . ?
C13 P2 C7 105.8(4) . . ?
C13 P2 C1 107.0(4) . . ?
C7 P2 C1 106.9(4) . . ?
C13 P2 Au2 107.8(3) . . ?
C7 P2 Au2 117.3(3) . . ?
C1 P2 Au2 111.5(3) . . ?
O1 S1 O2 114.9(5) . . ?
O1 S1 O3 114.4(5) . . ?
O2 S1 O3 115.6(5) . . ?
O1 S1 C46 101.7(5) . . ?
O2 S1 C46 103.5(5) . . ?
O3 S1 C46 104.3(5) . . ?
O4 S2 O5 116.9(5) . . ?
O4 S2 O6 114.2(5) . . ?
O5 S2 O6 114.7(5) . . ?
O4 S2 C47 102.0(5) . . ?
O5 S2 C47 102.5(5) . . ?
O6 S2 C47 103.8(6) . . ?

_refine_diff_density_max         1.185
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.169


_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
####################################################################### 
# 
# 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_ns237
_database_code_depnum_ccdc_archive 'CCDC 2085528'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H42 Au2 F6 N2 O10 P2 S2'
_chemical_formula_weight         1488.87

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'
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'
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'

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

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

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

_cell_length_a                   11.0607(5)
_cell_length_b                   21.8487(10)
_cell_length_c                   22.2046(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.878(2)
_cell_angle_gamma                90
_cell_volume                     5209.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.3343
_cell_measurement_theta_max      29.3790

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.850
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            68561
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13432
_reflns_number_gt                11267
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+9.1876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13432
_refine_ls_number_parameters     678
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4265(4) 0.40504(17) 0.89584(19) 0.0248(8) Uani 1 1 d . . . . .
C00G C 0.8592(4) 0.2625(2) 0.7436(2) 0.0321(9) Uani 1 1 d . . . . .
H00G H 0.851220 0.221320 0.729560 0.039 Uiso 1 1 calc R U . . .
C00H C 0.8015(4) 0.36863(19) 0.7302(2) 0.0305(9) Uani 1 1 d . . . . .
H00H H 0.753627 0.400272 0.706456 0.037 Uiso 1 1 calc R U . . .
C00I C 0.7862(4) 0.30816(18) 0.70897(19) 0.0257(8) Uani 1 1 d . . . . .
C2 C 0.3107(4) 0.4236(2) 0.8601(2) 0.0323(9) Uani 1 1 d . . . . .
H2 H 0.294559 0.422355 0.816089 0.039 Uiso 1 1 calc R U . . .
C01F C 0.9446(4) 0.2775(2) 0.7993(2) 0.0406(11) Uani 1 1 d . . . . .
H01F H 0.994943 0.246413 0.822641 0.049 Uiso 1 1 calc R U . . .
C01G C 0.9561(5) 0.3372(2) 0.8207(2) 0.0416(11) Uani 1 1 d . . . . .
H01G H 1.011912 0.346836 0.859152 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2192(4) 0.4439(2) 0.8884(2) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.140463 0.456358 0.863800 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2425(5) 0.4460(2) 0.9518(3) 0.0437(12) Uani 1 1 d . . . . .
H4 H 0.179687 0.460176 0.971065 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3561(5) 0.4278(3) 0.9879(3) 0.0533(14) Uani 1 1 d . . . . .
H5 H 0.371482 0.429301 1.031860 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4489(4) 0.4070(2) 0.9595(2) 0.0396(11) Uani 1 1 d . . . . .
H6 H 0.527318 0.394289 0.984296 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6932(3) 0.38236(18) 0.90965(18) 0.0232(8) Uani 1 1 d . . . . .
C8 C 0.7640(4) 0.43509(19) 0.9127(2) 0.0285(9) Uani 1 1 d . . . . .
H8 H 0.731022 0.469768 0.888429 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8823(4) 0.4372(2) 0.9509(2) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.930246 0.473619 0.953354 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9316(4) 0.3865(2) 0.9857(2) 0.0369(10) Uani 1 1 d . . . . .
H10 H 1.013622 0.387948 1.011449 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8619(4) 0.3340(2) 0.9828(2) 0.0415(11) Uani 1 1 d . . . . .
H11 H 0.895777 0.299371 1.006848 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7420(4) 0.3315(2) 0.9451(2) 0.0334(10) Uani 1 1 d . . . . .
H12 H 0.693677 0.295319 0.943374 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5119(4) 0.30056(19) 0.83573(18) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.6032(4) 0.2683(2) 0.8141(2) 0.0345(10) Uani 1 1 d . . . . .
H14 H 0.678072 0.288160 0.811380 0.041 Uiso 1 1 calc R U . . .
C014 C 0.8857(4) 0.3830(2) 0.7856(2) 0.0373(11) Uani 1 1 d . . . . .
H014 H 0.895081 0.424220 0.799492 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5837(5) 0.2078(2) 0.7970(2) 0.0417(11) Uani 1 1 d . . . . .
H15 H 0.645558 0.186124 0.782430 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4758(6) 0.1783(2) 0.8007(2) 0.0480(13) Uani 1 1 d . . . . .
H16 H 0.463141 0.136703 0.788420 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3858(5) 0.2095(2) 0.8224(3) 0.0486(13) Uani 1 1 d . . . . .
H17 H 0.311354 0.189074 0.825007 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4038(5) 0.2707(2) 0.8404(2) 0.0380(10) Uani 1 1 d . . . . .
H18 H 0.342288 0.291787 0.855711 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2456(4) 0.3368(2) 0.6808(3) 0.0435(12) Uani 1 1 d . . . . .
H19 H 0.262319 0.294081 0.681224 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1429(4) 0.3567(3) 0.6993(3) 0.0476(13) Uani 1 1 d . . . . .
H20 H 0.088376 0.328181 0.711413 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1196(4) 0.4183(2) 0.6999(2) 0.0354(10) Uani 1 1 d . . . . .
H21 H 0.048763 0.432893 0.712716 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2003(4) 0.45910(19) 0.68183(18) 0.0257(8) Uani 1 1 d . . . . .
C23 C 0.3012(4) 0.43592(17) 0.66238(18) 0.0237(8) Uani 1 1 d . . . . .
C24 C 0.1828(4) 0.5265(2) 0.68555(19) 0.0324(10) Uani 1 1 d . . . . .
C25 C 0.0404(6) 0.6036(3) 0.6946(3) 0.075(2) Uani 1 1 d . . . . .
H01R H 0.057910 0.627011 0.660023 0.113 Uiso 1 1 calc R U . . .
H01S H 0.093389 0.618592 0.733770 0.113 Uiso 1 1 calc R U . . .
H25 H -0.047301 0.608760 0.695236 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3954(3) 0.47554(17) 0.64268(18) 0.0222(8) Uani 1 1 d . . . . .
C27 C 0.5968(4) 0.51507(18) 0.66998(19) 0.0271(8) Uani 1 1 d . . . . .
H27 H 0.672981 0.520346 0.700222 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5830(4) 0.54208(19) 0.6128(2) 0.0284(9) Uani 1 1 d . . . . .
H28 H 0.649031 0.565241 0.603579 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4718(4) 0.53506(19) 0.56881(19) 0.0287(9) Uani 1 1 d . . . . .
H29 H 0.461265 0.552529 0.528707 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3754(4) 0.50215(19) 0.58395(18) 0.0264(8) Uani 1 1 d . . . . .
C31 C 0.2491(4) 0.4990(2) 0.5401(2) 0.0327(10) Uani 1 1 d . . . . .
C32 C 0.1381(4) 0.5027(3) 0.4356(2) 0.0424(12) Uani 1 1 d . . . . .
H01C H 0.150858 0.512532 0.394556 0.064 Uiso 1 1 calc R U . . .
H01H H 0.080669 0.532419 0.446663 0.064 Uiso 1 1 calc R U . . .
H01N H 0.102714 0.461466 0.434929 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7260(5) 0.3143(2) 0.5745(2) 0.0368(10) Uani 1 1 d . U . . .
C34 C 0.6425(7) 0.3206(2) 0.5168(2) 0.0547(14) Uani 1 1 d . U . . .
H34 H 0.555436 0.315947 0.512582 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6898(9) 0.3338(3) 0.4655(3) 0.0739(19) Uani 1 1 d . U . . .
H35 H 0.634533 0.337159 0.425614 0.089 Uiso 1 1 calc R U . . .
C36 C 0.8148(10) 0.3421(3) 0.4717(3) 0.082(2) Uani 1 1 d . U . . .
H36 H 0.844585 0.351796 0.436168 0.098 Uiso 1 1 calc R U . . .
C37 C 0.8981(8) 0.3367(3) 0.5283(3) 0.0751(18) Uani 1 1 d . U . . .
H37 H 0.984795 0.342459 0.532271 0.090 Uiso 1 1 calc R U . . .
C38 C 0.8517(6) 0.3226(2) 0.5799(3) 0.0532(13) Uani 1 1 d . U . . .
H38 H 0.907847 0.318673 0.619448 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6456(4) 0.20976(18) 0.63442(18) 0.0253(8) Uani 1 1 d . . . . .
C40 C 0.7355(4) 0.1727(2) 0.6179(2) 0.0340(10) Uani 1 1 d . . . . .
H40 H 0.806228 0.190692 0.607804 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7217(5) 0.1103(2) 0.6163(3) 0.0438(12) Uani 1 1 d . . . . .
H41 H 0.783851 0.085078 0.606090 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6167(5) 0.0839(2) 0.6297(3) 0.0432(12) Uani 1 1 d . . . . .
H42 H 0.607460 0.040617 0.628480 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5260(5) 0.1198(2) 0.6447(2) 0.0391(11) Uani 1 1 d . . . . .
H43 H 0.454241 0.101563 0.653510 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5402(4) 0.18304(19) 0.6468(2) 0.0301(9) Uani 1 1 d . . . . .
H44 H 0.477600 0.208085 0.656841 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2421(6) 0.2525(3) 0.4906(3) 0.0668(18) Uani 1 1 d . . . . .
C46 C 0.1368(5) 0.1597(3) 0.6669(3) 0.0475(13) Uani 1 1 d . . . . .
Au1 Au 0.53150(2) 0.43499(2) 0.76947(2) 0.02239(4) Uani 1 1 d . . . . .
Au2 Au 0.48827(2) 0.33823(2) 0.64624(2) 0.03012(5) Uani 1 1 d . . . . .
N1 N 0.5061(3) 0.48149(14) 0.68449(14) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.3236(3) 0.37540(15) 0.66229(17) 0.0298(8) Uani 1 1 d . . . . .
O7 O 0.2565(3) 0.50498(15) 0.48117(13) 0.0352(7) Uani 1 1 d . . . . .
O8 O 0.1547(3) 0.4944(2) 0.55679(16) 0.0513(10) Uani 1 1 d . . . . .
O9 O 0.0660(3) 0.53934(17) 0.68711(17) 0.0489(9) Uani 1 1 d . . . . .
O10 O 0.2643(3) 0.56340(15) 0.68807(18) 0.0443(8) Uani 1 1 d . . . . .
P1 P 0.54208(9) 0.38003(5) 0.85599(5) 0.0226(2) Uani 1 1 d . . . . .
P2 P 0.66510(10) 0.29190(5) 0.63989(5) 0.0266(2) Uani 1 1 d . . . . .
S1A S 0.14564(14) 0.07922(7) 0.65710(8) 0.0359(3) Uiso 0.8 1 d . . P C .
S1B S 0.1464(6) 0.0689(3) 0.6883(4) 0.0415(14) Uiso 0.2 1 d . . P C .
S2 S 0.23707(12) 0.33514(7) 0.47760(6) 0.0469(3) Uani 1 1 d . . . . .
O5A O 0.3673(8) 0.3625(4) 0.5085(4) 0.058(2) Uiso 0.5 1 d . . P A 1
O4A O 0.2046(8) 0.3485(4) 0.4165(4) 0.062(2) Uiso 0.5 1 d . . P A 1
O6A O 0.1627(10) 0.3626(5) 0.5190(5) 0.079(3) Uiso 0.5 1 d . . P A 1
F4A F 0.1443(12) 0.2325(6) 0.4689(6) 0.123(4) Uiso 0.5 1 d . . P B 1
F5A F 0.2775(7) 0.2453(3) 0.5546(4) 0.0695(19) Uiso 0.5 1 d . . P B 1
F6A F 0.3511(9) 0.2356(5) 0.4781(5) 0.098(3) Uiso 0.5 1 d . . P B 1
O4B O 0.1080(9) 0.3389(4) 0.4349(4) 0.067(2) Uiso 0.5 1 d . . P A 2
O5B O 0.3318(8) 0.3402(4) 0.4459(4) 0.060(2) Uiso 0.5 1 d . . P A 2
O6B O 0.2491(9) 0.3548(4) 0.5349(4) 0.062(2) Uiso 0.5 1 d . . P A 2
F6B F 0.3451(7) 0.2302(4) 0.5229(4) 0.070(2) Uiso 0.5 1 d . . P B 2
F4B F 0.2117(6) 0.2165(3) 0.4381(3) 0.0532(15) Uiso 0.5 1 d . . P B 2
F5B F 0.1527(7) 0.2320(4) 0.5197(4) 0.074(2) Uiso 0.5 1 d . . P B 2
F3B F 0.1626(19) 0.1654(8) 0.7371(9) 0.064(5) Uiso 0.2 1 d . . P C 3
F2B F 0.2447(16) 0.1838(8) 0.6917(9) 0.050(5) Uiso 0.2 1 d . . P C 3
F1B F 0.025(2) 0.1694(11) 0.6612(12) 0.094(7) Uiso 0.2 1 d . . P C 3
O1A O 0.2788(13) 0.0506(6) 0.6878(7) 0.024(3) Uiso 0.2 1 d . . P C 3
O2A O 0.0102(14) 0.0633(7) 0.6429(7) 0.017(3) Uiso 0.2 1 d . . P C 3
O3A O 0.165(4) 0.087(2) 0.752(2) 0.059(10) Uiso 0.1 1 d . . P C 3
O7A O 0.113(4) 0.0468(18) 0.7336(18) 0.051(9) Uiso 0.1 1 d . . P C 3
F1A F 0.0563(4) 0.18718(19) 0.6208(2) 0.0566(10) Uiso 0.8 1 d . . P C 4
F2A F 0.2460(4) 0.1871(2) 0.6680(2) 0.0536(12) Uiso 0.8 1 d . . P C 4
F3A F 0.0974(5) 0.1787(2) 0.7172(3) 0.0738(13) Uiso 0.8 1 d . . P C 4
O3B O 0.2345(7) 0.0604(3) 0.7104(3) 0.0782(18) Uiso 0.8 1 d . . P C 4
O1B O 0.1869(5) 0.0770(2) 0.6002(2) 0.0525(12) Uiso 0.8 1 d . . P C 4
O2B O 0.0326(8) 0.0530(4) 0.6559(4) 0.088(3) Uiso 0.8 1 d . . P C 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.377(6) . ?
C1 C2 1.395(6) . ?
C1 P1 1.806(4) . ?
C00G C00I 1.393(6) . ?
C00G C01F 1.404(6) . ?
C00G H00G 0.9500 . ?
C00H C014 1.389(6) . ?
C00H C00I 1.399(6) . ?
C00H H00H 0.9500 . ?
C00I P2 1.813(4) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9500 . ?
C01F C01G 1.383(7) . ?
C01F H01F 0.9500 . ?
C01G C014 1.385(7) . ?
C01G H01G 0.9500 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 C12 1.393(6) . ?
C7 P1 1.805(4) . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(6) . ?
C13 C14 1.406(6) . ?
C13 P1 1.805(4) . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C014 H014 0.9500 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N2 1.340(6) . ?
C19 C20 1.368(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 C24 1.491(6) . ?
C23 N2 1.345(5) . ?
C23 C26 1.498(6) . ?
C24 O10 1.200(6) . ?
C24 O9 1.330(5) . ?
C25 O9 1.451(7) . ?
C25 H01R 0.9800 . ?
C25 H01S 0.9800 . ?
C25 H25 0.9800 . ?
C26 N1 1.354(5) . ?
C26 C30 1.396(5) . ?
C27 N1 1.343(5) . ?
C27 C28 1.375(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.501(6) . ?
C31 O8 1.194(5) . ?
C31 O7 1.336(5) . ?
C32 O7 1.451(5) . ?
C32 H01C 0.9800 . ?
C32 H01H 0.9800 . ?
C32 H01N 0.9800 . ?
C33 C38 1.379(8) . ?
C33 C34 1.395(7) . ?
C33 P2 1.809(5) . ?
C34 C35 1.394(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.389(6) . ?
C39 C40 1.398(6) . ?
C39 P2 1.808(4) . ?
C40 C41 1.371(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 F4A 1.158(13) . ?
C45 F6B 1.287(10) . ?
C45 F6A 1.352(12) . ?
C45 F5B 1.379(10) . ?
C45 F4B 1.379(10) . ?
C45 F5A 1.390(10) . ?
C45 S2 1.828(7) . ?
C46 F1B 1.23(2) . ?
C46 F2B 1.300(18) . ?
C46 F1A 1.329(7) . ?
C46 F2A 1.344(7) . ?
C46 F3A 1.357(7) . ?
C46 F3B 1.52(2) . ?
C46 S1A 1.777(6) . ?
C46 S1B 2.036(9) . ?
Au1 N1 2.102(3) . ?
Au1 P1 2.2445(10) . ?
Au2 N2 2.102(4) . ?
Au2 P2 2.2367(11) . ?
S1A S1B 0.727(7) . ?
S1A O2B 1.369(9) . ?
S1A O3B 1.406(7) . ?
S1A O1B 1.444(5) . ?
S1A O2A 1.496(15) . ?
S1A O1A 1.594(14) . ?
S1A O7A 1.95(4) . ?
S1A O3A 2.08(4) . ?
S1B O3B 0.998(8) . ?
S1B O7A 1.25(4) . ?
S1B O2B 1.337(10) . ?
S1B O3A 1.44(4) . ?
S1B O1A 1.520(16) . ?
S1B O2A 1.604(17) . ?
S1B O1B 2.118(9) . ?
S2 O6B 1.320(9) . ?
S2 O4A 1.349(9) . ?
S2 O5B 1.400(9) . ?
S2 O6A 1.497(11) . ?
S2 O4B 1.515(9) . ?
S2 O5A 1.558(8) . ?
F3B F2B 1.56(3) . ?
F3B O3A 1.74(5) . ?
O3A O7A 1.08(5) . ?

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 119.4(4) . . ?
C6 C1 P1 122.6(3) . . ?
C2 C1 P1 118.0(3) . . ?
C00I C00G C01F 119.9(4) . . ?
C00I C00G H00G 120.1 . . ?
C01F C00G H00G 120.1 . . ?
C014 C00H C00I 120.8(4) . . ?
C014 C00H H00H 119.6 . . ?
C00I C00H H00H 119.6 . . ?
C00G C00I C00H 118.8(4) . . ?
C00G C00I P2 122.7(3) . . ?
C00H C00I P2 118.4(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C01G C01F C00G 120.6(5) . . ?
C01G C01F H01F 119.7 . . ?
C00G C01F H01F 119.7 . . ?
C01F C01G C014 119.7(4) . . ?
C01F C01G H01G 120.2 . . ?
C014 C01G H01G 120.2 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 119.8(4) . . ?
C8 C7 P1 118.6(3) . . ?
C12 C7 P1 121.5(3) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 P1 123.0(4) . . ?
C14 C13 P1 117.5(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C01G C014 C00H 120.1(4) . . ?
C01G C014 H014 119.9 . . ?
C00H C014 H014 119.9 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.7(5) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 C20 122.2(5) . . ?
N2 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 C24 120.2(4) . . ?
C21 C22 C24 121.2(4) . . ?
N2 C23 C22 121.5(4) . . ?
N2 C23 C26 115.2(3) . . ?
C22 C23 C26 123.3(4) . . ?
O10 C24 O9 125.5(4) . . ?
O10 C24 C22 124.0(4) . . ?
O9 C24 C22 110.5(4) . . ?
O9 C25 H01R 109.5 . . ?
O9 C25 H01S 109.5 . . ?
H01R C25 H01S 109.5 . . ?
O9 C25 H25 109.5 . . ?
H01R C25 H25 109.5 . . ?
H01S C25 H25 109.5 . . ?
N1 C26 C30 121.0(4) . . ?
N1 C26 C23 115.7(3) . . ?
C30 C26 C23 123.2(3) . . ?
N1 C27 C28 122.1(4) . . ?
N1 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C26 118.8(4) . . ?
C29 C30 C31 120.9(4) . . ?
C26 C30 C31 120.1(4) . . ?
O8 C31 O7 125.2(4) . . ?
O8 C31 C30 123.3(4) . . ?
O7 C31 C30 111.4(4) . . ?
O7 C32 H01C 109.5 . . ?
O7 C32 H01H 109.5 . . ?
H01C C32 H01H 109.5 . . ?
O7 C32 H01N 109.5 . . ?
H01C C32 H01N 109.5 . . ?
H01H C32 H01N 109.5 . . ?
C38 C33 C34 120.0(5) . . ?
C38 C33 P2 121.8(4) . . ?
C34 C33 P2 118.1(4) . . ?
C35 C34 C33 118.4(7) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 121.5(6) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 118.1(8) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C33 C38 C37 121.2(7) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C44 C39 C40 119.4(4) . . ?
C44 C39 P2 119.8(3) . . ?
C40 C39 P2 120.8(3) . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 120.3(4) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
F4A C45 F6A 127.1(11) . . ?
F6B C45 F5B 104.7(7) . . ?
F6B C45 F4B 105.0(7) . . ?
F5B C45 F4B 98.9(6) . . ?
F4A C45 F5A 112.9(9) . . ?
F6A C45 F5A 97.6(7) . . ?
F4A C45 S2 108.4(8) . . ?
F6B C45 S2 116.8(6) . . ?
F6A C45 S2 103.4(6) . . ?
F5B C45 S2 113.3(6) . . ?
F4B C45 S2 116.0(5) . . ?
F5A C45 S2 105.3(6) . . ?
F1B C46 F2B 140.5(15) . . ?
F1A C46 F2A 104.2(5) . . ?
F1A C46 F3A 102.0(5) . . ?
F2A C46 F3A 108.3(5) . . ?
F1B C46 F3B 91.7(14) . . ?
F2B C46 F3B 66.8(11) . . ?
F1B C46 S1A 104.1(12) . . ?
F2B C46 S1A 112.4(9) . . ?
F1A C46 S1A 113.5(4) . . ?
F2A C46 S1A 111.6(4) . . ?
F3A C46 S1A 116.2(4) . . ?
F3B C46 S1A 101.9(8) . . ?
F1B C46 S1B 100.9(12) . . ?
F2B C46 S1B 107.8(9) . . ?
F1A C46 S1B 127.4(4) . . ?
F2A C46 S1B 115.8(4) . . ?
F3A C46 S1B 96.6(4) . . ?
F3B C46 S1B 81.7(8) . . ?
S1A C46 S1B 20.6(2) . . ?
N1 Au1 P1 174.43(9) . . ?
N2 Au2 P2 172.88(10) . . ?
C27 N1 C26 119.5(3) . . ?
C27 N1 Au1 122.2(3) . . ?
C26 N1 Au1 118.3(3) . . ?
C19 N2 C23 119.1(4) . . ?
C19 N2 Au2 117.1(3) . . ?
C23 N2 Au2 123.2(3) . . ?
C31 O7 C32 115.0(4) . . ?
C24 O9 C25 115.1(5) . . ?
C13 P1 C7 106.15(19) . . ?
C13 P1 C1 107.65(19) . . ?
C7 P1 C1 108.68(19) . . ?
C13 P1 Au1 109.44(13) . . ?
C7 P1 Au1 113.56(13) . . ?
C1 P1 Au1 111.10(14) . . ?
C39 P2 C33 106.05(19) . . ?
C39 P2 C00I 107.66(18) . . ?
C33 P2 C00I 106.5(2) . . ?
C39 P2 Au2 111.18(14) . . ?
C33 P2 Au2 115.31(16) . . ?
C00I P2 Au2 109.74(13) . . ?
S1B S1A O2B 72.0(7) . . ?
S1B S1A O3B 42.4(6) . . ?
O2B S1A O3B 110.2(5) . . ?
S1B S1A O1B 152.9(6) . . ?
O2B S1A O1B 116.6(4) . . ?
O3B S1A O1B 115.0(4) . . ?
S1B S1A O2A 84.9(8) . . ?
S1B S1A O1A 70.9(7) . . ?
O2A S1A O1A 140.8(8) . . ?
S1B S1A C46 100.3(6) . . ?
O2B S1A C46 109.9(4) . . ?
O3B S1A C46 103.5(3) . . ?
O1B S1A C46 100.3(3) . . ?
O2A S1A C46 100.0(6) . . ?
O1A S1A C46 114.1(5) . . ?
S1B S1A O7A 11.5(13) . . ?
O2A S1A O7A 73.4(13) . . ?
O1A S1A O7A 80.3(12) . . ?
C46 S1A O7A 103.0(12) . . ?
S1B S1A O3A 23.5(13) . . ?
O2A S1A O3A 94.9(13) . . ?
O1A S1A O3A 75.0(13) . . ?
C46 S1A O3A 77.6(12) . . ?
O7A S1A O3A 30.9(14) . . ?
S1A S1B O3B 108.2(9) . . ?
S1A S1B O7A 162(2) . . ?
S1A S1B O2B 76.9(7) . . ?
O3B S1B O2B 153.9(9) . . ?
S1A S1B O3A 144.9(19) . . ?
O7A S1B O3A 47(2) . . ?
S1A S1B O1A 82.2(8) . . ?
O7A S1B O1A 112.1(19) . . ?
O3A S1B O1A 100.0(18) . . ?
S1A S1B O2A 68.3(8) . . ?
O7A S1B O2A 93.6(19) . . ?
O3A S1B O2A 121.9(18) . . ?
O1A S1B O2A 137.4(9) . . ?
S1A S1B C46 59.2(5) . . ?
O3B S1B C46 106.6(6) . . ?
O7A S1B C46 123.7(19) . . ?
O2B S1B C46 97.9(6) . . ?
O3A S1B C46 86.8(18) . . ?
O1A S1B C46 104.5(6) . . ?
O2A S1B C46 86.5(7) . . ?
S1A S1B O1B 18.1(4) . . ?
O3B S1B O1B 94.1(7) . . ?
O2B S1B O1B 84.5(5) . . ?
C46 S1B O1B 73.4(3) . . ?
O6B S2 O5B 123.0(6) . . ?
O4A S2 O6A 118.5(6) . . ?
O6B S2 O4B 116.7(5) . . ?
O5B S2 O4B 112.8(5) . . ?
O4A S2 O5A 110.8(5) . . ?
O6A S2 O5A 99.3(5) . . ?
O6B S2 C45 100.2(5) . . ?
O4A S2 C45 111.3(4) . . ?
O5B S2 C45 99.2(4) . . ?
O6A S2 C45 107.4(5) . . ?
O4B S2 C45 98.1(4) . . ?
O5A S2 C45 108.6(4) . . ?
C46 F3B F2B 49.8(9) . . ?
C46 F3B O3A 96.1(17) . . ?
F2B F3B O3A 113.1(19) . . ?
C46 F2B F3B 63.4(11) . . ?
S1B O1A S1A 26.9(4) . . ?
S1A O2A S1B 26.8(4) . . ?
O7A O3A S1B 57(3) . . ?
O7A O3A F3B 139(4) . . ?
S1B O3A F3B 95(2) . . ?
O7A O3A S1A 68(3) . . ?
S1B O3A S1A 11.6(7) . . ?
F3B O3A S1A 84.0(18) . . ?
O3A O7A S1B 76(3) . . ?
O3A O7A S1A 81(3) . . ?
S1B O7A S1A 6.7(7) . . ?
S1B O3B S1A 29.4(5) . . ?
S1A O1B S1B 9.0(2) . . ?
S1B O2B S1A 31.1(4) . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.129


_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
####################################################################### 
# 
# 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_ns224
_database_code_depnum_ccdc_archive 'CCDC 2085527'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H43 Au2 Cl F6 N2 O8 P2 S2'
_chemical_formula_weight         1475.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9143(6)
_cell_length_b                   14.7849(7)
_cell_length_c                   14.8938(6)
_cell_angle_alpha                99.471(2)
_cell_angle_beta                 100.0750(10)
_cell_angle_gamma                101.094(2)
_cell_volume                     2689.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.3909
_cell_measurement_theta_max      30.4116

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.710
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            41670
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16266
_reflns_number_gt                13216
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16266
_refine_ls_number_parameters     670
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.391(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 . ?

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 . . ?

_refine_diff_density_max         1.074
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.132


_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
####################################################################### 
# 
# 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_ns238
_database_code_depnum_ccdc_archive 'CCDC 2085529'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H42 Au2 F6 N2 O10 P2 S2'
_chemical_formula_weight         1488.87

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7418(10)
_cell_length_b                   14.3338(11)
_cell_length_c                   15.9801(13)
_cell_angle_alpha                75.497(2)
_cell_angle_beta                 82.103(2)
_cell_angle_gamma                67.250(2)
_cell_volume                     2807.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.4578
_cell_measurement_theta_max      27.6321

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.427
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            45120
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             12919
_reflns_number_gt                9744
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+95.3723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12919
_refine_ls_number_parameters     677
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4946(12) 0.6655(11) 0.4652(10) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.435907 0.654669 0.499040 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5642(11) 0.6856(11) 0.5026(11) 0.040(4) Uani 1 1 d . . . . .
H2 H 0.554944 0.689318 0.561910 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6499(11) 0.7009(11) 0.4525(11) 0.038(4) Uani 1 1 d . . . . .
C4 C 0.7315(17) 0.7244(15) 0.4910(17) 0.066(6) Uani 1 1 d . . . . .
C6 C 0.6617(12) 0.6964(12) 0.3674(11) 0.044(4) Uani 1 1 d . . . . .
H6 H 0.720693 0.705922 0.333041 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5883(11) 0.6783(10) 0.3325(10) 0.033(3) Uani 1 1 d . . . . .
C9 C 0.5991(12) 0.6727(11) 0.2397(10) 0.041(3) Uani 1 1 d . U . . .
C10 C 0.6862(16) 0.5996(13) 0.2081(12) 0.065(4) Uani 1 1 d . U . . .
H10 H 0.742893 0.555384 0.244324 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5261(12) 0.7315(11) 0.1056(10) 0.036(3) Uani 1 1 d . U . . .
H11 H 0.470701 0.779458 0.069524 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6097(14) 0.6587(12) 0.0708(11) 0.046(3) Uani 1 1 d . U . . .
H12 H 0.611139 0.655431 0.011927 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6900(16) 0.5916(13) 0.1225(12) 0.063(4) Uani 1 1 d D U . . .
C15 C 0.4108(12) 0.4259(10) 0.2366(8) 0.030(3) Uani 1 1 d . . . . .
C16 C 0.5157(14) 0.3876(11) 0.2593(10) 0.042(4) Uani 1 1 d . . . . .
H16 H 0.544561 0.431751 0.273677 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5776(18) 0.2847(14) 0.2606(12) 0.064(6) Uani 1 1 d . . . . .
H17 H 0.649467 0.258297 0.275279 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5346(18) 0.2201(14) 0.2405(11) 0.058(5) Uani 1 1 d . . . . .
H18 H 0.576080 0.148780 0.243890 0.070 Uiso 1 1 calc R U . . .
C19 C 0.435(2) 0.2585(14) 0.2164(14) 0.076(7) Uani 1 1 d . . . . .
H19 H 0.407727 0.214413 0.199917 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3698(16) 0.3615(13) 0.2147(12) 0.054(5) Uani 1 1 d . . . . .
H20 H 0.298511 0.386863 0.198711 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3164(11) 0.6377(11) 0.1332(9) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.3717(13) 0.5987(11) 0.0627(9) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.414270 0.527160 0.069771 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3647(13) 0.6646(13) -0.0191(10) 0.042(4) Uani 1 1 d . . . . .
H23 H 0.402816 0.638049 -0.067589 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3023(14) 0.7684(13) -0.0291(11) 0.047(4) Uani 1 1 d . . . . .
H24 H 0.298272 0.813262 -0.084559 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2464(13) 0.8073(12) 0.0401(11) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.203104 0.878689 0.032378 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2527(13) 0.7408(12) 0.1238(10) 0.041(4) Uani 1 1 d . . . . .
H26 H 0.213829 0.767198 0.172198 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2009(13) 0.5585(11) 0.2817(10) 0.039(4) Uani 1 1 d . . . . .
C28 C 0.1785(12) 0.5403(11) 0.3702(10) 0.037(3) Uani 1 1 d . . . . .
H28 H 0.229419 0.532723 0.408592 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0829(13) 0.5331(13) 0.4030(11) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.068487 0.520652 0.463802 0.056 Uiso 1 1 calc R U . . .
C30 C 0.0077(16) 0.5437(17) 0.3484(15) 0.068(6) Uani 1 1 d . . . . .
H30 H -0.058740 0.539796 0.370521 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0322(18) 0.560(2) 0.2619(16) 0.089(8) Uani 1 1 d . . . . .
H31 H -0.017517 0.564603 0.223646 0.107 Uiso 1 1 calc R U . . .
C32 C 0.1252(15) 0.5699(18) 0.2277(12) 0.065(6) Uani 1 1 d . . . . .
H32 H 0.137653 0.584809 0.166769 0.079 Uiso 1 1 calc R U . . .
C33 C 0.1200(14) 0.8423(13) 0.3376(11) 0.048(3) Uani 1 1 d . U . . .
H33 H 0.174886 0.797877 0.375488 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1244(13) 0.9344(13) 0.2862(10) 0.043(3) Uani 1 1 d . U . . .
C35 C 0.0404(14) 0.9989(15) 0.2337(12) 0.056(4) Uani 1 1 d . U . . .
H35 H 0.042092 1.062514 0.198721 0.067 Uiso 1 1 calc R U . . .
C36 C -0.0471(15) 0.9710(16) 0.2316(14) 0.064(4) Uani 1 1 d . U . . .
H36 H -0.103563 1.014857 0.194967 0.077 Uiso 1 1 calc R U . . .
C37 C -0.0493(15) 0.8808(15) 0.2826(13) 0.058(4) Uani 1 1 d . U . . .
H37 H -0.108810 0.862226 0.283717 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0345(14) 0.8163(14) 0.3327(12) 0.052(3) Uani 1 1 d . U . . .
H38 H 0.033707 0.751270 0.365174 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2144(12) 1.0923(12) 0.2227(10) 0.039(3) Uani 1 1 d . . . . .
C40 C 0.2637(15) 1.1076(14) 0.1428(13) 0.059(5) Uani 1 1 d . . . . .
H40 H 0.312296 1.049938 0.121093 0.071 Uiso 1 1 calc R U . . .
C41 C 0.243(2) 1.2078(18) 0.0931(17) 0.089(8) Uani 1 1 d . . . . .
H41 H 0.277435 1.217451 0.037750 0.106 Uiso 1 1 calc R U . . .
C42 C 0.174(2) 1.2914(17) 0.1223(16) 0.077(7) Uani 1 1 d . . . . .
H42 H 0.160976 1.359115 0.087858 0.092 Uiso 1 1 calc R U . . .
C43 C 0.124(2) 1.2789(15) 0.1992(16) 0.083(8) Uani 1 1 d . . . . .
H43 H 0.075147 1.337579 0.219691 0.099 Uiso 1 1 calc R U . . .
C44 C 0.142(2) 1.1787(15) 0.2504(14) 0.086(8) Uani 1 1 d . . . . .
H44 H 0.104498 1.170226 0.304469 0.103 Uiso 1 1 calc R U . . .
C45 C 0.2546(14) 0.9678(12) 0.3957(10) 0.043(4) Uani 1 1 d . . . . .
C46 C 0.1688(16) 0.9906(13) 0.4533(11) 0.054(5) Uani 1 1 d . . . . .
H46 H 0.101285 1.001573 0.435655 0.065 Uiso 1 1 calc R U . . .
C47 C 0.1786(19) 0.9980(16) 0.5358(13) 0.065(5) Uani 1 1 d . . . . .
H47 H 0.118582 1.013807 0.574665 0.079 Uiso 1 1 calc R U . . .
C48 C 0.275(2) 0.9824(16) 0.5608(13) 0.076(7) Uani 1 1 d . . . . .
H48 H 0.281793 0.986981 0.617762 0.092 Uiso 1 1 calc R U . . .
C49 C 0.363(2) 0.9599(17) 0.5053(16) 0.080(7) Uani 1 1 d . . . . .
H49 H 0.429603 0.950186 0.523648 0.096 Uiso 1 1 calc R U . . .
C50 C 0.3528(17) 0.9515(16) 0.4205(13) 0.067(6) Uani 1 1 d . . . . .
H50 H 0.412744 0.934898 0.381723 0.080 Uiso 1 1 calc R U . . .
C51 C 0.144(2) 0.711(2) 0.6212(17) 0.091(8) Uani 1 1 d . . . . .
C52 C 0.5942(14) 0.9926(13) 0.0958(11) 0.047(4) Uani 1 1 d . . . . .
Au1 Au 0.40621(4) 0.61610(4) 0.32294(3) 0.02923(14) Uani 1 1 d . . . . .
Au2 Au 0.38532(5) 0.84655(4) 0.23622(4) 0.03306(15) Uani 1 1 d . . . . .
F4 F 0.5361(12) 0.9420(10) 0.0801(7) 0.084(4) Uani 1 1 d . . . . .
F5 F 0.6656(11) 0.9934(9) 0.0303(7) 0.075(4) Uani 1 1 d . . . . .
F6 F 0.5274(9) 1.0897(8) 0.0903(7) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.5055(9) 0.6603(8) 0.3809(7) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.5207(9) 0.7368(8) 0.1886(8) 0.030(2) Uani 1 1 d . U . . .
O1 O 0.1951(11) 0.5341(10) 0.5819(10) 0.071(4) Uani 1 1 d . . . . .
O2 O 0.2604(10) 0.6588(10) 0.4874(8) 0.056(3) Uani 1 1 d . . . . .
O3 O 0.3332(9) 0.5716(10) 0.6276(8) 0.052(3) Uani 1 1 d . . . . .
O4 O 0.7062(12) 0.7367(13) 0.5694(11) 0.080(5) Uani 1 1 d . . . . .
O5 O 0.5632(11) 0.9480(11) 0.2584(8) 0.062(3) Uani 1 1 d . . . . .
O6 O 0.8139(11) 0.7240(11) 0.4531(11) 0.074(4) Uani 1 1 d . . . . .
O9 O 0.7118(10) 0.9979(9) 0.2013(8) 0.054(3) Uani 1 1 d . . . . .
O10 O 0.7148(12) 0.8315(9) 0.1905(9) 0.073(4) Uani 1 1 d . . . . .
P1 P 0.3297(3) 0.5583(3) 0.2429(2) 0.0281(7) Uani 1 1 d . . . . .
P2 P 0.2411(3) 0.9628(3) 0.2859(3) 0.0379(9) Uani 1 1 d . . . . .
S1 S 0.2431(3) 0.6081(3) 0.5749(3) 0.0354(8) Uani 1 1 d . . . . .
S2 S 0.6528(4) 0.9355(3) 0.1989(3) 0.0466(10) Uani 1 1 d . . . . .
C14B C 0.811(3) 0.521(3) 0.104(2) 0.053(9) Uiso 0.5 1 d . . P A 1
O2X O 0.790(2) 0.476(2) 0.049(2) 0.059(7) Uiso 0.5 1 d . . P A 1
O1X O 0.899(2) 0.505(2) 0.1292(17) 0.061(7) Uiso 0.5 1 d . . P A 1
C7A C 0.878(4) 0.397(4) 0.023(3) 0.085(14) Uiso 0.5 1 d . . P A 1
H7A1 H 0.936158 0.422305 0.004326 0.127 Uiso 0.5 1 calc R U P A 1
H7A2 H 0.859383 0.377279 -0.024914 0.127 Uiso 0.5 1 calc R U P A 1
H7A3 H 0.899511 0.337426 0.071667 0.127 Uiso 0.5 1 calc R U P A 1
C1X C 0.756(2) 0.5043(19) 0.0775(18) 0.031(6) Uiso 0.5 1 d D . P A 2
O7A O 0.8034(17) 0.4185(16) 0.1365(14) 0.042(5) Uiso 0.5 1 d . . P A 2
C7B C 0.884(3) 0.328(3) 0.111(3) 0.060(10) Uiso 0.5 1 d . . P A 2
H7B1 H 0.852037 0.279623 0.106041 0.090 Uiso 0.5 1 calc R U P A 2
H7B2 H 0.937746 0.294123 0.154830 0.090 Uiso 0.5 1 calc R U P A 2
H7B3 H 0.917525 0.349466 0.055172 0.090 Uiso 0.5 1 calc R U P A 2
O8B O 0.7781(17) 0.5094(16) -0.0004(15) 0.038(5) Uiso 0.5 1 d . . P A 2
C5A C 0.894(4) 0.724(3) 0.519(3) 0.032(10) Uiso 0.3 1 d . . P B 3
H5A1 H 0.871804 0.793734 0.530962 0.048 Uiso 0.3 1 calc R U P B 3
H5A2 H 0.966096 0.705178 0.492779 0.048 Uiso 0.3 1 calc R U P B 3
H5A3 H 0.893367 0.674296 0.573514 0.048 Uiso 0.3 1 calc R U P B 3
C5B C 0.784(3) 0.754(2) 0.604(2) 0.070(8) Uiso 0.7 1 d . . P C 4
H5B1 H 0.852951 0.700484 0.594897 0.105 Uiso 0.7 1 calc R U P C 4
H5B2 H 0.768467 0.752011 0.665514 0.105 Uiso 0.7 1 calc R U P C 4
H5B3 H 0.785732 0.822360 0.574048 0.105 Uiso 0.7 1 calc R U P C 4
F1A F 0.144(3) 0.684(3) 0.708(3) 0.093(11) Uiso 0.4 1 d . . P D 5
F2A F 0.209(3) 0.785(3) 0.607(3) 0.095(13) Uiso 0.4 1 d . . P D 5
F3A F 0.078(3) 0.783(3) 0.582(3) 0.094(12) Uiso 0.4 1 d . . P D 5
F1B F 0.099(2) 0.665(2) 0.6941(18) 0.097(8) Uiso 0.6 1 d . . P D 6
F2B F 0.174(2) 0.773(2) 0.642(2) 0.099(9) Uiso 0.6 1 d . . P D 6
F3B F 0.056(2) 0.750(2) 0.5708(17) 0.087(7) Uiso 0.6 1 d . . P D 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.35(2) . ?
C1 N1 1.352(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(19) . ?
C2 H2 0.9500 . ?
C3 C6 1.36(2) . ?
C3 C4 1.53(2) . ?
C4 O6 1.21(2) . ?
C4 O4 1.29(3) . ?
C6 C8 1.35(2) . ?
C6 H6 0.9500 . ?
C8 N1 1.358(17) . ?
C8 C9 1.49(2) . ?
C9 N2 1.33(2) . ?
C9 C10 1.38(2) . ?
C10 C13 1.39(3) . ?
C10 H10 0.9500 . ?
C11 N2 1.336(18) . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(3) . ?
C12 H12 0.9500 . ?
C13 C1X 1.515(18) . ?
C13 C14B 1.61(4) . ?
C15 C20 1.383(19) . ?
C15 C16 1.39(2) . ?
C15 P1 1.812(14) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.33(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.38(2) . ?
C21 C22 1.38(2) . ?
C21 P1 1.825(14) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.43(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.38(2) . ?
C27 C28 1.39(2) . ?
C27 P1 1.793(15) . ?
C28 C29 1.379(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.36(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.36(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.38(2) . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 P2 1.801(16) . ?
C35 C36 1.41(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.35(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.37(2) . ?
C39 C44 1.38(2) . ?
C39 P2 1.799(16) . ?
C40 C41 1.39(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.36(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.33(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.41(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.37(3) . ?
C45 C46 1.38(2) . ?
C45 P2 1.812(16) . ?
C46 C47 1.38(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.35(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.38(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.42(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 F3A 1.18(4) . ?
C51 F2B 1.24(4) . ?
C51 F1A 1.35(4) . ?
C51 F1B 1.38(4) . ?
C51 F3B 1.39(4) . ?
C51 F2A 1.59(5) . ?
C51 S1 1.81(3) . ?
C52 F6 1.327(19) . ?
C52 F5 1.333(18) . ?
C52 F4 1.349(17) . ?
C52 S2 1.793(19) . ?
Au1 N1 2.104(12) . ?
Au1 P1 2.235(3) . ?
Au1 Au2 3.1618(8) . ?
Au2 N2 2.113(11) . ?
Au2 P2 2.239(4) . ?
O1 S1 1.427(11) . ?
O2 S1 1.439(12) . ?
O3 S1 1.442(11) . ?
O4 C5B 1.39(3) . ?
O5 S2 1.430(13) . ?
O6 C5A 1.63(5) . ?
O9 S2 1.429(12) . ?
O10 S2 1.433(13) . ?
C14B O1X 1.25(4) . ?
C14B O2X 1.32(4) . ?
O2X C7A 1.40(5) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C1X O8B 1.23(4) . ?
C1X O7A 1.34(3) . ?
O7A C7B 1.45(4) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 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
C2 C1 N1 122.2(14) . . ?
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
C1 C2 C3 118.4(16) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C6 C3 C2 120.2(14) . . ?
C6 C3 C4 118.8(15) . . ?
C2 C3 C4 121.0(17) . . ?
O6 C4 O4 124(2) . . ?
O6 C4 C3 122(2) . . ?
O4 C4 C3 112.9(18) . . ?
C8 C6 C3 119.0(13) . . ?
C8 C6 H6 120.5 . . ?
C3 C6 H6 120.5 . . ?
C6 C8 N1 121.8(14) . . ?
C6 C8 C9 120.3(13) . . ?
N1 C8 C9 117.9(13) . . ?
N2 C9 C10 120.7(16) . . ?
N2 C9 C8 118.3(13) . . ?
C10 C9 C8 120.9(16) . . ?
C9 C10 C13 119.3(19) . . ?
C9 C10 H10 120.3 . . ?
C13 C10 H10 120.3 . . ?
N2 C11 C12 122.1(16) . . ?
N2 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 118.6(16) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C10 119.2(16) . . ?
C12 C13 C1X 108.2(19) . . ?
C10 C13 C1X 130.9(19) . . ?
C12 C13 C14B 134.0(19) . . ?
C10 C13 C14B 104(2) . . ?
C20 C15 C16 119.9(14) . . ?
C20 C15 P1 121.8(13) . . ?
C16 C15 P1 118.2(10) . . ?
C17 C16 C15 119.5(16) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.9(18) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.9(19) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C19 118.7(19) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C26 C21 C22 120.8(13) . . ?
C26 C21 P1 116.9(11) . . ?
C22 C21 P1 122.2(11) . . ?
C21 C22 C23 119.9(14) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.8(15) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.6(15) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.1(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 118.7(15) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C32 C27 C28 118.4(15) . . ?
C32 C27 P1 122.9(13) . . ?
C28 C27 P1 118.6(12) . . ?
C29 C28 C27 120.5(16) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.8(16) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 117.7(17) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C32 C31 C30 123(2) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 C27 120.0(18) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C38 C33 C34 118.9(16) . . ?
C38 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 118.7(16) . . ?
C33 C34 P2 118.7(13) . . ?
C35 C34 P2 122.5(13) . . ?
C34 C35 C36 121.0(17) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 118.9(18) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 119.9(18) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 122.4(17) . . ?
C33 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C40 C39 C44 117.7(17) . . ?
C40 C39 P2 119.8(13) . . ?
C44 C39 P2 122.4(14) . . ?
C39 C40 C41 120.1(19) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 121(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 120(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 121(2) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C50 C45 C46 119.8(16) . . ?
C50 C45 P2 118.6(14) . . ?
C46 C45 P2 121.6(14) . . ?
C47 C46 C45 122(2) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C46 119(2) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 121(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 119(2) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 119(2) . . ?
C45 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
F3A C51 F1A 124(4) . . ?
F2B C51 F1B 108(3) . . ?
F2B C51 F3B 118(3) . . ?
F1B C51 F3B 96(3) . . ?
F3A C51 F2A 86(3) . . ?
F1A C51 F2A 98(3) . . ?
F3A C51 S1 125(3) . . ?
F2B C51 S1 117(3) . . ?
F1A C51 S1 110(2) . . ?
F1B C51 S1 107.3(19) . . ?
F3B C51 S1 107(2) . . ?
F2A C51 S1 98(2) . . ?
F6 C52 F5 106.9(14) . . ?
F6 C52 F4 104.8(15) . . ?
F5 C52 F4 107.4(13) . . ?
F6 C52 S2 112.8(11) . . ?
F5 C52 S2 112.7(13) . . ?
F4 C52 S2 111.7(11) . . ?
N1 Au1 P1 168.2(3) . . ?
N1 Au1 Au2 69.4(3) . . ?
P1 Au1 Au2 110.12(9) . . ?
N2 Au2 P2 179.5(4) . . ?
N2 Au2 Au1 67.7(3) . . ?
P2 Au2 Au1 112.27(11) . . ?
C1 N1 C8 118.4(13) . . ?
C1 N1 Au1 123.2(9) . . ?
C8 N1 Au1 118.3(10) . . ?
C9 N2 C11 120.0(13) . . ?
C9 N2 Au2 121.3(10) . . ?
C11 N2 Au2 118.7(10) . . ?
C4 O4 C5B 111(2) . . ?
C4 O6 C5A 110(2) . . ?
C27 P1 C15 106.3(6) . . ?
C27 P1 C21 106.9(7) . . ?
C15 P1 C21 108.0(6) . . ?
C27 P1 Au1 115.5(5) . . ?
C15 P1 Au1 110.1(5) . . ?
C21 P1 Au1 109.7(5) . . ?
C39 P2 C34 106.9(8) . . ?
C39 P2 C45 106.0(7) . . ?
C34 P2 C45 107.1(8) . . ?
C39 P2 Au2 112.5(5) . . ?
C34 P2 Au2 112.3(5) . . ?
C45 P2 Au2 111.7(6) . . ?
O1 S1 O2 114.3(8) . . ?
O1 S1 O3 114.0(8) . . ?
O2 S1 O3 113.8(7) . . ?
O1 S1 C51 104.5(11) . . ?
O2 S1 C51 103.9(10) . . ?
O3 S1 C51 104.8(11) . . ?
O9 S2 O5 114.8(8) . . ?
O9 S2 O10 115.3(9) . . ?
O5 S2 O10 116.0(8) . . ?
O9 S2 C52 102.6(7) . . ?
O5 S2 C52 103.0(8) . . ?
O10 S2 C52 102.2(8) . . ?
O1X C14B O2X 127(4) . . ?
O1X C14B C13 137(3) . . ?
O2X C14B C13 96(3) . . ?
C14B O2X C7A 114(3) . . ?
O2X C7A H7A1 109.5 . . ?
O2X C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O2X C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
O8B C1X O7A 122(2) . . ?
O8B C1X C13 128(2) . . ?
O7A C1X C13 110(2) . . ?
C1X O7A C7B 121(2) . . ?
O7A C7B H7B1 109.5 . . ?
O7A C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O7A C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
O6 C5A H5A1 109.5 . . ?
O6 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
O6 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O4 C5B H5B1 109.5 . . ?
O4 C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
O4 C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?

_refine_diff_density_max         4.898
_refine_diff_density_min         -6.539
_refine_diff_density_rms         0.248



_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

####################################################################### 
# 
# 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_NS209
_database_code_depnum_ccdc_archive 'CCDC 2085526'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H54 Au2 F6 N2 O6 P2 S2'
_chemical_formula_weight         1485.00

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'
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'
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'

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

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

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

_cell_length_a                   13.399(3)
_cell_length_b                   20.709(4)
_cell_length_c                   20.441(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90
_cell_volume                     5672(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.4859
_cell_measurement_theta_max      30.4868

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.367
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            65621
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17312
_reflns_number_gt                13123
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+15.2597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17312
_refine_ls_number_parameters     691
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.45807(2) 0.65849(2) 0.36190(2) 0.01952(5) Uani 1 1 d . . . . .
O1 O 0.6129(3) 0.81802(18) 0.53400(16) 0.0308(8) Uani 1 1 d . . . . .
S1 S 0.54398(10) 0.80538(6) 0.48130(5) 0.0244(2) Uani 1 1 d . . . . .
F1 F 0.4862(3) 0.92557(14) 0.49702(15) 0.0390(8) Uani 1 1 d . . . . .
C1 C 0.2844(3) 0.7324(2) 0.4135(2) 0.0200(9) Uani 1 1 d . . . . .
H01P H 0.297715 0.707128 0.451366 0.024 Uiso 1 1 calc R U . . .
N1 N 0.3497(3) 0.73101(18) 0.36384(16) 0.0167(7) Uani 1 1 d . . . . .
P1 P 0.55720(9) 0.57225(6) 0.35234(6) 0.0201(2) Uani 1 1 d . . . . .
Au2 Au 0.25117(2) 0.69180(2) 0.18538(2) 0.02014(5) Uani 1 1 d . . . . .
O2 O 0.4903(3) 0.74486(17) 0.48671(17) 0.0315(8) Uani 1 1 d . . . . .
S2 S 0.18894(10) 0.84231(6) 0.08364(6) 0.0262(3) Uani 1 1 d . . . . .
F2 F 0.3953(3) 0.85635(16) 0.54748(17) 0.0471(9) Uani 1 1 d . . . . .
C2 C 0.1989(4) 0.7693(2) 0.4115(2) 0.0227(10) Uani 1 1 d . . . . .
H2 H 0.155561 0.769734 0.448049 0.027 Uiso 1 1 calc R U . . .
N2 N 0.3748(3) 0.75303(18) 0.19663(17) 0.0192(8) Uani 1 1 d . . . . .
P2 P 0.14537(9) 0.60915(6) 0.18430(6) 0.0194(2) Uani 1 1 d . . . . .
F4 F 0.0270(3) 0.81309(18) 0.01694(18) 0.0515(10) Uani 1 1 d . . . . .
O4 O 0.2033(3) 0.8699(2) 0.14749(17) 0.0444(10) Uani 1 1 d . . . . .
C4 C 0.2445(3) 0.8042(2) 0.3053(2) 0.0203(9) Uani 1 1 d . . . . .
H4 H 0.232201 0.828319 0.266516 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1752(3) 0.8060(2) 0.3562(2) 0.0222(9) Uani 1 1 d . . . . .
F3 F 0.3825(3) 0.86659(16) 0.44305(17) 0.0472(9) Uani 1 1 d . . . . .
O3 O 0.5804(3) 0.8200(2) 0.41756(17) 0.0427(10) Uani 1 1 d . . . . .
F6 F 0.0247(3) 0.90768(18) 0.0606(2) 0.0614(11) Uani 1 1 d . . . . .
O6 O 0.2276(3) 0.87924(19) 0.03037(17) 0.0358(9) Uani 1 1 d . . . . .
C6 C 0.0804(4) 0.8458(3) 0.3498(3) 0.0419(14) Uani 1 1 d . U . . .
C5 C 0.3309(3) 0.7676(2) 0.3106(2) 0.0156(8) Uani 1 1 d . . . . .
F5 F 0.0032(3) 0.8235(2) 0.1201(2) 0.0624(11) Uani 1 1 d . . . . .
O5 O 0.2076(3) 0.77407(19) 0.07845(18) 0.0384(9) Uani 1 1 d . . . . .
C7 C 0.0099(6) 0.8352(4) 0.4056(4) 0.082(3) Uani 1 1 d . U . . .
H02D H 0.040792 0.850611 0.446276 0.123 Uiso 1 1 calc R U . . .
H02E H -0.004910 0.789036 0.409479 0.123 Uiso 1 1 calc R U . . .
H02F H -0.052073 0.859062 0.397422 0.123 Uiso 1 1 calc R U . . .
C8 C 0.1102(6) 0.9168(3) 0.3443(5) 0.093(3) Uani 1 1 d . U . . .
H02A H 0.050157 0.943816 0.344231 0.140 Uiso 1 1 calc R U . . .
H02B H 0.146956 0.923652 0.303562 0.140 Uiso 1 1 calc R U . . .
H02C H 0.152767 0.928596 0.381621 0.140 Uiso 1 1 calc R U . . .
C29 C 0.1180(4) 0.4783(3) 0.3333(3) 0.0361(13) Uani 1 1 d . . . . .
H01Q H 0.104731 0.433506 0.338123 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1322(4) 0.5168(3) 0.3877(3) 0.0330(12) Uani 1 1 d . . . . .
H28 H 0.128440 0.498177 0.430078 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1518(4) 0.5818(3) 0.3814(2) 0.0340(13) Uani 1 1 d . . . . .
H01E H 0.162468 0.607709 0.419169 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1558(4) 0.6092(3) 0.3195(2) 0.0277(11) Uani 1 1 d . . . . .
H01D H 0.167819 0.654191 0.314792 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1421(3) 0.5703(2) 0.2636(2) 0.0222(10) Uani 1 1 d . . . . .
C24 C -0.0009(4) 0.6648(3) 0.1083(3) 0.0326(12) Uani 1 1 d . . . . .
H24 H 0.053114 0.686348 0.087758 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0974(4) 0.6733(3) 0.0846(3) 0.0381(14) Uani 1 1 d . . . . .
H23 H -0.109624 0.700317 0.047822 0.046 Uiso 1 1 calc R U . . .
C22 C -0.1754(4) 0.6421(3) 0.1151(3) 0.0388(14) Uani 1 1 d . . . . .
H01T H -0.241292 0.647557 0.098659 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0253(6) 0.8276(5) 0.2870(4) 0.077(3) Uani 1 1 d . U . . .
H02G H -0.034794 0.854222 0.282464 0.115 Uiso 1 1 calc R U . . .
H02H H 0.006234 0.781899 0.288762 0.115 Uiso 1 1 calc R U . . .
H02I H 0.068920 0.834802 0.249410 0.115 Uiso 1 1 calc R U . . .
C30 C 0.1234(4) 0.5057(3) 0.2716(2) 0.0295(11) Uani 1 1 d . . . . .
H30 H 0.114014 0.479170 0.234137 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1860(4) 0.5468(2) 0.1277(2) 0.0214(9) Uani 1 1 d . . . . .
C32 C 0.1244(4) 0.5218(3) 0.0796(3) 0.0328(12) Uani 1 1 d . . . . .
H32 H 0.057828 0.537030 0.075257 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1596(5) 0.4743(3) 0.0375(3) 0.0412(14) Uani 1 1 d . . . . .
H33 H 0.116701 0.457132 0.004709 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2566(4) 0.4520(3) 0.0430(3) 0.0350(13) Uani 1 1 d . . . . .
H01W H 0.280347 0.419781 0.013942 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3187(4) 0.4768(3) 0.0912(3) 0.0348(13) Uani 1 1 d . . . . .
H35 H 0.385239 0.461430 0.095540 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2832(4) 0.5244(3) 0.1332(2) 0.0288(11) Uani 1 1 d . . . . .
H36 H 0.326081 0.541708 0.165943 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5103(3) 0.5037(2) 0.3972(2) 0.0213(9) Uani 1 1 d . . . . .
C38 C 0.4071(4) 0.4950(2) 0.3993(2) 0.0280(11) Uani 1 1 d . . . . .
H01R H 0.364166 0.526052 0.379599 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3669(4) 0.4416(3) 0.4300(3) 0.0322(12) Uani 1 1 d . . . . .
H39 H 0.296586 0.436205 0.431628 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4290(4) 0.3961(2) 0.4582(2) 0.0275(11) Uani 1 1 d . . . . .
H01M H 0.401444 0.358811 0.478152 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5309(4) 0.4048(2) 0.4574(2) 0.0276(11) Uani 1 1 d . . . . .
H01N H 0.573299 0.373832 0.477751 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5723(4) 0.4586(2) 0.4271(2) 0.0257(10) Uani 1 1 d . . . . .
H01S H 0.642568 0.464533 0.426871 0.031 Uiso 1 1 calc R U . . .
C43 C 0.6863(4) 0.5860(2) 0.3748(2) 0.0226(10) Uani 1 1 d . . . . .
C44 C 0.7601(4) 0.5410(3) 0.3590(3) 0.0326(12) Uani 1 1 d . . . . .
H44 H 0.743163 0.502398 0.336404 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8588(4) 0.5535(3) 0.3766(3) 0.0415(14) Uani 1 1 d . . . . .
H45 H 0.909479 0.523096 0.366482 0.050 Uiso 1 1 calc R U . . .
C46 C 0.8830(4) 0.6102(4) 0.4090(3) 0.0498(17) Uani 1 1 d . . . . .
H01I H 0.950545 0.618570 0.420579 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8111(4) 0.6541(3) 0.4244(3) 0.0414(14) Uani 1 1 d . . . . .
H01V H 0.828619 0.692802 0.446703 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7123(4) 0.6424(3) 0.4076(2) 0.0302(11) Uani 1 1 d . . . . .
H48 H 0.662227 0.673032 0.418428 0.036 Uiso 1 1 calc R U . . .
C49 C 0.4467(4) 0.8659(2) 0.4930(2) 0.0289(11) Uani 1 1 d . . . . .
C50 C 0.0548(4) 0.8473(3) 0.0701(3) 0.0392(14) Uani 1 1 d . . . . .
C00S C 0.5629(3) 0.5458(2) 0.2675(2) 0.0210(9) Uani 1 1 d . . . . .
C10 C 0.4064(3) 0.7685(2) 0.25757(19) 0.0155(8) Uani 1 1 d . . . . .
C11 C 0.5035(3) 0.7874(2) 0.2702(2) 0.0185(9) Uani 1 1 d . . . . .
H11 H 0.522960 0.798530 0.313517 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5732(3) 0.7901(2) 0.2198(2) 0.0188(9) Uani 1 1 d . . . . .
C13 C 0.5376(4) 0.7766(2) 0.1571(2) 0.0234(10) Uani 1 1 d . . . . .
H01O H 0.581235 0.779830 0.120728 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4399(4) 0.7588(2) 0.1474(2) 0.0234(10) Uani 1 1 d . . . . .
H01J H 0.417464 0.750140 0.104124 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6812(4) 0.8075(2) 0.2345(2) 0.0252(10) Uani 1 1 d . . . . .
C16 C 0.7226(4) 0.7571(3) 0.2838(3) 0.0400(14) Uani 1 1 d . . . . .
H01A H 0.687542 0.761359 0.325477 0.060 Uiso 1 1 calc R U . . .
H01B H 0.794108 0.764555 0.290704 0.060 Uiso 1 1 calc R U . . .
H01C H 0.712281 0.713552 0.266243 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0169(3) 0.6254(2) 0.1613(2) 0.0212(9) Uani 1 1 d . . . . .
C17 C 0.7465(4) 0.8056(3) 0.1727(3) 0.0353(13) Uani 1 1 d . . . . .
H01F H 0.740280 0.763148 0.151860 0.053 Uiso 1 1 calc R U . . .
H01G H 0.816342 0.813188 0.184927 0.053 Uiso 1 1 calc R U . . .
H01H H 0.724319 0.839137 0.142136 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6857(4) 0.8742(3) 0.2651(3) 0.0418(14) Uani 1 1 d . . . . .
H01X H 0.658265 0.905987 0.234358 0.063 Uiso 1 1 calc R U . . .
H01Y H 0.755179 0.885153 0.275344 0.063 Uiso 1 1 calc R U . . .
H H 0.646407 0.874542 0.305402 0.063 Uiso 1 1 calc R U . . .
C01H C 0.5605(4) 0.5925(2) 0.2192(2) 0.0248(10) Uani 1 1 d . . . . .
H01K H 0.550890 0.636556 0.230469 0.030 Uiso 1 1 calc R U . . .
C01I C 0.5721(4) 0.5749(3) 0.1541(2) 0.0293(11) Uani 1 1 d . . . . .
H01L H 0.569616 0.607027 0.120998 0.035 Uiso 1 1 calc R U . . .
C01S C 0.5755(4) 0.4816(3) 0.2510(2) 0.0346(13) Uani 1 1 d . . . . .
H01U H 0.575522 0.449569 0.284275 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.5872(4) 0.5110(3) 0.1371(2) 0.0324(12) Uani 1 1 d . . . . .
H01 H 0.596871 0.499191 0.092633 0.039 Uiso 1 1 calc R U . . .
C01Z C 0.5880(5) 0.4638(3) 0.1865(3) 0.0387(14) Uani 1 1 d . . . . .
H1 H 0.597224 0.419677 0.175564 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0619(4) 0.5949(3) 0.1922(3) 0.0327(12) Uani 1 1 d . . . . .
H20 H -0.049936 0.568295 0.229230 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1597(4) 0.6035(3) 0.1685(3) 0.0397(14) Uani 1 1 d . . . . .
H01Z H -0.214213 0.582824 0.189248 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.089(4) . ?
Au1 P1 2.2349(13) . ?
O1 S1 1.439(3) . ?
S1 O3 1.427(4) . ?
S1 O2 1.449(4) . ?
S1 C49 1.825(6) . ?
F1 C49 1.347(6) . ?
C1 N1 1.345(5) . ?
C1 C2 1.377(6) . ?
C1 H01P 0.9500 . ?
N1 C5 1.348(5) . ?
P1 C37 1.805(5) . ?
P1 C43 1.809(5) . ?
P1 C00S 1.821(5) . ?
Au2 N2 2.098(4) . ?
Au2 P2 2.2224(12) . ?
S2 O6 1.430(4) . ?
S2 O4 1.436(4) . ?
S2 O5 1.439(4) . ?
S2 C50 1.820(6) . ?
F2 C49 1.327(6) . ?
C2 C3 1.397(6) . ?
C2 H2 0.9500 . ?
N2 C14 1.340(6) . ?
N2 C10 1.352(5) . ?
P2 C25 1.810(5) . ?
P2 C19 1.812(5) . ?
P2 C31 1.819(5) . ?
F4 C50 1.347(6) . ?
C4 C5 1.387(6) . ?
C4 C3 1.400(6) . ?
C4 H4 0.9500 . ?
C3 C6 1.519(7) . ?
F3 C49 1.331(6) . ?
F6 C50 1.327(7) . ?
C6 C7 1.502(9) . ?
C6 C9 1.524(9) . ?
C6 C8 1.528(10) . ?
C5 C10 1.488(6) . ?
F5 C50 1.332(7) . ?
C7 H02D 0.9800 . ?
C7 H02E 0.9800 . ?
C7 H02F 0.9800 . ?
C8 H02A 0.9800 . ?
C8 H02B 0.9800 . ?
C8 H02C 0.9800 . ?
C29 C28 1.380(8) . ?
C29 C30 1.385(7) . ?
C29 H01Q 0.9500 . ?
C28 C27 1.378(8) . ?
C28 H28 0.9500 . ?
C27 C26 1.389(7) . ?
C27 H01E 0.9500 . ?
C26 C25 1.409(6) . ?
C26 H01D 0.9500 . ?
C25 C30 1.372(7) . ?
C24 C19 1.377(7) . ?
C24 C23 1.389(7) . ?
C24 H24 0.9500 . ?
C23 C22 1.380(8) . ?
C23 H23 0.9500 . ?
C22 C21 1.367(8) . ?
C22 H01T 0.9500 . ?
C9 H02G 0.9800 . ?
C9 H02H 0.9800 . ?
C9 H02I 0.9800 . ?
C30 H30 0.9500 . ?
C31 C32 1.380(7) . ?
C31 C36 1.387(7) . ?
C32 C33 1.390(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(8) . ?
C34 H01W 0.9500 . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.388(6) . ?
C37 C38 1.396(7) . ?
C38 C39 1.382(7) . ?
C38 H01R 0.9500 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(7) . ?
C40 H01M 0.9500 . ?
C41 C42 1.393(7) . ?
C41 H01N 0.9500 . ?
C42 H01S 0.9500 . ?
C43 C48 1.390(7) . ?
C43 C44 1.398(7) . ?
C44 C45 1.392(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(9) . ?
C46 H01I 0.9500 . ?
C47 C48 1.387(7) . ?
C47 H01V 0.9500 . ?
C48 H48 0.9500 . ?
C00S C01S 1.381(7) . ?
C00S C01H 1.383(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(6) . ?
C12 C15 1.520(6) . ?
C13 C14 1.374(6) . ?
C13 H01O 0.9500 . ?
C14 H01J 0.9500 . ?
C15 C18 1.517(8) . ?
C15 C17 1.541(6) . ?
C15 C16 1.550(7) . ?
C16 H01A 0.9800 . ?
C16 H01B 0.9800 . ?
C16 H01C 0.9800 . ?
C19 C20 1.386(7) . ?
C17 H01F 0.9800 . ?
C17 H01G 0.9800 . ?
C17 H01H 0.9800 . ?
C18 H01X 0.9800 . ?
C18 H01Y 0.9800 . ?
C18 H 0.9800 . ?
C01H C01I 1.389(6) . ?
C01H H01K 0.9500 . ?
C01I C01Y 1.383(7) . ?
C01I H01L 0.9500 . ?
C01S C01Z 1.380(7) . ?
C01S H01U 0.9500 . ?
C01Y C01Z 1.406(7) . ?
C01Y H01 0.9500 . ?
C01Z H1 0.9500 . ?
C20 C21 1.405(7) . ?
C20 H20 0.9500 . ?
C21 H01Z 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
N1 Au1 P1 171.66(10) . . ?
O3 S1 O1 115.0(2) . . ?
O3 S1 O2 115.2(2) . . ?
O1 S1 O2 114.6(2) . . ?
O3 S1 C49 102.9(2) . . ?
O1 S1 C49 103.5(2) . . ?
O2 S1 C49 103.2(2) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H01P 118.9 . . ?
C2 C1 H01P 118.9 . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Au1 119.0(3) . . ?
C5 N1 Au1 121.0(3) . . ?
C37 P1 C43 109.3(2) . . ?
C37 P1 C00S 105.3(2) . . ?
C43 P1 C00S 104.1(2) . . ?
C37 P1 Au1 112.02(16) . . ?
C43 P1 Au1 114.84(17) . . ?
C00S P1 Au1 110.62(16) . . ?
N2 Au2 P2 165.90(11) . . ?
O6 S2 O4 115.6(2) . . ?
O6 S2 O5 113.9(2) . . ?
O4 S2 O5 115.8(2) . . ?
O6 S2 C50 102.4(3) . . ?
O4 S2 C50 104.0(3) . . ?
O5 S2 C50 102.5(3) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C14 N2 C10 118.0(4) . . ?
C14 N2 Au2 119.2(3) . . ?
C10 N2 Au2 119.1(3) . . ?
C25 P2 C19 106.6(2) . . ?
C25 P2 C31 105.3(2) . . ?
C19 P2 C31 104.7(2) . . ?
C25 P2 Au2 110.63(16) . . ?
C19 P2 Au2 117.67(16) . . ?
C31 P2 Au2 111.06(16) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 116.0(4) . . ?
C2 C3 C6 123.5(4) . . ?
C4 C3 C6 120.6(4) . . ?
C7 C6 C3 112.6(5) . . ?
C7 C6 C9 107.4(6) . . ?
C3 C6 C9 109.8(5) . . ?
C7 C6 C8 111.2(7) . . ?
C3 C6 C8 108.1(5) . . ?
C9 C6 C8 107.6(6) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C10 118.1(4) . . ?
C4 C5 C10 120.4(4) . . ?
C6 C7 H02D 109.5 . . ?
C6 C7 H02E 109.5 . . ?
H02D C7 H02E 109.5 . . ?
C6 C7 H02F 109.5 . . ?
H02D C7 H02F 109.5 . . ?
H02E C7 H02F 109.5 . . ?
C6 C8 H02A 109.5 . . ?
C6 C8 H02B 109.5 . . ?
H02A C8 H02B 109.5 . . ?
C6 C8 H02C 109.5 . . ?
H02A C8 H02C 109.5 . . ?
H02B C8 H02C 109.5 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H01Q 120.3 . . ?
C30 C29 H01Q 120.3 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H01E 120.2 . . ?
C26 C27 H01E 120.2 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H01D 120.0 . . ?
C25 C26 H01D 120.0 . . ?
C30 C25 C26 119.0(4) . . ?
C30 C25 P2 123.1(4) . . ?
C26 C25 P2 117.9(4) . . ?
C19 C24 C23 120.4(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H01T 119.3 . . ?
C23 C22 H01T 119.3 . . ?
C6 C9 H02G 109.5 . . ?
C6 C9 H02H 109.5 . . ?
H02G C9 H02H 109.5 . . ?
C6 C9 H02I 109.5 . . ?
H02G C9 H02I 109.5 . . ?
H02H C9 H02I 109.5 . . ?
C25 C30 C29 121.2(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 P2 122.7(4) . . ?
C36 C31 P2 118.1(4) . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H01W 120.2 . . ?
C35 C34 H01W 120.2 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.7(5) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C37 C38 119.4(4) . . ?
C42 C37 P1 122.9(4) . . ?
C38 C37 P1 117.7(4) . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H01R 119.8 . . ?
C37 C38 H01R 119.8 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H01M 119.9 . . ?
C39 C40 H01M 119.9 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H01N 119.8 . . ?
C42 C41 H01N 119.8 . . ?
C37 C42 C41 119.7(5) . . ?
C37 C42 H01S 120.1 . . ?
C41 C42 H01S 120.1 . . ?
C48 C43 C44 119.8(5) . . ?
C48 C43 P1 119.4(4) . . ?
C44 C43 P1 120.9(4) . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.8(6) . . ?
C47 C46 H01I 119.6 . . ?
C45 C46 H01I 119.6 . . ?
C46 C47 C48 120.0(6) . . ?
C46 C47 H01V 120.0 . . ?
C48 C47 H01V 120.0 . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
F2 C49 F3 108.0(4) . . ?
F2 C49 F1 106.9(4) . . ?
F3 C49 F1 106.8(4) . . ?
F2 C49 S1 112.5(3) . . ?
F3 C49 S1 111.4(4) . . ?
F1 C49 S1 110.9(4) . . ?
F6 C50 F5 107.6(5) . . ?
F6 C50 F4 107.2(5) . . ?
F5 C50 F4 106.4(5) . . ?
F6 C50 S2 112.0(4) . . ?
F5 C50 S2 112.2(4) . . ?
F4 C50 S2 111.1(4) . . ?
C01S C00S C01H 120.1(4) . . ?
C01S C00S P1 121.8(4) . . ?
C01H C00S P1 117.9(4) . . ?
N2 C10 C11 121.9(4) . . ?
N2 C10 C5 117.3(4) . . ?
C11 C10 C5 120.8(4) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 116.4(4) . . ?
C13 C12 C15 123.3(4) . . ?
C11 C12 C15 120.3(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H01O 119.8 . . ?
C12 C13 H01O 119.8 . . ?
N2 C14 C13 122.7(4) . . ?
N2 C14 H01J 118.6 . . ?
C13 C14 H01J 118.6 . . ?
C18 C15 C12 109.4(4) . . ?
C18 C15 C17 109.9(4) . . ?
C12 C15 C17 112.1(4) . . ?
C18 C15 C16 109.4(5) . . ?
C12 C15 C16 107.8(4) . . ?
C17 C15 C16 108.2(4) . . ?
C15 C16 H01A 109.5 . . ?
C15 C16 H01B 109.5 . . ?
H01A C16 H01B 109.5 . . ?
C15 C16 H01C 109.5 . . ?
H01A C16 H01C 109.5 . . ?
H01B C16 H01C 109.5 . . ?
C24 C19 C20 119.9(5) . . ?
C24 C19 P2 118.3(4) . . ?
C20 C19 P2 121.6(4) . . ?
C15 C17 H01F 109.5 . . ?
C15 C17 H01G 109.5 . . ?
H01F C17 H01G 109.5 . . ?
C15 C17 H01H 109.5 . . ?
H01F C17 H01H 109.5 . . ?
H01G C17 H01H 109.5 . . ?
C15 C18 H01X 109.5 . . ?
C15 C18 H01Y 109.5 . . ?
H01X C18 H01Y 109.5 . . ?
C15 C18 H 109.5 . . ?
H01X C18 H 109.5 . . ?
H01Y C18 H 109.5 . . ?
C00S C01H C01I 119.9(5) . . ?
C00S C01H H01K 120.1 . . ?
C01I C01H H01K 120.1 . . ?
C01Y C01I C01H 120.7(5) . . ?
C01Y C01I H01L 119.7 . . ?
C01H C01I H01L 119.7 . . ?
C01Z C01S C00S 120.3(5) . . ?
C01Z C01S H01U 119.8 . . ?
C00S C01S H01U 119.8 . . ?
C01I C01Y C01Z 118.9(5) . . ?
C01I C01Y H01 120.6 . . ?
C01Z C01Y H01 120.6 . . ?
C01S C01Z C01Y 120.1(5) . . ?
C01S C01Z H1 119.9 . . ?
C01Y C01Z H1 119.9 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H01Z 120.4 . . ?
C20 C21 H01Z 120.4 . . ?

_refine_diff_density_max         2.292
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.168


_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
