# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_ya_7
_database_code_depnum_ccdc_archive 'CCDC 2258371'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_ya_7                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         11 Report
RESPONSE: Disordering of organic groups with small occupancies
;
# Added during the CSD deposition process: Thursday 24 August 2023 09:24 AM
# end Validation Reply Form

#complex composition [(dpp-bian)Au(PPh3)](SO3CF3)

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H55 Au N2 P'
_chemical_formula_weight         959.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'

_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                   18.2699(6)
_cell_length_b                   23.0750(8)
_cell_length_c                   23.4952(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.2490(10)
_cell_angle_gamma                90
_cell_volume                     9897.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.2443
_cell_measurement_theta_max      27.8183

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             3896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    3.040
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            118167
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         28.296
_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             24559
_reflns_number_gt                18293
_reflns_threshold_expression     'I > 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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (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)+(0.0286P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24559
_refine_ls_number_parameters     989
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.003
_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 0.53127(2) 0.42479(2) 0.28790(2) 0.02720(4) Uani 1 1 d . . . . .
P1 P 0.50580(5) 0.37622(4) 0.36697(4) 0.02667(18) Uani 1 1 d . . . . .
N1 N 0.57747(14) 0.46987(11) 0.21968(11) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.42386(14) 0.46800(11) 0.21784(11) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.53977(17) 0.48972(13) 0.17699(13) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.56130(18) 0.51956(14) 0.12461(13) 0.0290(7) Uani 1 1 d . . . . .
C01F C 0.52397(18) 0.29943(14) 0.36172(15) 0.0327(8) Uani 1 1 d . . . . .
C3 C 0.62697(19) 0.53519(15) 0.10219(14) 0.0356(8) Uani 1 1 d . . . . .
H3A H 0.672082 0.526002 0.121590 0.043 Uiso 1 1 calc R U . . .
C02E C 0.5554(2) 0.27760(17) 0.31475(19) 0.0531(11) Uani 1 1 d . . . . .
H02A H 0.569510 0.302961 0.285268 0.064 Uiso 1 1 calc R U . . .
C02H C 0.5456(2) 0.18155(18) 0.3511(2) 0.0636(13) Uani 1 1 d . . . . .
H02B H 0.552682 0.140979 0.347207 0.076 Uiso 1 1 calc R U . . .
C02Q C 0.5023(2) 0.26186(16) 0.40424(19) 0.0529(11) Uani 1 1 d . . . . .
H02C H 0.479916 0.276523 0.437097 0.063 Uiso 1 1 calc R U . . .
C02Z C 0.5137(2) 0.20313(18) 0.3982(2) 0.0666(14) Uani 1 1 d . . . . .
H02D H 0.499099 0.177362 0.427178 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6258(2) 0.56508(15) 0.04987(15) 0.0384(9) Uani 1 1 d . . . . .
H4A H 0.671072 0.575712 0.034213 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5618(2) 0.57941(14) 0.02067(14) 0.0374(9) Uani 1 1 d . . . . .
H5A H 0.563577 0.599823 -0.014368 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4935(2) 0.56410(13) 0.04222(14) 0.0321(8) Uani 1 1 d . . . . .
C7 C 0.4232(2) 0.57773(15) 0.01846(15) 0.0392(9) Uani 1 1 d . . . . .
H7A H 0.419041 0.598285 -0.016543 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3611(2) 0.56164(15) 0.04532(15) 0.0384(9) Uani 1 1 d . . . . .
H8A H 0.314721 0.571643 0.028467 0.046 Uiso 1 1 calc R U . . .
C9 C 0.36388(19) 0.53050(14) 0.09756(14) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.320156 0.519347 0.115219 0.039 Uiso 1 1 calc R U . . .
C10 C 0.43114(18) 0.51695(14) 0.12183(14) 0.0293(7) Uani 1 1 d . . . . .
C11 C 0.49534(18) 0.53358(13) 0.09421(13) 0.0271(7) Uani 1 1 d . . . . .
C12 C 0.45604(17) 0.48804(13) 0.17576(13) 0.0266(7) Uani 1 1 d . . . . .
C13 C 0.3451(2) 0.36813(16) 0.17557(17) 0.0485(10) Uani 1 1 d . . . . .
H13A H 0.398903 0.373420 0.183251 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7102(3) 0.3297(2) 0.21862(19) 0.0678(13) Uani 1 1 d . . . . .
H14A H 0.692588 0.292888 0.202486 0.102 Uiso 1 1 calc R U . . .
H14B H 0.763788 0.330916 0.218219 0.102 Uiso 1 1 calc R U . . .
H14C H 0.694655 0.333233 0.257928 0.102 Uiso 1 1 calc R U . . .
C15 C 0.3230(3) 0.31159(19) 0.2035(2) 0.0841(17) Uani 1 1 d . . . . .
H15A H 0.349249 0.279301 0.186463 0.126 Uiso 1 1 calc R U . . .
H15B H 0.335341 0.313302 0.244413 0.126 Uiso 1 1 calc R U . . .
H15C H 0.270096 0.305752 0.197540 0.126 Uiso 1 1 calc R U . . .
C16 C 0.30678(19) 0.42011(15) 0.19959(15) 0.0360(8) Uani 1 1 d . . . . .
C17 C 0.34532(17) 0.46890(14) 0.21961(13) 0.0287(7) Uani 1 1 d . . . . .
C18 C 0.31152(18) 0.51650(14) 0.24468(14) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.23553(19) 0.51566(17) 0.24533(15) 0.0419(9) Uani 1 1 d . . . . .
H19A H 0.210438 0.547680 0.260884 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1956(2) 0.4689(2) 0.22369(16) 0.0485(11) Uani 1 1 d . . . . .
H20A H 0.143649 0.469570 0.224193 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2304(2) 0.42169(18) 0.20154(16) 0.0443(10) Uani 1 1 d . . . . .
H21A H 0.202285 0.389795 0.187411 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3977(2) 0.54434(17) 0.32564(16) 0.0526(11) Uani 1 1 d . . . . .
H22A H 0.426672 0.510047 0.316636 0.079 Uiso 1 1 calc R U . . .
H22B H 0.430283 0.574980 0.340509 0.079 Uiso 1 1 calc R U . . .
H22C H 0.362348 0.534262 0.354370 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3568(2) 0.56569(14) 0.27188(15) 0.0362(8) Uani 1 1 d . . . . .
H23A H 0.394162 0.577653 0.244173 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3119(2) 0.61880(18) 0.2856(2) 0.0634(13) Uani 1 1 d . . . . .
H24A H 0.285646 0.632432 0.250993 0.095 Uiso 1 1 calc R U . . .
H24B H 0.276468 0.608768 0.314341 0.095 Uiso 1 1 calc R U . . .
H24C H 0.344402 0.649487 0.300479 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3318(3) 0.36511(18) 0.11141(18) 0.0641(13) Uani 1 1 d . . . . .
H25A H 0.356966 0.331186 0.096456 0.096 Uiso 1 1 calc R U . . .
H25B H 0.279094 0.361860 0.102489 0.096 Uiso 1 1 calc R U . . .
H25C H 0.350708 0.400320 0.093888 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6781(2) 0.38013(18) 0.18296(18) 0.0501(10) Uani 1 1 d . . . . .
H26A H 0.623623 0.378676 0.185238 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6965(3) 0.3733(2) 0.12023(18) 0.0699(14) Uani 1 1 d . . . . .
H27A H 0.679385 0.335398 0.106326 0.105 Uiso 1 1 calc R U . . .
H27B H 0.672331 0.403994 0.097698 0.105 Uiso 1 1 calc R U . . .
H27C H 0.749675 0.376012 0.116567 0.105 Uiso 1 1 calc R U . . .
C28 C 0.6312(3) 0.6353(2) 0.2420(2) 0.0810(16) Uani 1 1 d . U . . .
H28A H 0.596841 0.662315 0.258984 0.122 Uiso 1 1 calc R U . . .
H28B H 0.681044 0.650676 0.246448 0.122 Uiso 1 1 calc R U . . .
H28C H 0.618144 0.630440 0.201450 0.122 Uiso 1 1 calc R U . . .
C29 C 0.6271(2) 0.57664(16) 0.27201(17) 0.0450(10) Uani 1 1 d . U . . .
H29A H 0.576217 0.561487 0.265559 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6411(3) 0.5829(2) 0.33637(19) 0.0747(15) Uani 1 1 d . U . . .
H30A H 0.607150 0.611456 0.351291 0.112 Uiso 1 1 calc R U . . .
H30B H 0.633526 0.545374 0.354823 0.112 Uiso 1 1 calc R U . . .
H30C H 0.691623 0.595752 0.344199 0.112 Uiso 1 1 calc R U . . .
C31 C 0.70347(19) 0.43755(16) 0.20595(14) 0.0367(8) Uani 1 1 d . . . . .
C32 C 0.65566(17) 0.47972(15) 0.22396(14) 0.0314(8) Uani 1 1 d . . . . .
C033 C 0.5671(3) 0.21818(19) 0.3097(2) 0.0708(14) Uani 1 1 d . . . . .
H03A H 0.590160 0.203257 0.277303 0.085 Uiso 1 1 calc R U . . .
C33 C 0.67915(18) 0.53251(16) 0.24775(15) 0.0351(8) Uani 1 1 d . . . . .
C34 C 0.7547(2) 0.54279(19) 0.25017(16) 0.0476(10) Uani 1 1 d . . . . .
H34A H 0.772788 0.578418 0.265331 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8036(2) 0.5022(2) 0.23097(17) 0.0500(11) Uani 1 1 d . . . . .
H35A H 0.854570 0.510389 0.232416 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7787(2) 0.44996(19) 0.20978(16) 0.0457(10) Uani 1 1 d . . . . .
H36A H 0.812765 0.421936 0.197589 0.055 Uiso 1 1 calc R U . . .
C37 C 0.41138(18) 0.38085(13) 0.38772(14) 0.0291(7) Uani 1 1 d . . . . .
C38 C 0.35631(19) 0.38658(16) 0.34556(16) 0.0407(9) Uani 1 1 d . . . . .
H38A H 0.368691 0.390395 0.306843 0.049 Uiso 1 1 calc R U . . .
C39 C 0.2839(2) 0.3867(2) 0.35969(19) 0.0593(12) Uani 1 1 d . . . . .
H39A H 0.246526 0.390767 0.330726 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2656(2) 0.38111(18) 0.41557(19) 0.0537(11) Uani 1 1 d . . . . .
H40A H 0.215574 0.380867 0.425127 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3191(2) 0.37586(16) 0.45728(17) 0.0446(10) Uani 1 1 d . . . . .
H41A H 0.306015 0.372326 0.495862 0.053 Uiso 1 1 calc R U . . .
C42 C 0.3925(2) 0.37561(14) 0.44407(15) 0.0354(8) Uani 1 1 d . . . . .
H42A H 0.429439 0.371888 0.473405 0.043 Uiso 1 1 calc R U . . .
C43 C 0.55839(18) 0.40595(16) 0.42720(14) 0.0328(8) Uani 1 1 d . . . . .
C44 C 0.5982(2) 0.3731(2) 0.46629(17) 0.0568(12) Uani 1 1 d . . . . .
H44A H 0.599615 0.332038 0.463206 0.068 Uiso 1 1 calc R U . . .
C45 C 0.6370(3) 0.4022(3) 0.5114(2) 0.0786(16) Uani 1 1 d . . . . .
H45A H 0.664244 0.380360 0.539131 0.094 Uiso 1 1 calc R U . . .
C46 C 0.6355(3) 0.4609(3) 0.5152(2) 0.0782(17) Uani 1 1 d . . . . .
H46A H 0.662837 0.479795 0.545060 0.094 Uiso 1 1 calc R U . . .
C47 C 0.5953(3) 0.4928(2) 0.4769(2) 0.0655(14) Uani 1 1 d . . . . .
H47A H 0.593933 0.533770 0.480249 0.079 Uiso 1 1 calc R U . . .
C48 C 0.5567(2) 0.46573(17) 0.43311(17) 0.0476(10) Uani 1 1 d . . . . .
H48A H 0.528471 0.488307 0.406532 0.057 Uiso 1 1 calc R U . . .
Au2 Au 0.02565(2) 0.29328(2) 0.42445(2) 0.02910(4) Uani 1 1 d . . . . .
P2 P -0.00405(5) 0.37383(4) 0.37631(4) 0.02843(19) Uani 1 1 d . . . . .
N3 N 0.07765(14) 0.22359(11) 0.46795(11) 0.0254(6) Uani 1 1 d . . . . .
N4 N -0.07537(14) 0.22190(11) 0.46967(12) 0.0309(6) Uani 1 1 d . . . . .
C49 C -0.09699(18) 0.39824(15) 0.38571(14) 0.0307(8) Uani 1 1 d . . . . .
C50 C -0.1489(2) 0.3583(2) 0.3996(2) 0.0605(8) Uani 1 1 d . U . . .
H50A H -0.134947 0.319273 0.406964 0.073 Uiso 1 1 calc R U . . .
C51 C -0.2218(2) 0.37470(19) 0.4030(2) 0.0612(7) Uani 1 1 d . U . . .
H51A H -0.257422 0.346791 0.412846 0.073 Uiso 1 1 calc R U . . .
C52 C -0.2427(2) 0.43048(18) 0.3923(2) 0.0590(7) Uani 1 1 d . U . . .
H52A H -0.292710 0.441277 0.394526 0.071 Uiso 1 1 calc R U . . .
C53 C -0.1916(2) 0.47097(19) 0.37835(19) 0.0571(8) Uani 1 1 d . U . . .
H53A H -0.206003 0.509901 0.370993 0.069 Uiso 1 1 calc R U . . .
C54 C -0.1184(2) 0.45484(17) 0.37497(15) 0.0436(9) Uani 1 1 d . . . . .
H54A H -0.082978 0.482892 0.365234 0.052 Uiso 1 1 calc R U . . .
C56 C -0.03937(17) 0.17860(14) 0.48913(13) 0.0265(7) Uani 1 1 d . . . . .
C57 C 0.04412(17) 0.18031(14) 0.48863(13) 0.0272(7) Uani 1 1 d . . . . .
C58 C 0.07079(18) 0.12737(14) 0.51775(14) 0.0298(7) Uani 1 1 d . . . . .
C59 C 0.13870(19) 0.10542(15) 0.53297(14) 0.0331(8) Uani 1 1 d . . . . .
H59A H 0.182018 0.125145 0.523037 0.040 Uiso 1 1 calc R U . . .
C60 C 0.1426(2) 0.05280(15) 0.56376(15) 0.0391(9) Uani 1 1 d . . . . .
H60A H 0.189452 0.037592 0.574413 0.047 Uiso 1 1 calc R U . . .
C61 C 0.0817(2) 0.02283(15) 0.57889(14) 0.0403(9) Uani 1 1 d . . . . .
H61A H 0.087092 -0.012244 0.599808 0.048 Uiso 1 1 calc R U . . .
C62 C 0.0107(2) 0.04373(14) 0.56357(14) 0.0344(8) Uani 1 1 d . . . . .
C63 C -0.0572(2) 0.01871(15) 0.57695(15) 0.0389(9) Uani 1 1 d . . . . .
H63A H -0.058114 -0.016961 0.597111 0.047 Uiso 1 1 calc R U . . .
C64 C -0.1215(2) 0.04547(16) 0.56110(15) 0.0416(9) Uani 1 1 d . . . . .
H64A H -0.166312 0.027690 0.570533 0.050 Uiso 1 1 calc R U . . .
C65 C -0.1239(2) 0.09916(15) 0.53088(14) 0.0350(8) Uani 1 1 d . . . . .
H65A H -0.169280 0.117191 0.520691 0.042 Uiso 1 1 calc R U . . .
C66 C -0.05909(18) 0.12377(14) 0.51709(14) 0.0297(7) Uani 1 1 d . . . . .
C67 C 0.00789(19) 0.09637(14) 0.53308(13) 0.0291(7) Uani 1 1 d . . . . .
C71 C 0.18749(18) 0.25297(14) 0.52283(14) 0.0322(8) Uani 1 1 d . . . . .
C72 C 0.26407(19) 0.25308(16) 0.52831(17) 0.0418(9) Uani 1 1 d . . . . .
H72A H 0.287218 0.269675 0.561358 0.050 Uiso 1 1 calc R U . . .
C73 C 0.3064(2) 0.22990(17) 0.4873(2) 0.0494(11) Uani 1 1 d . . . . .
H73A H 0.358192 0.229266 0.492901 0.059 Uiso 1 1 calc R U . . .
C74 C 0.2748(2) 0.20771(16) 0.43857(19) 0.0489(11) Uani 1 1 d . . . . .
H74A H 0.305210 0.192986 0.410032 0.059 Uiso 1 1 calc R U . . .
C75 C 0.1983(2) 0.20607(15) 0.42947(16) 0.0381(9) Uani 1 1 d . . . . .
C76 C 0.15677(17) 0.22740(13) 0.47358(14) 0.0280(7) Uani 1 1 d . . . . .
C83 C -0.15325(18) 0.22362(14) 0.47449(16) 0.0339(8) Uani 1 1 d . . . . .
C84 C -0.18127(19) 0.24713(15) 0.52398(17) 0.0396(9) Uani 1 1 d . . . . .
C85 C -0.2571(2) 0.24934(17) 0.52805(19) 0.0499(11) Uani 1 1 d . . . . .
H85A H -0.277607 0.264598 0.561442 0.060 Uiso 1 1 calc R U . . .
C86 C -0.3032(2) 0.22942(18) 0.4837(2) 0.0575(12) Uani 1 1 d . . . . .
H86A H -0.354816 0.230597 0.487062 0.069 Uiso 1 1 calc R U . . .
C87 C -0.2740(2) 0.20816(18) 0.4352(2) 0.0557(12) Uani 1 1 d . . . . .
H87A H -0.306052 0.195291 0.404963 0.067 Uiso 1 1 calc R U . . .
C88 C -0.1982(2) 0.20481(16) 0.42878(17) 0.0434(10) Uani 1 1 d . . . . .
C89 C -0.1913(3) 0.2148(2) 0.3218(2) 0.0813(17) Uani 1 1 d . . . . .
H89A H -0.169920 0.197205 0.288353 0.122 Uiso 1 1 calc R U . . .
H89B H -0.244842 0.214297 0.317190 0.122 Uiso 1 1 calc R U . . .
H89C H -0.174321 0.254972 0.325755 0.122 Uiso 1 1 calc R U . . .
C90 C -0.1675(2) 0.1803(2) 0.37548(19) 0.0584(12) Uani 1 1 d . . . . .
H90A H -0.112817 0.181978 0.379619 0.070 Uiso 1 1 calc R U . . .
C91 C -0.1900(3) 0.11636(19) 0.3681(2) 0.0759(15) Uani 1 1 d . . . . .
H91A H -0.169555 0.100967 0.333188 0.114 Uiso 1 1 calc R U . . .
H91B H -0.171128 0.093918 0.400889 0.114 Uiso 1 1 calc R U . . .
H91C H -0.243497 0.113485 0.365391 0.114 Uiso 1 1 calc R U . . .
C92 C 0.0032(2) 0.36563(15) 0.30054(15) 0.0397(9) Uani 1 1 d . . . . .
C70A C 0.1410(2) 0.28215(16) 0.56653(16) 0.0398(9) Uiso 0.5 1 d . . P A 1
H70A H 0.090169 0.265962 0.563766 0.048 Uiso 0.5 1 calc R U P A 1
C68A C 0.1384(5) 0.3463(4) 0.5553(4) 0.060(3) Uiso 0.5 1 d . . P A 1
H68A H 0.108323 0.365224 0.583502 0.091 Uiso 0.5 1 calc R U P A 1
H68B H 0.188169 0.362176 0.557984 0.091 Uiso 0.5 1 calc R U P A 1
H68C H 0.117000 0.353380 0.516994 0.091 Uiso 0.5 1 calc R U P A 1
C69A C 0.1749(5) 0.2715(4) 0.6281(4) 0.061(2) Uiso 0.5 1 d . . P A 1
H69A H 0.176811 0.229749 0.635737 0.091 Uiso 0.5 1 calc R U P A 1
H69B H 0.224617 0.287517 0.630810 0.091 Uiso 0.5 1 calc R U P A 1
H69C H 0.144592 0.290506 0.656018 0.091 Uiso 0.5 1 calc R U P A 1
C68B C 0.1629(6) 0.3454(4) 0.5792(4) 0.067(3) Uiso 0.5 1 d . . P A 2
H68D H 0.130787 0.361541 0.607659 0.100 Uiso 0.5 1 calc R U P A 2
H68E H 0.213827 0.346699 0.593949 0.100 Uiso 0.5 1 calc R U P A 2
H68F H 0.158122 0.368277 0.544115 0.100 Uiso 0.5 1 calc R U P A 2
C70B C 0.1410(2) 0.28215(16) 0.56653(16) 0.0398(9) Uiso 0.5 1 d . . P A 2
H70B H 0.090224 0.283803 0.549021 0.048 Uiso 0.5 1 calc R U P A 2
C69B C 0.1351(6) 0.2477(5) 0.6216(4) 0.080(3) Uiso 0.5 1 d . . P A 2
H69D H 0.104384 0.268950 0.647816 0.120 Uiso 0.5 1 calc R U P A 2
H69E H 0.112965 0.209832 0.613092 0.120 Uiso 0.5 1 calc R U P A 2
H69F H 0.184037 0.242215 0.639310 0.120 Uiso 0.5 1 calc R U P A 2
C95A C -0.0153(5) 0.3512(4) 0.1838(4) 0.062(2) Uiso 0.6 1 d . . P B 3
H95A H -0.023495 0.346304 0.143942 0.074 Uiso 0.6 1 calc R U P B 3
C96A C -0.0089(5) 0.3031(4) 0.2179(4) 0.078(3) Uiso 0.6 1 d . . P B 3
H96A H -0.008441 0.265443 0.201658 0.094 Uiso 0.6 1 calc R U P B 3
C97A C -0.0030(4) 0.3102(3) 0.2761(3) 0.0470(16) Uiso 0.6 1 d . . P B 3
H97A H -0.003275 0.277073 0.300096 0.056 Uiso 0.6 1 calc R U P B 3
C93A C -0.0084(3) 0.4149(3) 0.2640(2) 0.0204(12) Uiso 0.6 1 d . . P B 3
H93A H -0.015148 0.452188 0.280258 0.024 Uiso 0.6 1 calc R U P B 3
C94A C -0.0100(4) 0.4089(4) 0.2067(3) 0.0387(19) Uiso 0.6 1 d . . P B 3
H94A H -0.007626 0.441672 0.182444 0.046 Uiso 0.6 1 calc R U P B 3
C95B C 0.0611(7) 0.3263(5) 0.2827(5) 0.065(3) Uiso 0.4 1 d . . P B 4
H95B H 0.089989 0.306322 0.310927 0.078 Uiso 0.4 1 calc R U P B 4
C96B C 0.0746(8) 0.3177(6) 0.2261(6) 0.084(4) Uiso 0.4 1 d . . P B 4
H96B H 0.109600 0.289971 0.214678 0.101 Uiso 0.4 1 calc R U P B 4
C97B C 0.0359(6) 0.3503(5) 0.1869(5) 0.051(3) Uiso 0.4 1 d . . P B 4
H97B H 0.044015 0.344520 0.147600 0.061 Uiso 0.4 1 calc R U P B 4
C94B C -0.0123(9) 0.3897(7) 0.2017(7) 0.071(5) Uiso 0.4 1 d . . P B 4
H94B H -0.038419 0.412515 0.174017 0.085 Uiso 0.4 1 calc R U P B 4
C93B C -0.0235(7) 0.3963(6) 0.2615(5) 0.056(4) Uiso 0.4 1 d . . P B 4
H93B H -0.054346 0.427183 0.272291 0.067 Uiso 0.4 1 calc R U P B 4
C81A C -0.1310(2) 0.27159(18) 0.57102(17) 0.0478(10) Uiso 0.2 1 d . . P C 5
H81A H -0.079042 0.270197 0.559259 0.057 Uiso 0.2 1 calc R U P C 5
C80A C -0.1515(17) 0.3357(13) 0.5894(13) 0.104(10) Uiso 0.2 1 d . . P C 5
H80A H -0.117059 0.348799 0.619726 0.156 Uiso 0.2 1 calc R U P C 5
H80B H -0.148595 0.361611 0.556469 0.156 Uiso 0.2 1 calc R U P C 5
H80C H -0.201381 0.336247 0.603197 0.156 Uiso 0.2 1 calc R U P C 5
C82B C -0.1379(12) 0.2410(10) 0.6327(9) 0.057(6) Uiso 0.2 1 d . . P C 5
H82A H -0.103707 0.259427 0.660277 0.086 Uiso 0.2 1 calc R U P C 5
H82B H -0.188072 0.245403 0.645344 0.086 Uiso 0.2 1 calc R U P C 5
H82C H -0.126123 0.199729 0.629618 0.086 Uiso 0.2 1 calc R U P C 5
C81B C -0.1310(2) 0.27159(18) 0.57102(17) 0.0478(10) Uiso 0.8 1 d . . P C 6
H81B H -0.090167 0.243144 0.577044 0.057 Uiso 0.8 1 calc R U P C 6
C80B C -0.0967(3) 0.3273(2) 0.5518(3) 0.0684(17) Uiso 0.8 1 d . . P C 6
H80D H -0.074339 0.321213 0.515097 0.103 Uiso 0.8 1 calc R U P C 6
H80E H -0.134507 0.357371 0.547797 0.103 Uiso 0.8 1 calc R U P C 6
H80F H -0.059097 0.339643 0.580149 0.103 Uiso 0.8 1 calc R U P C 6
C82A C -0.1664(4) 0.2781(3) 0.6272(3) 0.084(2) Uiso 0.8 1 d . . P C 6
H82D H -0.187905 0.240995 0.638040 0.126 Uiso 0.8 1 calc R U P C 6
H82E H -0.129445 0.289887 0.656269 0.126 Uiso 0.8 1 calc R U P C 6
H82F H -0.204855 0.307614 0.623917 0.126 Uiso 0.8 1 calc R U P C 6
C78B C 0.1637(2) 0.18209(18) 0.37513(17) 0.0522(11) Uiso 0.7 1 d . . P D 7
H78B H 0.109508 0.184157 0.379152 0.063 Uiso 0.7 1 calc R U P D 7
C77B C 0.1801(4) 0.2144(3) 0.3218(3) 0.067(2) Uiso 0.7 1 d . . P D 7
H77A H 0.155264 0.195488 0.289092 0.101 Uiso 0.7 1 calc R U P D 7
H77B H 0.162676 0.254400 0.324796 0.101 Uiso 0.7 1 calc R U P D 7
H77C H 0.233082 0.214414 0.316722 0.101 Uiso 0.7 1 calc R U P D 7
C79A C 0.1829(5) 0.1182(4) 0.3698(4) 0.064(3) Uiso 0.7 1 d . . P D 7
H79A H 0.171720 0.098088 0.405115 0.096 Uiso 0.7 1 calc R U P D 7
H79B H 0.154123 0.101205 0.337922 0.096 Uiso 0.7 1 calc R U P D 7
H79C H 0.235213 0.114277 0.362862 0.096 Uiso 0.7 1 calc R U P D 7
C78A C 0.1637(2) 0.18209(18) 0.37513(17) 0.0522(11) Uiso 0.3 1 d . . P D 8
H78A H 0.112478 0.196897 0.369841 0.063 Uiso 0.3 1 calc R U P D 8
C77A C 0.2178(9) 0.2138(7) 0.3276(6) 0.052(4) Uiso 0.3 1 d . . P D 8
H77D H 0.215334 0.255968 0.331824 0.078 Uiso 0.3 1 calc R U P D 8
H77E H 0.268426 0.200789 0.334369 0.078 Uiso 0.3 1 calc R U P D 8
H77F H 0.200921 0.202964 0.288908 0.078 Uiso 0.3 1 calc R U P D 8
C79B C 0.1639(11) 0.1171(9) 0.3718(9) 0.047(5) Uiso 0.3 1 d . . P D 8
H79D H 0.140705 0.104738 0.335490 0.070 Uiso 0.3 1 calc R U P D 8
H79E H 0.214550 0.102934 0.374405 0.070 Uiso 0.3 1 calc R U P D 8
H79F H 0.136718 0.101108 0.403317 0.070 Uiso 0.3 1 calc R U P D 8
C1A C 0.0576(3) 0.4335(2) 0.4021(2) 0.030(4) Uiso 0.5 1 d G . P E 8
C98A C 0.0922(3) 0.4725(3) 0.36690(18) 0.047(2) Uiso 0.5 1 d G . P E 8
H98A H 0.084188 0.470293 0.326761 0.056 Uiso 0.5 1 calc R U P E 8
C99A C 0.1385(3) 0.5147(2) 0.3905(2) 0.057(2) Uiso 0.5 1 d G . P E 8
H99A H 0.162108 0.541308 0.366410 0.069 Uiso 0.5 1 calc R U P E 8
C10A C 0.1502(3) 0.5179(2) 0.4492(3) 0.065(4) Uiso 0.5 1 d G . P E 8
H10A H 0.181840 0.546693 0.465277 0.078 Uiso 0.5 1 calc R U P E 8
C11A C 0.1156(3) 0.4789(3) 0.48436(19) 0.058(2) Uiso 0.5 1 d G . P E 8
H11A H 0.123653 0.481063 0.524496 0.070 Uiso 0.5 1 calc R U P E 8
C12A C 0.0694(3) 0.4367(2) 0.4608(2) 0.0433(19) Uiso 0.5 1 d G . P E 8
H12A H 0.045733 0.410047 0.484848 0.052 Uiso 0.5 1 calc R U P E 8
C1B C 0.0523(3) 0.4329(2) 0.3978(2) 0.031(4) Uiso 0.5 1 d G . P E 9
C10B C 0.1088(3) 0.4515(2) 0.36434(18) 0.0351(17) Uiso 0.5 1 d G . P E 9
H10B H 0.114369 0.435291 0.327593 0.042 Uiso 0.5 1 calc R U P E 9
C99B C 0.1572(3) 0.4938(2) 0.3847(2) 0.053(2) Uiso 0.5 1 d G . P E 9
H99B H 0.195856 0.506577 0.361838 0.064 Uiso 0.5 1 calc R U P E 9
C98B C 0.1491(3) 0.5176(2) 0.4385(3) 0.044(3) Uiso 0.5 1 d G . P E 9
H98B H 0.182173 0.546496 0.452355 0.052 Uiso 0.5 1 calc R U P E 9
C11B C 0.0926(3) 0.4989(2) 0.4719(2) 0.061(3) Uiso 0.5 1 d G . P E 9
H11B H 0.087003 0.515128 0.508627 0.073 Uiso 0.5 1 calc R U P E 9
C12B C 0.0442(3) 0.4566(2) 0.4515(2) 0.0410(18) Uiso 0.5 1 d G . P E 9
H12B H 0.005515 0.443841 0.474382 0.049 Uiso 0.5 1 calc R U P E 9


_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 2.114(3) . ?
Au1 P1 2.2342(8) . ?
P1 C01F 1.808(3) . ?
P1 C43 1.814(3) . ?
P1 C37 1.814(3) . ?
N1 C1 1.279(4) . ?
N1 C32 1.446(4) . ?
N2 C12 1.258(4) . ?
N2 C17 1.437(4) . ?
C1 C2 1.477(4) . ?
C1 C12 1.529(4) . ?
C2 C3 1.377(5) . ?
C2 C11 1.414(4) . ?
C01F C02E 1.361(5) . ?
C01F C02Q 1.392(5) . ?
C3 C4 1.409(5) . ?
C3 H3A 0.9500 . ?
C02E C033 1.393(5) . ?
C02E H02A 0.9500 . ?
C02H C033 1.357(6) . ?
C02H C02Z 1.365(6) . ?
C02H H02B 0.9500 . ?
C02Q C02Z 1.379(5) . ?
C02Q H02C 0.9500 . ?
C02Z H02D 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.410(5) . ?
C5 H5A 0.9500 . ?
C6 C11 1.409(4) . ?
C6 C7 1.415(5) . ?
C7 C8 1.371(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.421(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.416(5) . ?
C10 C12 1.487(4) . ?
C13 C16 1.509(5) . ?
C13 C25 1.519(5) . ?
C13 C15 1.522(6) . ?
C13 H13A 1.0000 . ?
C14 C26 1.536(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(5) . ?
C16 C17 1.399(5) . ?
C17 C18 1.401(4) . ?
C18 C19 1.389(5) . ?
C18 C23 1.530(5) . ?
C19 C20 1.387(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.374(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.524(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(5) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.497(5) . ?
C26 C27 1.533(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.529(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C33 1.519(5) . ?
C29 C30 1.530(6) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.385(5) . ?
C31 C36 1.403(5) . ?
C32 C33 1.401(5) . ?
C033 H03A 0.9500 . ?
C33 C34 1.400(5) . ?
C34 C35 1.382(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.387(4) . ?
C37 C38 1.390(5) . ?
C38 C39 1.376(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.374(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.362(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(5) . ?
C43 C48 1.387(5) . ?
C44 C45 1.420(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.358(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.357(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.374(5) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
Au2 N3 2.111(2) . ?
Au2 P2 2.2317(8) . ?
P2 C1B 1.769(4) . ?
P2 C92 1.800(4) . ?
P2 C49 1.811(3) . ?
P2 C1A 1.865(4) . ?
N3 C57 1.278(4) . ?
N3 C76 1.449(4) . ?
N4 C56 1.271(4) . ?
N4 C83 1.432(4) . ?
C49 C50 1.371(5) . ?
C49 C54 1.384(5) . ?
C50 C51 1.391(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.363(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.370(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.393(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C56 C66 1.477(4) . ?
C56 C57 1.526(4) . ?
C57 C58 1.474(4) . ?
C58 C59 1.374(4) . ?
C58 C67 1.412(5) . ?
C59 C60 1.414(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.368(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.418(5) . ?
C61 H61A 0.9500 . ?
C62 C67 1.410(4) . ?
C62 C63 1.415(5) . ?
C63 C64 1.365(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.428(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.364(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.415(4) . ?
C71 C76 1.397(4) . ?
C71 C72 1.400(4) . ?
C71 C70B 1.516(5) . ?
C71 C70A 1.516(5) . ?
C72 C73 1.368(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.362(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.406(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.398(5) . ?
C75 C78A 1.507(5) . ?
C75 C78B 1.507(5) . ?
C83 C88 1.395(5) . ?
C83 C84 1.398(5) . ?
C84 C85 1.394(5) . ?
C84 C81B 1.518(5) . ?
C84 C81A 1.518(5) . ?
C85 C86 1.392(6) . ?
C85 H85A 0.9500 . ?
C86 C87 1.368(6) . ?
C86 H86A 0.9500 . ?
C87 C88 1.401(5) . ?
C87 H87A 0.9500 . ?
C88 C90 1.503(6) . ?
C89 C90 1.540(6) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.540(6) . ?
C90 H90A 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93B 1.243(13) . ?
C92 C97A 1.405(7) . ?
C92 C93A 1.436(6) . ?
C92 C95B 1.467(12) . ?
C70A C68A 1.505(10) . ?
C70A C69A 1.570(9) . ?
C70A H70A 1.0000 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C68B C70B 1.540(10) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C70B C69B 1.526(10) . ?
C70B H70B 1.0000 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C95A C96A 1.372(11) . ?
C95A C94A 1.437(11) . ?
C95A H95A 0.9500 . ?
C96A C97A 1.376(10) . ?
C96A H96A 0.9500 . ?
C97A H97A 0.9500 . ?
C93A C94A 1.352(9) . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
C95B C96B 1.378(16) . ?
C95B H95B 0.9500 . ?
C96B C97B 1.365(15) . ?
C96B H96B 0.9500 . ?
C97B C94B 1.322(19) . ?
C97B H97B 0.9500 . ?
C94B C93B 1.44(2) . ?
C94B H94B 0.9500 . ?
C93B H93B 0.9500 . ?
C81A C80A 1.59(3) . ?
C81A C82B 1.62(2) . ?
C81A H81A 1.0000 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C82B H82A 0.9800 . ?
C82B H82B 0.9800 . ?
C82B H82C 0.9800 . ?
C81B C82A 1.499(7) . ?
C81B C80B 1.507(7) . ?
C81B H81B 1.0000 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C78B C77B 1.498(8) . ?
C78B C79A 1.521(11) . ?
C78B H78B 1.0000 . ?
C77B H77A 0.9800 . ?
C77B H77B 0.9800 . ?
C77B H77C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C78A C79B 1.50(2) . ?
C78A C77A 1.686(15) . ?
C78A H78A 1.0000 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C1A C98A 1.3900 . ?
C1A C12A 1.3900 . ?
C98A C99A 1.3900 . ?
C98A H98A 0.9500 . ?
C99A C10A 1.3900 . ?
C99A H99A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C1B C10B 1.3900 . ?
C1B C12B 1.3900 . ?
C10B C99B 1.3900 . ?
C10B H10B 0.9500 . ?
C99B C98B 1.3900 . ?
C99B H99B 0.9500 . ?
C98B C11B 1.3900 . ?
C98B H98B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 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 168.41(7) . . ?
C01F P1 C43 109.32(16) . . ?
C01F P1 C37 104.78(15) . . ?
C43 P1 C37 104.37(15) . . ?
C01F P1 Au1 112.96(12) . . ?
C43 P1 Au1 109.75(12) . . ?
C37 P1 Au1 115.17(11) . . ?
C1 N1 C32 119.9(3) . . ?
C1 N1 Au1 123.5(2) . . ?
C32 N1 Au1 116.56(19) . . ?
C12 N2 C17 121.0(3) . . ?
N1 C1 C2 131.9(3) . . ?
N1 C1 C12 120.9(3) . . ?
C2 C1 C12 107.2(3) . . ?
C3 C2 C11 119.0(3) . . ?
C3 C2 C1 134.8(3) . . ?
C11 C2 C1 106.1(3) . . ?
C02E C01F C02Q 119.5(3) . . ?
C02E C01F P1 120.2(3) . . ?
C02Q C01F P1 120.2(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C01F C02E C033 120.2(4) . . ?
C01F C02E H02A 119.9 . . ?
C033 C02E H02A 119.9 . . ?
C033 C02H C02Z 119.9(4) . . ?
C033 C02H H02B 120.1 . . ?
C02Z C02H H02B 120.1 . . ?
C02Z C02Q C01F 119.3(4) . . ?
C02Z C02Q H02C 120.3 . . ?
C01F C02Q H02C 120.3 . . ?
C02H C02Z C02Q 120.8(4) . . ?
C02H C02Z H02D 119.6 . . ?
C02Q C02Z H02D 119.6 . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C11 C6 C5 116.5(3) . . ?
C11 C6 C7 116.3(3) . . ?
C5 C6 C7 127.2(3) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 C12 134.1(3) . . ?
C11 C10 C12 106.3(3) . . ?
C6 C11 C2 122.9(3) . . ?
C6 C11 C10 122.8(3) . . ?
C2 C11 C10 114.3(3) . . ?
N2 C12 C10 134.2(3) . . ?
N2 C12 C1 119.5(3) . . ?
C10 C12 C1 106.1(3) . . ?
C16 C13 C25 110.4(3) . . ?
C16 C13 C15 112.7(4) . . ?
C25 C13 C15 110.7(3) . . ?
C16 C13 H13A 107.6 . . ?
C25 C13 H13A 107.6 . . ?
C15 C13 H13A 107.6 . . ?
C26 C14 H14A 109.5 . . ?
C26 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C26 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.2(3) . . ?
C21 C16 C13 120.7(3) . . ?
C17 C16 C13 122.0(3) . . ?
C16 C17 C18 123.2(3) . . ?
C16 C17 N2 117.9(3) . . ?
C18 C17 N2 118.7(3) . . ?
C19 C18 C17 116.8(3) . . ?
C19 C18 C23 122.0(3) . . ?
C17 C18 C23 121.1(3) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 109.6(3) . . ?
C24 C23 C18 113.5(3) . . ?
C22 C23 C18 110.2(3) . . ?
C24 C23 H23A 107.7 . . ?
C22 C23 H23A 107.7 . . ?
C18 C23 H23A 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C25 H25A 109.5 . . ?
C13 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C13 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 111.2(4) . . ?
C31 C26 C14 111.5(3) . . ?
C27 C26 C14 110.7(3) . . ?
C31 C26 H26A 107.7 . . ?
C27 C26 H26A 107.7 . . ?
C14 C26 H26A 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C28 112.2(3) . . ?
C33 C29 C30 110.6(3) . . ?
C28 C29 C30 111.3(4) . . ?
C33 C29 H29A 107.5 . . ?
C28 C29 H29A 107.5 . . ?
C30 C29 H29A 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.7(4) . . ?
C32 C31 C26 122.8(3) . . ?
C36 C31 C26 119.5(3) . . ?
C31 C32 C33 123.1(3) . . ?
C31 C32 N1 120.1(3) . . ?
C33 C32 N1 116.8(3) . . ?
C02H C033 C02E 120.2(4) . . ?
C02H C033 H03A 119.9 . . ?
C02E C033 H03A 119.9 . . ?
C34 C33 C32 116.7(3) . . ?
C34 C33 C29 120.1(3) . . ?
C32 C33 C29 123.1(3) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C42 C37 C38 119.2(3) . . ?
C42 C37 P1 121.8(3) . . ?
C38 C37 P1 118.9(3) . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C37 C42 C41 119.5(3) . . ?
C37 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C48 119.6(4) . . ?
C44 C43 P1 124.2(3) . . ?
C48 C43 P1 116.2(3) . . ?
C43 C44 C45 118.1(4) . . ?
C43 C44 H44A 120.9 . . ?
C45 C44 H44A 120.9 . . ?
C46 C45 C44 120.8(5) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C43 120.9(4) . . ?
C47 C48 H48A 119.5 . . ?
C43 C48 H48A 119.5 . . ?
N3 Au2 P2 167.32(7) . . ?
C1B P2 C92 107.4(2) . . ?
C1B P2 C49 105.3(2) . . ?
C92 P2 C49 105.03(17) . . ?
C92 P2 C1A 109.4(2) . . ?
C49 P2 C1A 106.8(2) . . ?
C1B P2 Au2 111.70(19) . . ?
C92 P2 Au2 112.81(12) . . ?
C49 P2 Au2 114.06(12) . . ?
C1A P2 Au2 108.57(18) . . ?
C57 N3 C76 120.3(3) . . ?
C57 N3 Au2 124.5(2) . . ?
C76 N3 Au2 115.24(19) . . ?
C56 N4 C83 119.7(3) . . ?
C50 C49 C54 119.0(3) . . ?
C50 C49 P2 118.7(3) . . ?
C54 C49 P2 122.1(3) . . ?
C49 C50 C51 120.3(4) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C49 C54 C53 120.5(4) . . ?
C49 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
N4 C56 C66 134.5(3) . . ?
N4 C56 C57 118.7(3) . . ?
C66 C56 C57 106.7(3) . . ?
N3 C57 C58 132.0(3) . . ?
N3 C57 C56 121.2(3) . . ?
C58 C57 C56 106.7(3) . . ?
C59 C58 C67 118.8(3) . . ?
C59 C58 C57 134.8(3) . . ?
C67 C58 C57 106.3(3) . . ?
C58 C59 C60 118.4(3) . . ?
C58 C59 H59A 120.8 . . ?
C60 C59 H59A 120.8 . . ?
C61 C60 C59 122.8(3) . . ?
C61 C60 H60A 118.6 . . ?
C59 C60 H60A 118.6 . . ?
C60 C61 C62 120.5(3) . . ?
C60 C61 H61A 119.8 . . ?
C62 C61 H61A 119.8 . . ?
C67 C62 C63 116.7(3) . . ?
C67 C62 C61 115.9(3) . . ?
C63 C62 C61 127.3(3) . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 122.5(3) . . ?
C63 C64 H64A 118.7 . . ?
C65 C64 H64A 118.7 . . ?
C66 C65 C64 118.0(3) . . ?
C66 C65 H65A 121.0 . . ?
C64 C65 H65A 121.0 . . ?
C65 C66 C67 120.1(3) . . ?
C65 C66 C56 133.8(3) . . ?
C67 C66 C56 106.1(3) . . ?
C62 C67 C58 123.5(3) . . ?
C62 C67 C66 122.2(3) . . ?
C58 C67 C66 114.2(3) . . ?
C76 C71 C72 116.4(3) . . ?
C76 C71 C70B 122.1(3) . . ?
C72 C71 C70B 121.4(3) . . ?
C76 C71 C70A 122.1(3) . . ?
C72 C71 C70A 121.4(3) . . ?
C73 C72 C71 121.7(4) . . ?
C73 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 121.6(4) . . ?
C73 C74 H74A 119.2 . . ?
C75 C74 H74A 119.2 . . ?
C76 C75 C74 116.3(4) . . ?
C76 C75 C78A 122.4(3) . . ?
C74 C75 C78A 121.3(4) . . ?
C76 C75 C78B 122.4(3) . . ?
C74 C75 C78B 121.3(4) . . ?
C71 C76 C75 123.4(3) . . ?
C71 C76 N3 117.9(3) . . ?
C75 C76 N3 118.7(3) . . ?
C88 C83 C84 122.5(3) . . ?
C88 C83 N4 119.1(3) . . ?
C84 C83 N4 118.3(3) . . ?
C85 C84 C83 117.9(4) . . ?
C85 C84 C81B 120.7(4) . . ?
C83 C84 C81B 121.3(3) . . ?
C85 C84 C81A 120.7(4) . . ?
C83 C84 C81A 121.3(3) . . ?
C86 C85 C84 120.7(4) . . ?
C86 C85 H85A 119.7 . . ?
C84 C85 H85A 119.7 . . ?
C87 C86 C85 119.9(4) . . ?
C87 C86 H86A 120.1 . . ?
C85 C86 H86A 120.1 . . ?
C86 C87 C88 121.9(4) . . ?
C86 C87 H87A 119.0 . . ?
C88 C87 H87A 119.0 . . ?
C83 C88 C87 117.0(4) . . ?
C83 C88 C90 122.0(3) . . ?
C87 C88 C90 120.9(4) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 C89 112.6(4) . . ?
C88 C90 C91 110.4(4) . . ?
C89 C90 C91 109.7(3) . . ?
C88 C90 H90A 108.0 . . ?
C89 C90 H90A 108.0 . . ?
C91 C90 H90A 108.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97A C92 C93A 118.0(5) . . ?
C93B C92 C95B 114.1(8) . . ?
C93B C92 P2 128.9(7) . . ?
C97A C92 P2 119.5(4) . . ?
C93A C92 P2 119.5(3) . . ?
C95B C92 P2 115.4(5) . . ?
C68A C70A C71 109.4(5) . . ?
C68A C70A C69A 108.9(6) . . ?
C71 C70A C69A 110.0(4) . . ?
C68A C70A H70A 109.5 . . ?
C71 C70A H70A 109.5 . . ?
C69A C70A H70A 109.5 . . ?
C70A C68A H68A 109.5 . . ?
C70A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C70A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C70A C69A H69A 109.5 . . ?
C70A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C70A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C70B C68B H68D 109.5 . . ?
C70B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C70B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C71 C70B C69B 113.8(5) . . ?
C71 C70B C68B 113.8(5) . . ?
C69B C70B C68B 110.9(6) . . ?
C71 C70B H70B 105.9 . . ?
C69B C70B H70B 105.9 . . ?
C68B C70B H70B 105.9 . . ?
C70B C69B H69D 109.5 . . ?
C70B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C70B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C96A C95A C94A 121.8(8) . . ?
C96A C95A H95A 119.1 . . ?
C94A C95A H95A 119.1 . . ?
C95A C96A C97A 119.1(8) . . ?
C95A C96A H96A 120.5 . . ?
C97A C96A H96A 120.5 . . ?
C96A C97A C92 121.1(7) . . ?
C96A C97A H97A 119.5 . . ?
C92 C97A H97A 119.5 . . ?
C94A C93A C92 120.6(6) . . ?
C94A C93A H93A 119.7 . . ?
C92 C93A H93A 119.7 . . ?
C93A C94A C95A 117.9(7) . . ?
C93A C94A H94A 121.1 . . ?
C95A C94A H94A 121.1 . . ?
C96B C95B C92 121.6(11) . . ?
C96B C95B H95B 119.2 . . ?
C92 C95B H95B 119.2 . . ?
C97B C96B C95B 117.7(13) . . ?
C97B C96B H96B 121.2 . . ?
C95B C96B H96B 121.2 . . ?
C94B C97B C96B 122.4(13) . . ?
C94B C97B H97B 118.8 . . ?
C96B C97B H97B 118.8 . . ?
C97B C94B C93B 116.8(14) . . ?
C97B C94B H94B 121.6 . . ?
C93B C94B H94B 121.6 . . ?
C92 C93B C94B 126.6(13) . . ?
C92 C93B H93B 116.7 . . ?
C94B C93B H93B 116.7 . . ?
C84 C81A C80A 113.7(11) . . ?
C84 C81A C82B 115.0(8) . . ?
C80A C81A C82B 97.8(14) . . ?
C84 C81A H81A 109.9 . . ?
C80A C81A H81A 109.9 . . ?
C82B C81A H81A 109.9 . . ?
C81A C80A H80A 109.5 . . ?
C81A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C81A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C81A C82B H82A 109.5 . . ?
C81A C82B H82B 109.5 . . ?
H82A C82B H82B 109.5 . . ?
C81A C82B H82C 109.5 . . ?
H82A C82B H82C 109.5 . . ?
H82B C82B H82C 109.5 . . ?
C82A C81B C80B 112.1(4) . . ?
C82A C81B C84 114.1(4) . . ?
C80B C81B C84 110.3(4) . . ?
C82A C81B H81B 106.6 . . ?
C80B C81B H81B 106.6 . . ?
C84 C81B H81B 106.6 . . ?
C81B C80B H80D 109.5 . . ?
C81B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C81B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C81B C82A H82D 109.5 . . ?
C81B C82A H82E 109.5 . . ?
H82D C82A H82E 109.5 . . ?
C81B C82A H82F 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C77B C78B C75 115.8(4) . . ?
C77B C78B C79A 111.0(6) . . ?
C75 C78B C79A 109.6(5) . . ?
C77B C78B H78B 106.6 . . ?
C75 C78B H78B 106.6 . . ?
C79A C78B H78B 106.6 . . ?
C78B C77B H77A 109.5 . . ?
C78B C77B H77B 109.5 . . ?
H77A C77B H77B 109.5 . . ?
C78B C77B H77C 109.5 . . ?
H77A C77B H77C 109.5 . . ?
H77B C77B H77C 109.5 . . ?
C78B C79A H79A 109.5 . . ?
C78B C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C78B C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C79B C78A C75 114.1(8) . . ?
C79B C78A C77A 113.3(10) . . ?
C75 C78A C77A 99.5(6) . . ?
C79B C78A H78A 109.8 . . ?
C75 C78A H78A 109.8 . . ?
C77A C78A H78A 109.8 . . ?
C78A C77A H77D 109.5 . . ?
C78A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C78A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C78A C79B H79D 109.5 . . ?
C78A C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78A C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C98A C1A C12A 120.0 . . ?
C98A C1A P2 124.6(3) . . ?
C12A C1A P2 115.4(3) . . ?
C99A C98A C1A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C1A C98A H98A 120.0 . . ?
C10A C99A C98A 120.0 . . ?
C10A C99A H99A 120.0 . . ?
C98A C99A H99A 120.0 . . ?
C99A C10A C11A 120.0 . . ?
C99A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C1A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C1A C12A H12A 120.0 . . ?
C10B C1B C12B 120.0 . . ?
C10B C1B P2 120.9(3) . . ?
C12B C1B P2 118.7(3) . . ?
C99B C10B C1B 120.0 . . ?
C99B C10B H10B 120.0 . . ?
C1B C10B H10B 120.0 . . ?
C10B C99B C98B 120.0 . . ?
C10B C99B H99B 120.0 . . ?
C98B C99B H99B 120.0 . . ?
C99B C98B C11B 120.0 . . ?
C99B C98B H98B 120.0 . . ?
C11B C98B H98B 120.0 . . ?
C12B C11B C98B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C98B C11B H11B 120.0 . . ?
C11B C12B C1B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C1B C12B H12B 120.0 . . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.097


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_ya_10
_database_code_depnum_ccdc_archive 'CCDC 2258372'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_ya_10               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Disordering of CH2CL2  with small occupancies
;
_vrf_PLAT601_ya_10               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        185 Ang**3
RESPONSE: Complex composition was found from analytical data
;
_vrf_PLAT972_ya_10               
;
PROBLEM: Check Calcd Resid. Dens.  1.69Ang From C12            -2.89 eA-3
RESPONSE: Residual density without any chemical sense
;
# Added during the CSD deposition process: Thursday 24 August 2023 09:24 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.25 H38.50 Au Cl0.50 F3 N O4 P S'
_chemical_formula_weight         970.97

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7066(4)
_cell_length_b                   15.2314(10)
_cell_length_c                   34.7368(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                90
_cell_volume                     4587.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.6745
_cell_measurement_theta_max      29.3274

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    3.366
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_T_max  0.7459
_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 Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            38203
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         29.759
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11704
_reflns_number_gt                8885
_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-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (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)+(0.0612P)²+7.3863P] 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         11704
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_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 0.4035(5) 0.5578(4) 0.75554(14) 0.0259(12) Uani 1 1 d . . . . .
C2 C 0.5065(6) 0.5986(4) 0.73289(15) 0.0288(12) Uani 1 1 d . . . . .
H2A H 0.545785 0.567402 0.712235 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5510(6) 0.6830(4) 0.74022(16) 0.0358(14) Uani 1 1 d . . . . .
H3A H 0.619648 0.710646 0.724256 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4967(6) 0.7298(5) 0.77117(17) 0.0391(14) Uani 1 1 d . . . . .
H4A H 0.532145 0.787807 0.776815 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3924(6) 0.6913(5) 0.79307(17) 0.0420(16) Uani 1 1 d . . . . .
H5A H 0.353446 0.723084 0.813608 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3441(6) 0.6069(5) 0.78544(17) 0.0397(15) Uani 1 1 d . . . . .
H6A H 0.269877 0.581087 0.800388 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1430(5) 0.4433(4) 0.75376(14) 0.0270(12) Uani 1 1 d . . . . .
C8 C 0.0428(5) 0.4779(4) 0.72400(14) 0.0309(13) Uani 1 1 d . . . . .
H8A H 0.082113 0.501283 0.701528 0.037 Uiso 1 1 calc R U . . .
C9 C -0.1142(5) 0.4778(5) 0.72741(16) 0.0377(15) Uani 1 1 d . . . . .
H9A H -0.182829 0.501908 0.707330 0.045 Uiso 1 1 calc R U . . .
C10 C -0.1716(6) 0.4429(5) 0.75992(17) 0.0431(16) Uani 1 1 d . . . . .
H10A H -0.279638 0.443064 0.761967 0.052 Uiso 1 1 calc R U . . .
C11 C -0.0726(6) 0.4074(5) 0.78975(17) 0.0406(16) Uani 1 1 d . . . . .
H11A H -0.112795 0.383344 0.811986 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0857(6) 0.4076(4) 0.78662(15) 0.0327(14) Uani 1 1 d . . . . .
H12A H 0.154353 0.383672 0.806725 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4418(5) 0.3807(4) 0.78636(15) 0.0300(14) Uani 1 1 d . . . . .
C14 C 0.4410(7) 0.2914(5) 0.78331(18) 0.0440(16) Uani 1 1 d . . . . .
H14A H 0.391439 0.264310 0.760876 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5129(8) 0.2391(6) 0.8130(2) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.511876 0.176834 0.811094 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5849(7) 0.2805(7) 0.8450(2) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.635489 0.245991 0.865148 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5855(8) 0.3698(6) 0.8487(2) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.634939 0.396442 0.871237 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5154(6) 0.4205(5) 0.82014(16) 0.0410(16) Uani 1 1 d . . . . .
H18A H 0.515701 0.482545 0.822740 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3620(7) 0.6979(4) 0.62379(15) 0.0363(14) Uani 1 1 d . . . . .
C20 C 0.5976(5) 0.4655(4) 0.61824(13) 0.0222(11) Uani 1 1 d . . . . .
C21 C 0.5012(5) 0.3822(4) 0.60857(13) 0.0213(11) Uani 1 1 d . . . . .
C22 C 0.5195(5) 0.3603(4) 0.56775(13) 0.0227(10) Uani 1 1 d . . . . .
C23 C 0.4705(6) 0.2934(4) 0.54335(14) 0.0313(13) Uani 1 1 d . . . . .
H23A H 0.409801 0.246558 0.551781 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5135(7) 0.2968(4) 0.50521(15) 0.0360(14) Uani 1 1 d . . . . .
H24A H 0.479391 0.251020 0.487915 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6013(6) 0.3622(4) 0.49183(15) 0.0337(13) Uani 1 1 d . . . . .
H25A H 0.626077 0.360995 0.465765 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6563(5) 0.4322(4) 0.51640(14) 0.0268(11) Uani 1 1 d . . . . .
C27 C 0.6117(5) 0.4287(4) 0.55433(13) 0.0219(11) Uani 1 1 d . . . . .
C28 C 0.6616(5) 0.4923(4) 0.58197(13) 0.0219(10) Uani 1 1 d . . . . .
C29 C 0.7558(5) 0.5600(4) 0.57284(15) 0.0286(12) Uani 1 1 d . . . . .
H29A H 0.789995 0.603093 0.591475 0.034 Uiso 1 1 calc R U . . .
C30 C 0.8000(6) 0.5634(4) 0.53483(15) 0.0327(13) Uani 1 1 d . . . . .
H30A H 0.866159 0.609425 0.528110 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7516(6) 0.5033(4) 0.50740(15) 0.0308(13) Uani 1 1 d . . . . .
H31A H 0.782022 0.509117 0.481948 0.037 Uiso 1 1 calc R U . . .
C35 C -0.0007(8) 0.3661(6) 0.62929(19) 0.057(2) Uani 1 1 d . . . . .
H35A H -0.054769 0.421534 0.623289 0.085 Uiso 1 1 calc R U . . .
H35B H -0.075782 0.318139 0.629101 0.085 Uiso 1 1 calc R U . . .
H35C H 0.056103 0.370057 0.654920 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1106(6) 0.3485(4) 0.59943(17) 0.0368(14) Uani 1 1 d . . . . .
H36A H 0.188185 0.397113 0.601102 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0271(8) 0.3505(6) 0.55894(19) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.100921 0.339007 0.539862 0.085 Uiso 1 1 calc R U . . .
H37B H -0.053528 0.305459 0.556835 0.085 Uiso 1 1 calc R U . . .
H37C H -0.019761 0.408442 0.554087 0.085 Uiso 1 1 calc R U . . .
C38 C 0.3508(5) 0.2618(4) 0.62433(13) 0.0222(11) Uani 1 1 d . . . . .
C39 C 0.1977(5) 0.2628(4) 0.60756(15) 0.0282(12) Uani 1 1 d . . . . .
C40 C 0.1283(6) 0.1818(5) 0.59884(16) 0.0386(15) Uani 1 1 d . . . . .
H40A H 0.025109 0.180186 0.587303 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2061(7) 0.1039(4) 0.60662(18) 0.0407(14) Uani 1 1 d . . . . .
H41A H 0.156755 0.049492 0.600199 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3560(7) 0.1049(4) 0.62375(18) 0.0388(14) Uani 1 1 d . . . . .
H42A H 0.408262 0.050999 0.629305 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4309(5) 0.1836(4) 0.63292(15) 0.0285(12) Uani 1 1 d . . . . .
N1 N 0.4269(4) 0.3446(3) 0.63392(10) 0.0189(8) Uani 1 1 d . . . . .
O1 O 0.6216(4) 0.4959(3) 0.65071(9) 0.0293(9) Uani 1 1 d . . . . .
O2 O 0.2220(6) 0.5703(4) 0.65372(13) 0.0635(15) Uani 1 1 d . . . . .
O3 O 0.1018(5) 0.6417(4) 0.59491(16) 0.0626(14) Uani 1 1 d . . . . .
O4 O 0.3204(4) 0.5458(3) 0.59194(10) 0.0305(9) Uani 1 1 d . . . . .
F1 F 0.4998(5) 0.6760(3) 0.64094(14) 0.0784(14) Uani 1 1 d . . . . .
F2 F 0.3026(5) 0.7587(3) 0.64501(13) 0.0734(14) Uani 1 1 d . . . . .
F3 F 0.3938(5) 0.7366(3) 0.59168(11) 0.0664(13) Uani 1 1 d . . . . .
P1 P 0.34718(13) 0.44509(10) 0.74715(3) 0.0234(3) Uani 1 1 d . . . . .
S1 S 0.23489(16) 0.60331(11) 0.61494(4) 0.0331(3) Uani 1 1 d . . . . .
Au1 Au 0.39741(2) 0.39645(2) 0.68876(2) 0.02245(7) Uani 1 1 d . . . . .
Cl1 Cl 0.1437(8) 0.1845(5) 0.4628(2) 0.064(2) Uani 0.25 1 d . . P . .
C32A C 0.607(3) 0.122(2) 0.6876(8) 0.062(7) Uiso 0.3 1 d . . P A 1
H32A H 0.504368 0.110646 0.695765 0.093 Uiso 0.3 1 calc R U P A 1
H32B H 0.672464 0.148480 0.708911 0.093 Uiso 0.3 1 calc R U P A 1
H32C H 0.653416 0.066194 0.680227 0.093 Uiso 0.3 1 calc R U P A 1
C34A C 0.713(3) 0.150(2) 0.6216(9) 0.066(8) Uiso 0.3 1 d . . P A 1
H34A H 0.819266 0.154118 0.633250 0.099 Uiso 0.3 1 calc R U P A 1
H34B H 0.700251 0.187737 0.598560 0.099 Uiso 0.3 1 calc R U P A 1
H34C H 0.688598 0.089450 0.614316 0.099 Uiso 0.3 1 calc R U P A 1
C33A C 0.5947(6) 0.1839(5) 0.65303(16) 0.0385(13) Uiso 0.3 1 d . . P A 1
H33A H 0.623207 0.244701 0.661818 0.046 Uiso 0.3 1 calc R U P A 1
C32B C 0.5857(11) 0.1690(8) 0.6968(3) 0.048(2) Uiso 0.7 1 d . . P A 2
H32D H 0.535422 0.112664 0.700852 0.072 Uiso 0.7 1 calc R U P A 2
H32E H 0.525947 0.216504 0.707246 0.072 Uiso 0.7 1 calc R U P A 2
H32F H 0.690114 0.168541 0.709966 0.072 Uiso 0.7 1 calc R U P A 2
C34B C 0.6995(13) 0.1204(8) 0.6375(3) 0.055(3) Uiso 0.7 1 d . . P A 2
H34D H 0.674452 0.061167 0.646006 0.083 Uiso 0.7 1 calc R U P A 2
H34E H 0.806116 0.134653 0.646975 0.083 Uiso 0.7 1 calc R U P A 2
H34F H 0.688209 0.122962 0.609218 0.083 Uiso 0.7 1 calc R U P A 2
C33B C 0.5947(6) 0.1839(5) 0.65303(16) 0.0385(13) Uiso 0.7 1 d . . P A 2
H33B H 0.638747 0.243723 0.649711 0.046 Uiso 0.7 1 calc R U P A 2
Cl2A Cl -0.131(2) 0.1269(14) 0.4922(6) 0.098(5) Uiso 0.15 1 d . . P B 3
C44A C -0.045(3) 0.1921(19) 0.4584(7) 0.039(5) Uiso 0.15 1 d . . P B 3
H44A H -0.084184 0.173931 0.431958 0.047 Uiso 0.15 1 calc R U P B 3
H44B H -0.074490 0.254183 0.461811 0.047 Uiso 0.15 1 calc R U P B 3
Cl2B Cl -0.153(3) 0.1009(19) 0.4627(9) 0.093(8) Uiso 0.1 1 d . . P B 4
C44B C -0.045(3) 0.1921(19) 0.4584(7) 0.039(5) Uiso 0.1 1 d . . P B 4
H44C H -0.075547 0.217955 0.432683 0.047 Uiso 0.1 1 calc R U P B 4
H44D H -0.073949 0.234852 0.477923 0.047 Uiso 0.1 1 calc R U P B 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 C2 1.392(7) . ?
C1 C6 1.416(8) . ?
C1 P1 1.802(6) . ?
C2 C3 1.360(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.408(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.371(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C12 1.396(7) . ?
C7 P1 1.814(4) . ?
C8 C9 1.382(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.364(9) . ?
C13 C18 1.421(8) . ?
C13 P1 1.814(5) . ?
C14 C15 1.405(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.365(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.357(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 F3 1.313(7) . ?
C19 F2 1.319(7) . ?
C19 F1 1.332(7) . ?
C19 S1 1.825(7) . ?
C20 O1 1.219(6) . ?
C20 C28 1.480(6) . ?
C20 C21 1.541(7) . ?
C21 N1 1.275(6) . ?
C21 C22 1.480(6) . ?
C22 C23 1.368(8) . ?
C22 C27 1.420(7) . ?
C23 C24 1.410(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.421(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.408(6) . ?
C26 C31 1.416(8) . ?
C27 C28 1.404(7) . ?
C28 C29 1.373(7) . ?
C29 C30 1.409(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.360(8) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C35 C36 1.507(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.524(8) . ?
C36 C37 1.524(8) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.399(7) . ?
C38 C39 1.405(6) . ?
C38 N1 1.449(7) . ?
C39 C40 1.395(8) . ?
C40 C41 1.381(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(9) . ?
C42 H42A 0.9500 . ?
C43 C33B 1.530(7) . ?
C43 C33A 1.530(7) . ?
N1 Au1 2.099(4) . ?
O2 S1 1.452(5) . ?
O3 S1 1.422(5) . ?
O4 S1 1.438(4) . ?
P1 Au1 2.2397(12) . ?
Cl1 C44B 1.64(2) . ?
Cl1 C44A 1.64(2) . ?
C32A C33A 1.52(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C34A C33A 1.65(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C33A H33A 1.0000 . ?
C32B C33B 1.545(11) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B C33B 1.465(12) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C33B H33B 1.0000 . ?
Cl2A C44A 1.76(3) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
Cl2B C44B 1.69(4) . ?
C44B H44C 0.9900 . ?
C44B H44D 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
C2 C1 C6 118.4(6) . . ?
C2 C1 P1 120.9(4) . . ?
C6 C1 P1 120.7(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 P1 117.1(4) . . ?
C12 C7 P1 122.4(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
C14 C13 C18 119.2(6) . . ?
C14 C13 P1 118.8(4) . . ?
C18 C13 P1 122.0(5) . . ?
C13 C14 C15 120.7(7) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C17 C16 C15 121.9(7) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.0(7) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
F3 C19 F2 106.4(6) . . ?
F3 C19 F1 104.0(5) . . ?
F2 C19 F1 108.0(5) . . ?
F3 C19 S1 112.5(4) . . ?
F2 C19 S1 112.7(4) . . ?
F1 C19 S1 112.7(5) . . ?
O1 C20 C28 129.5(5) . . ?
O1 C20 C21 123.9(4) . . ?
C28 C20 C21 106.3(4) . . ?
N1 C21 C22 131.8(5) . . ?
N1 C21 C20 121.3(4) . . ?
C22 C21 C20 106.9(4) . . ?
C23 C22 C27 119.8(4) . . ?
C23 C22 C21 135.0(5) . . ?
C27 C22 C21 105.2(4) . . ?
C22 C23 C24 117.4(5) . . ?
C22 C23 H23A 121.3 . . ?
C24 C23 H23A 121.3 . . ?
C25 C24 C23 123.5(5) . . ?
C25 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C31 116.9(5) . . ?
C27 C26 C25 115.3(5) . . ?
C31 C26 C25 127.8(5) . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 C22 115.5(4) . . ?
C26 C27 C22 123.2(5) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 C20 133.1(5) . . ?
C27 C28 C20 106.0(4) . . ?
C28 C29 C30 117.6(5) . . ?
C28 C29 H29A 121.2 . . ?
C30 C29 H29A 121.2 . . ?
C31 C30 C29 122.6(5) . . ?
C31 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
C30 C31 C26 120.7(5) . . ?
C30 C31 H31A 119.7 . . ?
C26 C31 H31A 119.7 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C39 111.4(5) . . ?
C35 C36 C37 110.4(5) . . ?
C39 C36 C37 112.1(6) . . ?
C35 C36 H36A 107.6 . . ?
C39 C36 H36A 107.6 . . ?
C37 C36 H36A 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 122.2(5) . . ?
C43 C38 N1 118.9(4) . . ?
C39 C38 N1 118.9(5) . . ?
C40 C39 C38 117.2(5) . . ?
C40 C39 C36 121.3(5) . . ?
C38 C39 C36 121.5(5) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C43 120.9(6) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C42 C43 C38 118.1(5) . . ?
C42 C43 C33B 120.4(5) . . ?
C38 C43 C33B 121.4(5) . . ?
C42 C43 C33A 120.4(5) . . ?
C38 C43 C33A 121.4(5) . . ?
C21 N1 C38 118.8(4) . . ?
C21 N1 Au1 124.7(4) . . ?
C38 N1 Au1 116.4(3) . . ?
C1 P1 C7 104.5(3) . . ?
C1 P1 C13 107.2(3) . . ?
C7 P1 C13 106.3(2) . . ?
C1 P1 Au1 112.89(16) . . ?
C7 P1 Au1 112.58(17) . . ?
C13 P1 Au1 112.86(19) . . ?
O3 S1 O4 114.7(3) . . ?
O3 S1 O2 117.9(3) . . ?
O4 S1 O2 113.1(3) . . ?
O3 S1 C19 102.3(3) . . ?
O4 S1 C19 103.7(3) . . ?
O2 S1 C19 102.4(3) . . ?
N1 Au1 P1 175.08(11) . . ?
C33A C32A H32A 109.5 . . ?
C33A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C33A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C33A C43 110.8(11) . . ?
C32A C33A C34A 109.0(17) . . ?
C43 C33A C34A 107.9(11) . . ?
C32A C33A H33A 109.7 . . ?
C43 C33A H33A 109.7 . . ?
C34A C33A H33A 109.7 . . ?
C33B C32B H32D 109.5 . . ?
C33B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C33B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C34B C33B C43 114.6(6) . . ?
C34B C33B C32B 110.7(8) . . ?
C43 C33B C32B 108.7(5) . . ?
C34B C33B H33B 107.5 . . ?
C43 C33B H33B 107.5 . . ?
C32B C33B H33B 107.5 . . ?
Cl1 C44A Cl2A 112.5(15) . . ?
Cl1 C44A H44A 109.1 . . ?
Cl2A C44A H44A 109.1 . . ?
Cl1 C44A H44B 109.1 . . ?
Cl2A C44A H44B 109.1 . . ?
H44A C44A H44B 107.8 . . ?
Cl1 C44B Cl2B 119.5(19) . . ?
Cl1 C44B H44C 107.4 . . ?
Cl2B C44B H44C 107.4 . . ?
Cl1 C44B H44D 107.4 . . ?
Cl2B C44B H44D 107.4 . . ?
H44C C44B H44D 107.0 . . ?

_refine_diff_density_max         1.473
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.152

_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_NS323
_database_code_depnum_ccdc_archive 'CCDC 2258374'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_NS323               
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       1.57 eA-3
RESPONSE: Residual density without any chemical sense
;
# Added during the CSD deposition process: Thursday 24 August 2023 09:24 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.50 H36 Au Cl F3 N2 O3 P S'
_chemical_formula_weight         1011.21

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                   11.1358(4)
_cell_length_b                   11.5238(5)
_cell_length_c                   17.4708(7)
_cell_angle_alpha                104.247(2)
_cell_angle_beta                 95.590(2)
_cell_angle_gamma                104.326(2)
_cell_volume                     2075.31(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3335
_cell_measurement_theta_min      2.2870
_cell_measurement_theta_max      23.9651

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.754
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            22348
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9049
_reflns_number_gt                6839
_reflns_threshold_expression     'I > 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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (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)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9049
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 1.1072(7) 0.9106(7) 0.5469(5) 0.047(2) Uani 1 1 d . . . . .
H01A H 1.122691 0.885653 0.491764 0.071 Uiso 1 1 calc R U . . .
H01B H 1.181054 0.915140 0.584182 0.071 Uiso 1 1 calc R U . . .
H01C H 1.091376 0.992589 0.557755 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6309(5) 0.4434(6) 0.5493(4) 0.0246(13) Uani 1 1 d . . . . .
C3 C 0.9948(6) 0.8164(6) 0.5576(4) 0.0339(16) Uani 1 1 d . . . . .
C4 C 0.8920(6) 0.8501(6) 0.5837(4) 0.0317(15) Uani 1 1 d . . . . .
H4 H 0.890480 0.934437 0.593115 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7899(6) 0.7621(6) 0.5964(4) 0.0273(14) Uani 1 1 d . . . . .
H5 H 0.721141 0.787139 0.616339 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7901(5) 0.6384(6) 0.5797(4) 0.0233(13) Uani 1 1 d . . . . .
C7 C 0.8920(6) 0.6036(6) 0.5541(4) 0.0306(15) Uani 1 1 d . . . . .
H7 H 0.892143 0.518687 0.543235 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9949(6) 0.6918(7) 0.5438(4) 0.0366(17) Uani 1 1 d . . . . .
H8 H 1.065821 0.667107 0.527311 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9673(6) 0.4314(7) 0.7111(4) 0.0366(17) Uani 1 1 d . . . . .
C10 C 1.1184(13) 0.8042(17) 0.8404(8) 0.050(5) Uani 0.5 1 d . . P . .
H10A H 1.118325 0.716969 0.836186 0.061 Uiso 0.5 1 calc R U P . .
H10B H 1.053724 0.822600 0.872778 0.061 Uiso 0.5 1 calc R U P . .
C11 C 0.6355(6) 0.3769(6) 0.4668(4) 0.0268(14) Uani 1 1 d . . . . .
C12 C 0.6976(7) 0.4074(7) 0.4068(4) 0.0365(16) Uani 1 1 d . . . . .
H12 H 0.753947 0.487934 0.415280 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6755(7) 0.3173(8) 0.3336(4) 0.0442(19) Uani 1 1 d . . . . .
H13 H 0.716867 0.339327 0.292068 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5983(7) 0.1994(8) 0.3179(4) 0.0457(19) Uani 1 1 d . . . . .
H01M H 0.589164 0.141032 0.267194 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5303(6) 0.1634(6) 0.3785(4) 0.0338(16) Uani 1 1 d . . . . .
C16 C 0.5518(6) 0.2553(6) 0.4503(4) 0.0263(14) Uani 1 1 d . . . . .
C17 C 0.5324(5) 0.3540(6) 0.5793(4) 0.0245(13) Uani 1 1 d . . . . .
C18 C 0.4891(6) 0.2365(6) 0.5153(4) 0.0266(14) Uani 1 1 d . . . . .
C19 C 0.4080(6) 0.1221(6) 0.5079(4) 0.0336(16) Uani 1 1 d . . . . .
H19 H 0.364911 0.107221 0.550401 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3896(6) 0.0255(7) 0.4350(4) 0.0358(16) Uani 1 1 d . . . . .
H01L H 0.335010 -0.054668 0.430048 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4470(6) 0.0445(7) 0.3732(4) 0.0388(17) Uani 1 1 d . . . . .
H21 H 0.432003 -0.021817 0.325509 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4151(6) 0.3144(6) 0.6801(4) 0.0284(14) Uani 1 1 d . . . . .
C23 C 0.4528(6) 0.2690(8) 0.7406(4) 0.0422(19) Uani 1 1 d . . . . .
H01D H 0.539356 0.280509 0.758421 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3594(7) 0.2047(8) 0.7756(5) 0.055(2) Uani 1 1 d . . . . .
H01J H 0.383326 0.172737 0.818093 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1309(9) 0.1312(12) 0.7919(6) 0.093(4) Uani 1 1 d . . . . .
H01P H 0.107571 0.198300 0.828304 0.139 Uiso 1 1 calc R U . . .
H01Q H 0.162990 0.081474 0.822715 0.139 Uiso 1 1 calc R U . . .
H01R H 0.056931 0.077621 0.752646 0.139 Uiso 1 1 calc R U . . .
C26 C 0.2313(7) 0.1866(9) 0.7490(5) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.2002(6) 0.2303(7) 0.6858(5) 0.0410(18) Uani 1 1 d . . . . .
H27 H 0.114009 0.217176 0.665832 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2897(6) 0.2918(6) 0.6510(4) 0.0363(16) Uani 1 1 d . . . . .
H01H H 0.265576 0.319383 0.606483 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5359(5) 0.6521(6) 0.8963(4) 0.0277(14) Uani 1 1 d . . . . .
C30 C 0.5483(6) 0.6789(6) 0.9783(4) 0.0318(15) Uani 1 1 d . . . . .
H30 H 0.626267 0.729394 1.010403 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4488(7) 0.6334(7) 1.0150(5) 0.0403(17) Uani 1 1 d . . . . .
H01E H 0.458346 0.653258 1.071797 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3351(7) 0.5583(7) 0.9677(5) 0.047(2) Uani 1 1 d . . . . .
H01F H 0.265820 0.527728 0.991969 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3234(7) 0.5287(8) 0.8860(5) 0.050(2) Uani 1 1 d . . . . .
H01O H 0.246261 0.475699 0.853948 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4219(6) 0.5746(7) 0.8493(4) 0.0377(17) Uani 1 1 d . . . . .
H34 H 0.412288 0.553569 0.792557 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8037(6) 0.7136(6) 0.9086(4) 0.0279(14) Uani 1 1 d . . . . .
C36 C 0.8704(6) 0.8181(7) 0.9693(4) 0.0338(16) Uani 1 1 d . . . . .
H36 H 0.844294 0.892122 0.978657 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9758(7) 0.8141(7) 1.0165(5) 0.0436(19) Uani 1 1 d . . . . .
H01N H 1.022325 0.885949 1.058210 0.052 Uiso 1 1 calc R U . . .
C38 C 1.0140(7) 0.7063(8) 1.0036(5) 0.0438(19) Uani 1 1 d . . . . .
H01K H 1.084938 0.703849 1.037381 0.053 Uiso 1 1 calc R U . . .
C39 C 0.9489(7) 0.6016(7) 0.9413(4) 0.0387(17) Uani 1 1 d . . . . .
H39 H 0.976583 0.528458 0.930992 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8421(6) 0.6056(6) 0.8940(4) 0.0318(15) Uani 1 1 d . . . . .
H40 H 0.795680 0.534215 0.851915 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6697(6) 0.8711(6) 0.8536(4) 0.0284(14) Uani 1 1 d . . . . .
C42 C 0.7496(6) 0.9333(6) 0.8107(4) 0.0317(15) Uani 1 1 d . . . . .
H42 H 0.798940 0.890932 0.779278 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7577(6) 1.0559(7) 0.8134(4) 0.0343(16) Uani 1 1 d . . . . .
H43 H 0.814122 1.097644 0.784949 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6838(7) 1.1190(7) 0.8576(4) 0.0412(18) Uani 1 1 d . . . . .
H01I H 0.687940 1.202643 0.858565 0.049 Uiso 1 1 calc R U . . .
C45 C 0.6039(8) 1.0571(7) 0.9003(5) 0.0460(19) Uani 1 1 d . . . . .
H01G H 0.553579 1.099065 0.931089 0.055 Uiso 1 1 calc R U . . .
C46 C 0.5971(7) 0.9342(7) 0.8982(4) 0.0376(17) Uani 1 1 d . . . . .
H46 H 0.542107 0.893065 0.927705 0.045 Uiso 1 1 calc R U . . .
N1 N 0.6869(5) 0.5516(5) 0.5975(3) 0.0241(11) Uani 1 1 d . . . . .
N2 N 0.5087(5) 0.3908(5) 0.6493(3) 0.0263(12) Uani 1 1 d . . . . .
O1 O 0.7630(4) 0.3162(5) 0.7451(3) 0.0468(14) Uani 1 1 d . . . . .
O2 O 0.7777(5) 0.3023(5) 0.6051(3) 0.0471(13) Uani 1 1 d . . . . .
O3 O 0.8879(4) 0.1922(4) 0.6761(3) 0.0384(12) Uani 1 1 d . . . . .
F1 F 1.0450(4) 0.4313(4) 0.6573(3) 0.0569(13) Uani 1 1 d . . . . .
F2 F 1.0368(4) 0.4395(4) 0.7803(3) 0.0603(13) Uani 1 1 d . . . . .
F3 F 0.9326(4) 0.5361(4) 0.7217(3) 0.0518(12) Uani 1 1 d . . . . .
P1 P 0.66227(15) 0.71004(16) 0.84498(10) 0.0260(4) Uani 1 1 d . . . . .
S1 S 0.83373(14) 0.29433(16) 0.68113(11) 0.0311(4) Uani 1 1 d . . . . .
Au1 Au 0.64547(2) 0.60046(3) 0.71931(2) 0.03127(10) Uani 1 1 d . . . . .
Cl2 Cl 1.0767(4) 0.8150(3) 0.7488(2) 0.0489(10) Uani 0.5 1 d . . P . .
Cl3 Cl 1.2636(4) 0.9015(5) 0.8911(3) 0.0691(14) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.502(9) . ?
C1 H01A 0.9800 . ?
C1 H01B 0.9800 . ?
C1 H01C 0.9800 . ?
C2 N1 1.284(8) . ?
C2 C11 1.468(9) . ?
C2 C17 1.535(8) . ?
C3 C4 1.380(9) . ?
C3 C8 1.397(10) . ?
C4 C5 1.400(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(9) . ?
C6 N1 1.439(7) . ?
C7 C8 1.390(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 F3 1.332(8) . ?
C9 F1 1.338(8) . ?
C9 F2 1.339(8) . ?
C9 S1 1.805(7) . ?
C10 Cl2 1.665(14) . ?
C10 Cl3 1.729(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.379(9) . ?
C11 C16 1.421(9) . ?
C12 C13 1.390(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.444(10) . ?
C14 H01M 0.9500 . ?
C15 C16 1.383(9) . ?
C15 C21 1.428(10) . ?
C16 C18 1.423(9) . ?
C17 N2 1.269(8) . ?
C17 C18 1.464(9) . ?
C18 C19 1.369(9) . ?
C19 C20 1.429(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.342(10) . ?
C20 H01L 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.364(9) . ?
C22 C28 1.375(9) . ?
C22 N2 1.427(8) . ?
C23 C24 1.404(10) . ?
C23 H01D 0.9500 . ?
C24 C26 1.404(10) . ?
C24 H01J 0.9500 . ?
C25 C26 1.505(10) . ?
C25 H01P 0.9800 . ?
C25 H01Q 0.9800 . ?
C25 H01R 0.9800 . ?
C26 C27 1.370(11) . ?
C27 C28 1.359(10) . ?
C27 H27 0.9500 . ?
C28 H01H 0.9500 . ?
C29 C30 1.374(9) . ?
C29 C34 1.399(9) . ?
C29 P1 1.819(6) . ?
C30 C31 1.389(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(11) . ?
C31 H01E 0.9500 . ?
C32 C33 1.368(11) . ?
C32 H01F 0.9500 . ?
C33 C34 1.382(10) . ?
C33 H01O 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.379(9) . ?
C35 C40 1.388(9) . ?
C35 P1 1.822(6) . ?
C36 C37 1.384(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(11) . ?
C37 H01N 0.9500 . ?
C38 C39 1.390(10) . ?
C38 H01K 0.9500 . ?
C39 C40 1.397(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.388(9) . ?
C41 C42 1.395(9) . ?
C41 P1 1.804(7) . ?
C42 C43 1.382(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(10) . ?
C44 H01I 0.9500 . ?
C45 C46 1.390(10) . ?
C45 H01G 0.9500 . ?
C46 H46 0.9500 . ?
N1 Au1 2.189(5) . ?
N2 Au1 2.452(5) . ?
O1 S1 1.437(5) . ?
O2 S1 1.445(5) . ?
O3 S1 1.438(5) . ?
P1 Au1 2.2111(17) . ?

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
C3 C1 H01A 109.5 . . ?
C3 C1 H01B 109.5 . . ?
H01A C1 H01B 109.5 . . ?
C3 C1 H01C 109.5 . . ?
H01A C1 H01C 109.5 . . ?
H01B C1 H01C 109.5 . . ?
N1 C2 C11 135.7(6) . . ?
N1 C2 C17 117.8(5) . . ?
C11 C2 C17 106.5(5) . . ?
C4 C3 C8 118.5(6) . . ?
C4 C3 C1 121.7(7) . . ?
C8 C3 C1 119.8(7) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.1(6) . . ?
C7 C6 N1 121.7(6) . . ?
C5 C6 N1 117.9(6) . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.5(7) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
F3 C9 F1 107.6(6) . . ?
F3 C9 F2 106.9(6) . . ?
F1 C9 F2 106.0(6) . . ?
F3 C9 S1 112.0(5) . . ?
F1 C9 S1 112.2(5) . . ?
F2 C9 S1 111.8(5) . . ?
Cl2 C10 Cl3 115.6(8) . . ?
Cl2 C10 H10A 108.4 . . ?
Cl3 C10 H10A 108.4 . . ?
Cl2 C10 H10B 108.4 . . ?
Cl3 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C16 118.2(6) . . ?
C12 C11 C2 135.0(6) . . ?
C16 C11 C2 106.7(5) . . ?
C11 C12 C13 118.2(7) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 124.1(7) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H01M 120.1 . . ?
C15 C14 H01M 120.1 . . ?
C16 C15 C21 117.2(6) . . ?
C16 C15 C14 115.2(6) . . ?
C21 C15 C14 127.6(7) . . ?
C15 C16 C11 124.5(6) . . ?
C15 C16 C18 122.4(6) . . ?
C11 C16 C18 113.2(6) . . ?
N2 C17 C18 134.4(6) . . ?
N2 C17 C2 119.0(5) . . ?
C18 C17 C2 106.6(5) . . ?
C19 C18 C16 119.0(6) . . ?
C19 C18 C17 134.1(6) . . ?
C16 C18 C17 106.8(5) . . ?
C18 C19 C20 118.7(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 122.0(7) . . ?
C21 C20 H01L 119.0 . . ?
C19 C20 H01L 119.0 . . ?
C20 C21 C15 120.6(7) . . ?
C20 C21 H21 119.7 . . ?
C15 C21 H21 119.7 . . ?
C23 C22 C28 121.2(6) . . ?
C23 C22 N2 118.6(6) . . ?
C28 C22 N2 120.2(6) . . ?
C22 C23 C24 117.8(7) . . ?
C22 C23 H01D 121.1 . . ?
C24 C23 H01D 121.1 . . ?
C26 C24 C23 121.3(7) . . ?
C26 C24 H01J 119.4 . . ?
C23 C24 H01J 119.4 . . ?
C26 C25 H01P 109.5 . . ?
C26 C25 H01Q 109.5 . . ?
H01P C25 H01Q 109.5 . . ?
C26 C25 H01R 109.5 . . ?
H01P C25 H01R 109.5 . . ?
H01Q C25 H01R 109.5 . . ?
C27 C26 C24 117.7(6) . . ?
C27 C26 C25 120.3(8) . . ?
C24 C26 C25 121.8(8) . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C22 120.3(7) . . ?
C27 C28 H01H 119.9 . . ?
C22 C28 H01H 119.9 . . ?
C30 C29 C34 119.0(6) . . ?
C30 C29 P1 123.1(5) . . ?
C34 C29 P1 117.8(5) . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 119.2(7) . . ?
C30 C31 H01E 120.4 . . ?
C32 C31 H01E 120.4 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H01F 120.1 . . ?
C31 C32 H01F 120.1 . . ?
C32 C33 C34 121.1(7) . . ?
C32 C33 H01O 119.5 . . ?
C34 C33 H01O 119.5 . . ?
C33 C34 C29 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C36 C35 C40 120.6(6) . . ?
C36 C35 P1 122.2(5) . . ?
C40 C35 P1 117.2(5) . . ?
C35 C36 C37 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H01N 119.7 . . ?
C38 C37 H01N 119.7 . . ?
C37 C38 C39 120.3(7) . . ?
C37 C38 H01K 119.9 . . ?
C39 C38 H01K 119.9 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 120.1(6) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C46 C41 C42 118.6(6) . . ?
C46 C41 P1 123.5(5) . . ?
C42 C41 P1 117.9(5) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 118.8(7) . . ?
C45 C44 H01I 120.6 . . ?
C43 C44 H01I 120.6 . . ?
C44 C45 C46 120.5(7) . . ?
C44 C45 H01G 119.7 . . ?
C46 C45 H01G 119.7 . . ?
C41 C46 C45 120.7(7) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C2 N1 C6 123.0(5) . . ?
C2 N1 Au1 119.9(4) . . ?
C6 N1 Au1 116.5(4) . . ?
C17 N2 C22 121.9(5) . . ?
C17 N2 Au1 110.9(4) . . ?
C22 N2 Au1 127.2(4) . . ?
C41 P1 C29 106.5(3) . . ?
C41 P1 C35 105.7(3) . . ?
C29 P1 C35 103.7(3) . . ?
C41 P1 Au1 112.2(2) . . ?
C29 P1 Au1 115.0(2) . . ?
C35 P1 Au1 112.9(2) . . ?
O1 S1 O3 115.2(3) . . ?
O1 S1 O2 115.4(3) . . ?
O3 S1 O2 114.8(3) . . ?
O1 S1 C9 102.5(3) . . ?
O3 S1 C9 104.3(3) . . ?
O2 S1 C9 101.9(3) . . ?
N1 Au1 P1 158.75(14) . . ?
N1 Au1 N2 72.36(18) . . ?
P1 Au1 N2 128.81(13) . . ?

_refine_diff_density_max         1.823
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.157

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_ns326
_database_code_depnum_ccdc_archive 'CCDC 2258373'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-09-07 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            'C45 H35 Au F3 N2 O3 P S'
_chemical_formula_weight         968.74

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'

_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                   10.3238(4)
_cell_length_b                   12.2164(5)
_cell_length_c                   17.0788(8)
_cell_angle_alpha                92.8900(10)
_cell_angle_beta                 96.3600(10)
_cell_angle_gamma                114.0330(10)
_cell_volume                     1944.28(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5848
_cell_measurement_theta_min      2.1910
_cell_measurement_theta_max      25.8461

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.937
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            22427
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8575
_reflns_number_gt                6796
_reflns_threshold_expression     'I > 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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8575
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_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 0.4665(6) 0.7270(6) 0.3923(4) 0.0424(14) Uani 1 1 d . . . . .
H1 H 0.418688 0.729530 0.342046 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4636(6) 0.7971(6) 0.4553(4) 0.0441(15) Uani 1 1 d . . . . .
H2 H 0.413247 0.846863 0.449625 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5349(5) 0.7950(5) 0.5278(4) 0.0383(14) Uani 1 1 d . . . . .
H3 H 0.531196 0.842161 0.572734 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6130(5) 0.7246(4) 0.5365(3) 0.0267(11) Uani 1 1 d . . . . .
C5 C 0.6857(7) 0.5697(6) 0.4791(4) 0.0520(17) Uani 1 1 d . . . . .
H01A H 0.785665 0.613597 0.471031 0.078 Uiso 1 1 calc R U . . .
H01B H 0.637930 0.500443 0.438705 0.078 Uiso 1 1 calc R U . . .
H01C H 0.682639 0.541314 0.531822 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6123(6) 0.6496(5) 0.4728(3) 0.0364(13) Uani 1 1 d . . . . .
C7 C 0.5357(6) 0.6525(5) 0.3981(4) 0.0428(15) Uani 1 1 d . . . . .
H7 H 0.533029 0.602829 0.352791 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8164(5) 0.7692(4) 0.6335(3) 0.0255(11) Uani 1 1 d . . . . .
C9 C 0.9367(5) 0.8254(4) 0.5877(3) 0.0282(11) Uani 1 1 d . . . . .
C10 C 0.9461(6) 0.8460(5) 0.5104(3) 0.0326(12) Uani 1 1 d . . . . .
H10 H 0.862632 0.826808 0.473063 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0860(6) 0.8976(5) 0.4875(4) 0.0419(15) Uani 1 1 d . . . . .
H11 H 1.094804 0.909423 0.433486 0.050 Uiso 1 1 calc R U . . .
C12 C 1.2081(6) 0.9307(5) 0.5414(4) 0.0440(15) Uani 1 1 d . . . . .
H01D H 1.299003 0.966168 0.523908 0.053 Uiso 1 1 calc R U . . .
C13 C 1.2013(5) 0.9131(5) 0.6216(4) 0.0362(13) Uani 1 1 d . . . . .
C14 C 1.0622(6) 0.8592(5) 0.6432(3) 0.0318(12) Uani 1 1 d . . . . .
C15 C 0.8820(5) 0.7689(5) 0.7168(3) 0.0286(11) Uani 1 1 d . . . . .
C16 C 1.0373(5) 0.8299(5) 0.7211(3) 0.0315(12) Uani 1 1 d . . . . .
C17 C 1.1524(6) 0.8563(5) 0.7789(4) 0.0399(14) Uani 1 1 d . . . . .
H17 H 1.138923 0.838107 0.831578 0.048 Uiso 1 1 calc R U . . .
C18 C 1.2925(6) 0.9118(5) 0.7575(4) 0.0440(15) Uani 1 1 d . . . . .
H18 H 1.372515 0.930132 0.797230 0.053 Uiso 1 1 calc R U . . .
C19 C 1.3170(6) 0.9397(5) 0.6829(4) 0.0443(16) Uani 1 1 d . . . . .
H19 H 1.412591 0.977370 0.671799 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8404(6) 0.7106(6) 0.8470(3) 0.0415(15) Uani 1 1 d . . . . .
C21 C 0.8917(7) 0.8206(7) 0.8979(4) 0.0591(19) Uani 1 1 d . . . . .
H01I H 0.909307 0.895221 0.877173 0.071 Uiso 1 1 calc R U . . .
C22 C 0.9151(8) 0.8141(8) 0.9794(5) 0.071(2) Uani 1 1 d . . . . .
H01J H 0.947722 0.884919 1.015361 0.085 Uiso 1 1 calc R U . . .
C23 C 0.8909(7) 0.7059(8) 1.0069(5) 0.067(2) Uani 1 1 d . . . . .
H01O H 0.909882 0.703006 1.062245 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8399(7) 0.6008(8) 0.9573(4) 0.063(2) Uani 1 1 d . . . . .
H01K H 0.822012 0.526677 0.978902 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8139(6) 0.6018(6) 0.8743(4) 0.0492(16) Uani 1 1 d . . . . .
C26 C 0.7585(9) 0.4929(7) 0.8213(5) 0.068(2) Uani 1 1 d . . . . .
H01L H 0.677594 0.490223 0.784035 0.102 Uiso 1 1 calc R U . . .
H01M H 0.726148 0.423190 0.851758 0.102 Uiso 1 1 calc R U . . .
H01N H 0.833913 0.491060 0.791786 0.102 Uiso 1 1 calc R U . . .
C27 C 0.3456(6) 0.4307(5) 0.8057(3) 0.0316(12) Uani 1 1 d . . . . .
C28 C 0.4198(7) 0.4371(5) 0.8796(4) 0.0423(14) Uani 1 1 d . . . . .
H28 H 0.467557 0.512321 0.911239 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4248(8) 0.3346(6) 0.9076(4) 0.0552(18) Uani 1 1 d . . . . .
H29 H 0.474863 0.339537 0.958673 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3578(8) 0.2255(6) 0.8620(4) 0.0576(19) Uani 1 1 d . . . . .
H30 H 0.362137 0.155305 0.881296 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2856(8) 0.2186(6) 0.7895(4) 0.0539(18) Uani 1 1 d . . . . .
H31 H 0.237506 0.142728 0.758593 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2806(7) 0.3195(5) 0.7598(4) 0.0469(15) Uani 1 1 d . . . . .
H32 H 0.232673 0.313399 0.707861 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1817(6) 0.5302(5) 0.7052(3) 0.0312(12) Uani 1 1 d . . . . .
C34 C 0.0580(6) 0.4321(6) 0.7144(4) 0.0461(16) Uani 1 1 d . . . . .
H01F H 0.060225 0.384005 0.756129 0.055 Uiso 1 1 calc R U . . .
C35 C -0.0686(6) 0.4022(6) 0.6644(4) 0.0522(17) Uani 1 1 d . . . . .
H01G H -0.151866 0.332851 0.670340 0.063 Uiso 1 1 calc R U . . .
C36 C -0.0721(6) 0.4750(6) 0.6056(4) 0.0458(15) Uani 1 1 d . . . . .
H36 H -0.158569 0.455105 0.570672 0.055 Uiso 1 1 calc R U . . .
C37 C 0.0479(6) 0.5757(5) 0.5970(4) 0.0389(14) Uani 1 1 d . . . . .
H37 H 0.043197 0.626608 0.557565 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1750(6) 0.6029(5) 0.6457(3) 0.0331(12) Uani 1 1 d . . . . .
H38 H 0.258442 0.671383 0.638692 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3612(6) 0.6670(5) 0.8511(3) 0.0306(12) Uani 1 1 d . . . . .
C40 C 0.4897(6) 0.7654(5) 0.8786(3) 0.0350(13) Uani 1 1 d . . . . .
H40 H 0.571109 0.780412 0.852566 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4993(8) 0.8421(5) 0.9443(4) 0.0468(16) Uani 1 1 d . . . . .
H41 H 0.587408 0.908963 0.963286 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3821(8) 0.8212(6) 0.9814(4) 0.0536(18) Uani 1 1 d . . . . .
H42 H 0.388672 0.873848 1.025986 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2541(8) 0.7234(6) 0.9543(4) 0.0533(18) Uani 1 1 d . . . . .
H01H H 0.173448 0.709426 0.980796 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2411(7) 0.6458(5) 0.8892(4) 0.0421(15) Uani 1 1 d . . . . .
H01E H 0.152472 0.579293 0.870734 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7613(6) 1.1266(5) 0.8105(4) 0.0378(14) Uani 1 1 d . . . . .
N1 N 0.6801(4) 0.7250(4) 0.6153(2) 0.0245(9) Uani 1 1 d . . . . .
N2 N 0.7969(5) 0.7128(4) 0.7650(3) 0.0349(11) Uani 1 1 d . . . . .
O1 O 0.6387(5) 0.9176(4) 0.7364(3) 0.0589(13) Uani 1 1 d . . . . .
O2 O 0.8887(5) 1.0325(6) 0.7269(3) 0.0765(16) Uani 1 1 d . . . . .
O3 O 0.7091(5) 1.0916(4) 0.6635(3) 0.0569(12) Uani 1 1 d . . . . .
F1 F 0.7939(5) 1.0795(4) 0.8794(2) 0.0724(12) Uani 1 1 d . . . . .
F2 F 0.6416(5) 1.1338(4) 0.8197(3) 0.0749(13) Uani 1 1 d . . . . .
F3 F 0.8641(5) 1.2376(4) 0.8181(3) 0.0778(13) Uani 1 1 d . . . . .
P1 P 0.35299(14) 0.56867(12) 0.76606(8) 0.0275(3) Uani 1 1 d . . . . .
S1 S 0.75053(16) 1.03119(13) 0.72444(9) 0.0393(3) Uani 1 1 d . . . . .
Au1 Au 0.53921(2) 0.65268(2) 0.70126(2) 0.02918(8) 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 C2 1.352(9) . ?
C1 C7 1.367(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(8) . ?
C3 H3 0.9500 . ?
C4 C6 1.385(7) . ?
C4 N1 1.442(6) . ?
C5 C6 1.460(8) . ?
C5 H01A 0.9800 . ?
C5 H01B 0.9800 . ?
C5 H01C 0.9800 . ?
C6 C7 1.434(8) . ?
C7 H7 0.9500 . ?
C8 N1 1.279(6) . ?
C8 C9 1.483(7) . ?
C8 C15 1.508(7) . ?
C9 C10 1.363(7) . ?
C9 C14 1.414(8) . ?
C10 C11 1.430(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(9) . ?
C12 H01D 0.9500 . ?
C13 C14 1.414(7) . ?
C13 C19 1.414(8) . ?
C14 C16 1.420(8) . ?
C15 N2 1.282(7) . ?
C15 C16 1.459(7) . ?
C16 C17 1.372(8) . ?
C17 C18 1.424(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.361(9) . ?
C20 C21 1.429(10) . ?
C20 N2 1.427(7) . ?
C21 C22 1.397(10) . ?
C21 H01I 0.9500 . ?
C22 C23 1.360(11) . ?
C22 H01J 0.9500 . ?
C23 C24 1.373(11) . ?
C23 H01O 0.9500 . ?
C24 C25 1.415(9) . ?
C24 H01K 0.9500 . ?
C25 C26 1.435(10) . ?
C26 H01L 0.9800 . ?
C26 H01M 0.9800 . ?
C26 H01N 0.9800 . ?
C27 C28 1.383(8) . ?
C27 C32 1.395(8) . ?
C27 P1 1.824(5) . ?
C28 C29 1.381(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.353(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.381(7) . ?
C33 C38 1.398(7) . ?
C33 P1 1.815(5) . ?
C34 C35 1.380(8) . ?
C34 H01F 0.9500 . ?
C35 C36 1.382(9) . ?
C35 H01G 0.9500 . ?
C36 C37 1.374(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.390(8) . ?
C39 C44 1.401(7) . ?
C39 P1 1.809(5) . ?
C40 C41 1.393(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(9) . ?
C43 H01H 0.9500 . ?
C44 H01E 0.9500 . ?
C45 F2 1.300(6) . ?
C45 F3 1.327(6) . ?
C45 F1 1.403(7) . ?
C45 S1 1.793(6) . ?
N1 Au1 2.147(4) . ?
N2 Au1 2.547(4) . ?
O1 S1 1.441(5) . ?
O2 S1 1.415(4) . ?
O3 S1 1.431(4) . ?
P1 Au1 2.2256(13) . ?

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 C7 122.5(6) . . ?
C2 C1 H1 118.8 . . ?
C7 C1 H1 118.8 . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C6 C4 C3 120.2(5) . . ?
C6 C4 N1 122.3(5) . . ?
C3 C4 N1 117.2(5) . . ?
C6 C5 H01A 109.5 . . ?
C6 C5 H01B 109.5 . . ?
H01A C5 H01B 109.5 . . ?
C6 C5 H01C 109.5 . . ?
H01A C5 H01C 109.5 . . ?
H01B C5 H01C 109.5 . . ?
C4 C6 C7 117.3(5) . . ?
C4 C6 C5 122.8(5) . . ?
C7 C6 C5 119.9(5) . . ?
C1 C7 C6 119.9(6) . . ?
C1 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N1 C8 C9 133.2(5) . . ?
N1 C8 C15 119.9(4) . . ?
C9 C8 C15 106.8(4) . . ?
C10 C9 C14 120.4(5) . . ?
C10 C9 C8 134.5(5) . . ?
C14 C9 C8 105.1(5) . . ?
C9 C10 C11 117.6(5) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C12 C11 C10 122.0(6) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H01D 119.3 . . ?
C13 C12 H01D 119.3 . . ?
C12 C13 C14 116.1(5) . . ?
C12 C13 C19 127.6(5) . . ?
C14 C13 C19 116.4(6) . . ?
C9 C14 C13 122.4(5) . . ?
C9 C14 C16 114.7(5) . . ?
C13 C14 C16 122.8(5) . . ?
N2 C15 C16 134.5(5) . . ?
N2 C15 C8 117.5(4) . . ?
C16 C15 C8 107.8(4) . . ?
C17 C16 C14 119.1(5) . . ?
C17 C16 C15 135.3(5) . . ?
C14 C16 C15 105.5(5) . . ?
C16 C17 C18 118.2(6) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 123.0(6) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C18 C19 C13 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C13 C19 H19 119.7 . . ?
C25 C20 C21 123.1(6) . . ?
C25 C20 N2 118.3(6) . . ?
C21 C20 N2 118.1(6) . . ?
C22 C21 C20 117.5(7) . . ?
C22 C21 H01I 121.2 . . ?
C20 C21 H01I 121.2 . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H01J 120.2 . . ?
C21 C22 H01J 120.2 . . ?
C22 C23 C24 122.2(7) . . ?
C22 C23 H01O 118.9 . . ?
C24 C23 H01O 118.9 . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H01K 119.7 . . ?
C25 C24 H01K 119.7 . . ?
C20 C25 C24 116.9(7) . . ?
C20 C25 C26 121.4(6) . . ?
C24 C25 C26 121.7(7) . . ?
C25 C26 H01L 109.5 . . ?
C25 C26 H01M 109.5 . . ?
H01L C26 H01M 109.5 . . ?
C25 C26 H01N 109.5 . . ?
H01L C26 H01N 109.5 . . ?
H01M C26 H01N 109.5 . . ?
C28 C27 C32 118.3(5) . . ?
C28 C27 P1 119.7(4) . . ?
C32 C27 P1 121.6(4) . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.6(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 120.1(6) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C34 C33 C38 118.4(5) . . ?
C34 C33 P1 123.3(4) . . ?
C38 C33 P1 118.3(4) . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 H01F 119.2 . . ?
C35 C34 H01F 119.2 . . ?
C34 C35 C36 118.9(6) . . ?
C34 C35 H01G 120.6 . . ?
C36 C35 H01G 120.6 . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.3(5) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 119.8(5) . . ?
C40 C39 P1 118.9(4) . . ?
C44 C39 P1 121.3(5) . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.1(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H01H 119.4 . . ?
C42 C43 H01H 119.4 . . ?
C43 C44 C39 118.8(6) . . ?
C43 C44 H01E 120.6 . . ?
C39 C44 H01E 120.6 . . ?
F2 C45 F3 108.2(5) . . ?
F2 C45 F1 103.6(5) . . ?
F3 C45 F1 103.3(5) . . ?
F2 C45 S1 114.3(4) . . ?
F3 C45 S1 116.0(4) . . ?
F1 C45 S1 110.2(4) . . ?
C8 N1 C4 121.7(4) . . ?
C8 N1 Au1 121.8(3) . . ?
C4 N1 Au1 116.5(3) . . ?
C15 N2 C20 124.5(5) . . ?
C15 N2 Au1 109.1(3) . . ?
C20 N2 Au1 124.8(3) . . ?
C39 P1 C33 106.8(2) . . ?
C39 P1 C27 105.2(2) . . ?
C33 P1 C27 106.8(3) . . ?
C39 P1 Au1 111.78(18) . . ?
C33 P1 Au1 113.24(18) . . ?
C27 P1 Au1 112.53(17) . . ?
O2 S1 O3 116.5(3) . . ?
O2 S1 O1 115.3(3) . . ?
O3 S1 O1 114.1(3) . . ?
O2 S1 C45 105.4(3) . . ?
O3 S1 C45 100.3(3) . . ?
O1 S1 C45 102.5(3) . . ?
N1 Au1 P1 166.42(11) . . ?
N1 Au1 N2 70.89(15) . . ?
P1 Au1 N2 122.62(11) . . ?

_refine_diff_density_max         1.260
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.139

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
