# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2auf4
_database_code_depnum_ccdc_archive 'CCDC 2104099'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_date             2021-05-15T22:13:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C37 H24 Au2 F8 P2 S2'
_chemical_formula_weight         1140.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.3221(5)
_cell_length_b                   11.4452(4)
_cell_length_c                   22.9850(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.484(3)
_cell_angle_gamma                90
_cell_volume                     3503.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6696
_cell_measurement_theta_min      3.4965
_cell_measurement_theta_max      29.423

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_F_000             2152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 -4 8 0.1676
-16 -5 -13 0.1549
-13 -8 17 0.1643
-8 -7 25 0.1818
-7 1 -29 0.151
-3 16 6 0.1445
3 -16 -6 0.1445
7 -1 29 0.151
17 6 7 0.1964
18 4 -8 0.1676


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.647
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.187
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.188

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0141639
_diffrn_orient_matrix_ub_12      0.0081961
_diffrn_orient_matrix_ub_13      -0.029674
_diffrn_orient_matrix_ub_21      0.0236804
_diffrn_orient_matrix_ub_22      -0.0534871
_diffrn_orient_matrix_ub_23      -0.0071
_diffrn_orient_matrix_ub_31      -0.0455336
_diffrn_orient_matrix_ub_32      -0.0303017
_diffrn_orient_matrix_ub_33      0.0046109
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_number            20028
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.496
_diffrn_reflns_theta_max         29.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_reflns_Friedel_coverage         0
_reflns_number_total             8358
_reflns_number_gt                6851
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.5274P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8358
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.193

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C7 C 0.7854(4) 0.4744(5) 0.3207(2) 0.0216(12) Uani 1 1 d . . . . .
C12 C 0.8677(4) 0.4613(5) 0.2852(2) 0.0223(12) Uani 1 1 d . . . . .
C11 C 0.8708(4) 0.3769(6) 0.2432(2) 0.0273(14) Uani 1 1 d . . . . .
C10 C 0.7911(5) 0.3056(6) 0.2313(3) 0.0351(16) Uani 1 1 d . . . . .
H10 H 0.792371 0.249352 0.200948 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7096(4) 0.3190(6) 0.2651(3) 0.0373(16) Uani 1 1 d . . . . .
C8 C 0.7063(4) 0.3993(6) 0.3088(3) 0.0276(14) Uani 1 1 d . . . . .
C1 C 0.6134(4) 0.8742(5) 0.4469(2) 0.0263(13) Uani 1 1 d . . . . .
C6 C 0.5704(5) 0.9560(6) 0.4084(3) 0.0314(14) Uani 1 1 d . . . . .
C5 C 0.4683(5) 0.9741(6) 0.4052(3) 0.0370(16) Uani 1 1 d . . . . .
C4 C 0.4049(5) 0.9183(7) 0.4423(3) 0.0416(18) Uani 1 1 d . . . . .
H4 H 0.334843 0.934085 0.441305 0.05 Uiso 1 1 calc R U . . .
C3 C 0.4455(5) 0.8399(7) 0.4804(3) 0.0371(16) Uani 1 1 d . . . . .
C2 C 0.5467(5) 0.8182(6) 0.4821(3) 0.0330(15) Uani 1 1 d . . . . .
C13 C 0.9128(4) 0.5333(5) 0.6000(2) 0.0190(11) Uani 1 1 d . . . . .
H13A H 0.920628 0.494963 0.638449 0.023 Uiso 1 1 calc R U . . .
H13B H 0.980366 0.540074 0.583381 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7149(4) 0.4222(5) 0.5867(2) 0.0190(11) Uani 1 1 d . . . . .
C15 C 0.6291(4) 0.4735(5) 0.5622(3) 0.0273(14) Uani 1 1 d . . . . .
H15 H 0.634222 0.520579 0.528371 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5370(4) 0.4569(6) 0.5865(3) 0.0299(14) Uani 1 1 d . . . . .
H16 H 0.479539 0.495562 0.570544 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5275(4) 0.3844(6) 0.6340(3) 0.0338(15) Uani 1 1 d . . . . .
H17 H 0.463376 0.370254 0.649685 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6130(4) 0.3321(6) 0.6589(3) 0.0309(14) Uani 1 1 d . . . . .
H18 H 0.607651 0.28343 0.692144 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7054(4) 0.3515(5) 0.6349(2) 0.0255(13) Uani 1 1 d . . . . .
H19 H 0.763508 0.315661 0.651789 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8934(4) 0.2978(5) 0.5583(2) 0.0161(11) Uani 1 1 d . . . . .
C21 C 0.9768(4) 0.2750(5) 0.5940(2) 0.0241(13) Uani 1 1 d . . . . .
H21 H 1.008566 0.336231 0.615434 0.029 Uiso 1 1 calc R U . . .
C22 C 1.0130(4) 0.1614(5) 0.5981(3) 0.0274(13) Uani 1 1 d . . . . .
H22 H 1.070402 0.145918 0.622289 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9682(4) 0.0715(5) 0.5683(3) 0.0301(14) Uani 1 1 d . . . . .
H23 H 0.992873 -0.006014 0.572522 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8867(5) 0.0948(6) 0.5319(3) 0.0309(14) Uani 1 1 d . . . . .
H24 H 0.856536 0.033307 0.509897 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8488(4) 0.2061(5) 0.5272(3) 0.0266(13) Uani 1 1 d . . . . .
H25 H 0.791853 0.220726 0.502516 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7776(4) 0.6647(5) 0.6702(2) 0.0230(12) Uani 1 1 d . . . . .
C27 C 0.6824(4) 0.7126(6) 0.6651(3) 0.0327(15) Uani 1 1 d . . . . .
H27 H 0.661672 0.752175 0.630502 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6177(5) 0.7022(7) 0.7111(3) 0.0449(19) Uani 1 1 d . . . . .
H28 H 0.552069 0.734581 0.707844 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6477(5) 0.6455(7) 0.7613(3) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.602765 0.638625 0.79261 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7426(5) 0.5986(6) 0.7664(3) 0.0381(16) Uani 1 1 d . . . . .
H30 H 0.763256 0.560023 0.801272 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8076(5) 0.6075(6) 0.7212(2) 0.0295(14) Uani 1 1 d . . . . .
H31 H 0.872976 0.574625 0.724768 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9689(4) 0.7636(5) 0.6395(2) 0.0187(11) Uani 1 1 d . . . . .
C33 C 0.9571(4) 0.8417(5) 0.6844(2) 0.0237(12) Uani 1 1 d . . . . .
H33 H 0.894065 0.84775 0.702559 0.028 Uiso 1 1 calc R U . . .
C34 C 1.0364(4) 0.9115(5) 0.7031(3) 0.0291(14) Uani 1 1 d . . . . .
H34 H 1.028346 0.963736 0.734746 0.035 Uiso 1 1 calc R U . . .
C35 C 1.1268(4) 0.9053(6) 0.6758(3) 0.0297(14) Uani 1 1 d . . . . .
H35 H 1.18101 0.95403 0.688177 0.036 Uiso 1 1 calc R U . . .
C36 C 1.1389(4) 0.8280(6) 0.6304(3) 0.0289(14) Uani 1 1 d . . . . .
H36 H 1.201905 0.822712 0.612197 0.035 Uiso 1 1 calc R U . . .
C37 C 1.0609(4) 0.7591(5) 0.6114(3) 0.0257(13) Uani 1 1 d . . . . .
H37 H 1.069111 0.708188 0.579256 0.031 Uiso 1 1 calc R U . . .
Au2 Au 0.81225(2) 0.51257(2) 0.46158(2) 0.01872(7) Uani 1 1 d . . . . .
Au1 Au 0.79582(2) 0.75781(2) 0.52820(2) 0.02107(7) Uani 1 1 d . . . . .
F10 F 0.9490(2) 0.5310(3) 0.29310(15) 0.0316(8) Uani 1 1 d . . . . .
F9 F 0.9559(2) 0.3665(4) 0.21239(15) 0.0383(9) Uani 1 1 d . . . . .
F7 F 0.6284(3) 0.2494(4) 0.2552(2) 0.0654(14) Uani 1 1 d . . . . .
F6 F 0.6237(3) 0.4050(4) 0.34072(17) 0.0453(10) Uani 1 1 d . . . . .
F5 F 0.6297(3) 1.0167(3) 0.37275(17) 0.0417(10) Uani 1 1 d . . . . .
F4 F 0.4320(3) 1.0532(4) 0.3663(2) 0.0642(13) Uani 1 1 d . . . . .
F2 F 0.3867(3) 0.7846(4) 0.51825(18) 0.0550(12) Uani 1 1 d . . . . .
F1 F 0.5799(3) 0.7384(4) 0.52125(18) 0.0480(11) Uani 1 1 d . . . . .
P2 P 0.83490(10) 0.43995(13) 0.55226(6) 0.0169(3) Uani 1 1 d . . . . .
P1 P 0.86229(10) 0.67930(13) 0.61032(6) 0.0183(3) Uani 1 1 d . . . . .
S2 S 0.77792(11) 0.58976(13) 0.37114(6) 0.0256(3) Uani 1 1 d . . . . .
S1 S 0.74307(11) 0.85349(14) 0.44481(6) 0.0275(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C7 C8 1.382(8) . ?
C7 C12 1.390(8) . ?
C7 S2 1.762(6) . ?
C12 F10 1.354(6) . ?
C12 C11 1.368(8) . ?
C11 F9 1.357(6) . ?
C11 C10 1.361(9) . ?
C10 C9 1.361(9) . ?
C10 H10 0.95 . ?
C9 F7 1.358(7) . ?
C9 C8 1.362(9) . ?
C8 F6 1.340(6) . ?
C1 C2 1.376(9) . ?
C1 C6 1.400(8) . ?
C1 S1 1.745(6) . ?
C6 F5 1.346(7) . ?
C6 C5 1.377(9) . ?
C5 F4 1.353(8) . ?
C5 C4 1.373(10) . ?
C4 C3 1.356(10) . ?
C4 H4 0.95 . ?
C3 F2 1.344(8) . ?
C3 C2 1.371(9) . ?
C2 F1 1.348(7) . ?
C13 P1 1.819(6) . ?
C13 P2 1.834(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C19 1.379(8) . ?
C14 C15 1.391(8) . ?
C14 P2 1.814(5) . ?
C15 C16 1.374(8) . ?
C15 H15 0.95 . ?
C16 C17 1.379(9) . ?
C16 H16 0.95 . ?
C17 C18 1.396(9) . ?
C17 H17 0.95 . ?
C18 C19 1.380(8) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.389(7) . ?
C20 C25 1.394(8) . ?
C20 P2 1.808(5) . ?
C21 C22 1.389(8) . ?
C21 H21 0.95 . ?
C22 C23 1.365(9) . ?
C22 H22 0.95 . ?
C23 C24 1.379(9) . ?
C23 H23 0.95 . ?
C24 C25 1.374(8) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C27 1.384(8) . ?
C26 C31 1.393(8) . ?
C26 P1 1.809(5) . ?
C27 C28 1.387(9) . ?
C27 H27 0.95 . ?
C28 C29 1.376(10) . ?
C28 H28 0.95 . ?
C29 C30 1.376(10) . ?
C29 H29 0.95 . ?
C30 C31 1.373(8) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.376(8) . ?
C32 C37 1.401(8) . ?
C32 P1 1.830(6) . ?
C33 C34 1.385(8) . ?
C33 H33 0.95 . ?
C34 C35 1.374(8) . ?
C34 H34 0.95 . ?
C35 C36 1.380(8) . ?
C35 H35 0.95 . ?
C36 C37 1.367(8) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
Au2 P2 2.2567(14) . ?
Au2 S2 2.2939(14) . ?
Au2 Au1 3.2076(3) . ?
Au1 P1 2.2511(14) . ?
Au1 S1 2.3014(15) . ?

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
C8 C7 C12 115.2(5) . . ?
C8 C7 S2 122.7(4) . . ?
C12 C7 S2 121.7(4) . . ?
F10 C12 C11 118.1(5) . . ?
F10 C12 C7 119.9(5) . . ?
C11 C12 C7 121.9(5) . . ?
F9 C11 C10 120.0(5) . . ?
F9 C11 C12 118.2(5) . . ?
C10 C11 C12 121.8(5) . . ?
C9 C10 C11 116.6(6) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 H10 121.7 . . ?
F7 C9 C10 118.8(6) . . ?
F7 C9 C8 118.6(6) . . ?
C10 C9 C8 122.6(6) . . ?
F6 C8 C9 118.6(5) . . ?
F6 C8 C7 119.6(5) . . ?
C9 C8 C7 121.8(5) . . ?
C2 C1 C6 115.1(6) . . ?
C2 C1 S1 127.4(5) . . ?
C6 C1 S1 117.6(5) . . ?
F5 C6 C5 119.0(6) . . ?
F5 C6 C1 119.5(5) . . ?
C5 C6 C1 121.5(6) . . ?
F4 C5 C4 120.5(6) . . ?
F4 C5 C6 118.1(6) . . ?
C4 C5 C6 121.3(6) . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
F2 C3 C4 120.0(6) . . ?
F2 C3 C2 119.0(6) . . ?
C4 C3 C2 121.0(6) . . ?
F1 C2 C3 116.6(6) . . ?
F1 C2 C1 120.2(5) . . ?
C3 C2 C1 123.2(6) . . ?
P1 C13 P2 114.1(3) . . ?
P1 C13 H13A 108.7 . . ?
P2 C13 H13A 108.7 . . ?
P1 C13 H13B 108.7 . . ?
P2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 118.8(5) . . ?
C19 C14 P2 121.1(4) . . ?
C15 C14 P2 120.0(4) . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C14 C19 C18 121.1(5) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 119.0(5) . . ?
C21 C20 P2 123.5(4) . . ?
C25 C20 P2 117.4(4) . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C27 C26 C31 120.0(5) . . ?
C27 C26 P1 119.2(5) . . ?
C31 C26 P1 120.9(4) . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 119.9(6) . . ?
C30 C31 H31 120 . . ?
C26 C31 H31 120 . . ?
C33 C32 C37 119.2(5) . . ?
C33 C32 P1 120.9(4) . . ?
C37 C32 P1 119.5(4) . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120 . . ?
C36 C35 H35 120 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 119.9(6) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
P2 Au2 S2 175.97(5) . . ?
P2 Au2 Au1 83.72(4) . . ?
S2 Au2 Au1 94.65(4) . . ?
P1 Au1 S1 173.31(5) . . ?
P1 Au1 Au2 91.19(4) . . ?
S1 Au1 Au2 92.41(4) . . ?
C20 P2 C14 104.4(2) . . ?
C20 P2 C13 104.0(2) . . ?
C14 P2 C13 107.2(2) . . ?
C20 P2 Au2 116.69(17) . . ?
C14 P2 Au2 110.26(18) . . ?
C13 P2 Au2 113.46(19) . . ?
C26 P1 C13 104.7(3) . . ?
C26 P1 C32 105.3(3) . . ?
C13 P1 C32 104.2(2) . . ?
C26 P1 Au1 115.78(19) . . ?
C13 P1 Au1 113.33(18) . . ?
C32 P1 Au1 112.45(18) . . ?
C7 S2 Au2 107.12(19) . . ?
C1 S1 Au1 108.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C7 C12 F10 179.7(5) . . . . ?
S2 C7 C12 F10 6.8(7) . . . . ?
C8 C7 C12 C11 -2.4(8) . . . . ?
S2 C7 C12 C11 -175.3(5) . . . . ?
F10 C12 C11 F9 1.1(8) . . . . ?
C7 C12 C11 F9 -176.8(5) . . . . ?
F10 C12 C11 C10 -178.0(5) . . . . ?
C7 C12 C11 C10 4.1(9) . . . . ?
F9 C11 C10 C9 178.1(6) . . . . ?
C12 C11 C10 C9 -2.8(10) . . . . ?
C11 C10 C9 F7 -179.6(6) . . . . ?
C11 C10 C9 C8 0.1(10) . . . . ?
F7 C9 C8 F6 1.0(10) . . . . ?
C10 C9 C8 F6 -178.7(6) . . . . ?
F7 C9 C8 C7 -178.8(6) . . . . ?
C10 C9 C8 C7 1.4(11) . . . . ?
C12 C7 C8 F6 179.9(5) . . . . ?
S2 C7 C8 F6 -7.3(8) . . . . ?
C12 C7 C8 C9 -0.3(9) . . . . ?
S2 C7 C8 C9 172.6(5) . . . . ?
C2 C1 C6 F5 179.0(5) . . . . ?
S1 C1 C6 F5 -1.5(8) . . . . ?
C2 C1 C6 C5 -2.4(9) . . . . ?
S1 C1 C6 C5 177.0(5) . . . . ?
F5 C6 C5 F4 -0.4(9) . . . . ?
C1 C6 C5 F4 -178.9(6) . . . . ?
F5 C6 C5 C4 -177.1(6) . . . . ?
C1 C6 C5 C4 4.3(10) . . . . ?
F4 C5 C4 C3 180.0(6) . . . . ?
C6 C5 C4 C3 -3.3(10) . . . . ?
C5 C4 C3 F2 178.8(6) . . . . ?
C5 C4 C3 C2 0.7(10) . . . . ?
F2 C3 C2 F1 2.1(9) . . . . ?
C4 C3 C2 F1 -179.7(6) . . . . ?
F2 C3 C2 C1 -177.1(6) . . . . ?
C4 C3 C2 C1 1.1(10) . . . . ?
C6 C1 C2 F1 -179.4(5) . . . . ?
S1 C1 C2 F1 1.2(9) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
S1 C1 C2 C3 -179.6(5) . . . . ?
C19 C14 C15 C16 1.8(9) . . . . ?
P2 C14 C15 C16 177.4(5) . . . . ?
C14 C15 C16 C17 -3.1(10) . . . . ?
C15 C16 C17 C18 2.9(10) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C15 C14 C19 C18 -0.4(9) . . . . ?
P2 C14 C19 C18 -175.9(5) . . . . ?
C17 C18 C19 C14 0.2(9) . . . . ?
C25 C20 C21 C22 -0.4(8) . . . . ?
P2 C20 C21 C22 176.5(4) . . . . ?
C20 C21 C22 C23 -0.6(9) . . . . ?
C21 C22 C23 C24 1.9(9) . . . . ?
C22 C23 C24 C25 -2.2(9) . . . . ?
C23 C24 C25 C20 1.2(9) . . . . ?
C21 C20 C25 C24 0.1(8) . . . . ?
P2 C20 C25 C24 -177.0(4) . . . . ?
C31 C26 C27 C28 -0.4(9) . . . . ?
P1 C26 C27 C28 -179.5(5) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C26 0.4(10) . . . . ?
C27 C26 C31 C30 0.1(9) . . . . ?
P1 C26 C31 C30 179.2(5) . . . . ?
C37 C32 C33 C34 -2.7(8) . . . . ?
P1 C32 C33 C34 -175.0(4) . . . . ?
C32 C33 C34 C35 1.8(9) . . . . ?
C33 C34 C35 C36 -1.0(9) . . . . ?
C34 C35 C36 C37 1.3(10) . . . . ?
C35 C36 C37 C32 -2.3(9) . . . . ?
C33 C32 C37 C36 3.0(9) . . . . ?
P1 C32 C37 C36 175.4(5) . . . . ?
C21 C20 P2 C14 -110.5(5) . . . . ?
C25 C20 P2 C14 66.4(5) . . . . ?
C21 C20 P2 C13 1.7(5) . . . . ?
C25 C20 P2 C13 178.7(4) . . . . ?
C21 C20 P2 Au2 127.5(4) . . . . ?
C25 C20 P2 Au2 -55.6(5) . . . . ?
C19 C14 P2 C20 36.2(5) . . . . ?
C15 C14 P2 C20 -139.2(5) . . . . ?
C19 C14 P2 C13 -73.7(5) . . . . ?
C15 C14 P2 C13 110.8(5) . . . . ?
C19 C14 P2 Au2 162.3(4) . . . . ?
C15 C14 P2 Au2 -13.1(5) . . . . ?
P1 C13 P2 C20 -172.4(3) . . . . ?
P1 C13 P2 C14 -62.1(4) . . . . ?
P1 C13 P2 Au2 59.8(3) . . . . ?
C27 C26 P1 C13 -132.5(5) . . . . ?
C31 C26 P1 C13 48.4(5) . . . . ?
C27 C26 P1 C32 117.9(5) . . . . ?
C31 C26 P1 C32 -61.2(5) . . . . ?
C27 C26 P1 Au1 -6.9(6) . . . . ?
C31 C26 P1 Au1 174.0(4) . . . . ?
P2 C13 P1 C26 86.3(3) . . . . ?
P2 C13 P1 C32 -163.4(3) . . . . ?
P2 C13 P1 Au1 -40.8(3) . . . . ?
C33 C32 P1 C26 -28.1(5) . . . . ?
C37 C32 P1 C26 159.7(5) . . . . ?
C33 C32 P1 C13 -138.0(5) . . . . ?
C37 C32 P1 C13 49.7(5) . . . . ?
C33 C32 P1 Au1 98.8(5) . . . . ?
C37 C32 P1 Au1 -73.4(5) . . . . ?
C8 C7 S2 Au2 83.8(5) . . . . ?
C12 C7 S2 Au2 -103.8(5) . . . . ?
C2 C1 S1 Au1 -16.8(6) . . . . ?
C6 C1 S1 Au1 163.8(4) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_3auf5
_database_code_depnum_ccdc_archive 'CCDC 2104103'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_date             2021-05-15T22:27:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C55 H33 Au3 F15 O P3 S3'
_chemical_formula_weight         1774.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8448(5)
_cell_length_b                   23.3463(14)
_cell_length_c                   21.4117(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.897(5)
_cell_angle_gamma                90
_cell_volume                     5381.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    11320
_cell_measurement_theta_min      3.3619
_cell_measurement_theta_max      29.5271

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.19
_exptl_crystal_F_000             3344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 -28 0.0323
1 -9 28 0.0323
12 -8 -20 0.0929
-12 8 20 0.0929
-1 -32 -7 0.0277
1 32 7 0.0277


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.457
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  0.655
_shelx_estimated_absorpt_T_min   0.201
_shelx_estimated_absorpt_T_max   0.677

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0089639
_diffrn_orient_matrix_ub_12      0.0223377
_diffrn_orient_matrix_ub_13      -0.0214531
_diffrn_orient_matrix_ub_21      0.0302554
_diffrn_orient_matrix_ub_22      0.016561
_diffrn_orient_matrix_ub_23      0.0250399
_diffrn_orient_matrix_ub_31      0.0578466
_diffrn_orient_matrix_ub_32      -0.0121565
_diffrn_orient_matrix_ub_33      -0.0052705
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_number            71397
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.362
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_reflns_Friedel_coverage         0
_reflns_number_total             13502
_reflns_number_gt                10492
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+8.5414P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13502
_refine_ls_number_parameters     727
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.195

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.5761(4) 0.1461(2) 0.2042(2) 0.0207(11) Uani 1 1 d . . . . .
C2 C 0.5101(4) 0.0968(2) 0.1863(2) 0.0259(12) Uani 1 1 d . . . . .
C3 C 0.5318(5) 0.0456(2) 0.2171(3) 0.0313(13) Uani 1 1 d . . . . .
C4 C 0.6215(5) 0.0419(2) 0.2686(3) 0.0304(13) Uani 1 1 d . . . . .
C5 C 0.6891(4) 0.0897(2) 0.2876(3) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.6668(4) 0.1404(2) 0.2552(3) 0.0258(12) Uani 1 1 d . . . . .
C7 C 0.5995(4) 0.3518(2) 0.3706(2) 0.0272(12) Uani 1 1 d . . . . .
C8 C 0.5422(5) 0.3438(3) 0.4249(3) 0.0389(15) Uani 1 1 d . . . . .
C9 C 0.5521(6) 0.3837(4) 0.4734(3) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.6224(7) 0.4317(4) 0.4682(4) 0.069(3) Uani 1 1 d . . . . .
C11 C 0.6835(6) 0.4398(3) 0.4170(4) 0.064(2) Uani 1 1 d . . . . .
C12 C 0.6712(5) 0.4005(3) 0.3690(3) 0.0439(17) Uani 1 1 d . . . . .
C13 C 0.0985(4) 0.29211(19) 0.2033(2) 0.0134(9) Uani 1 1 d . . . . .
H13 H 0.006233 0.29291 0.203145 0.016 Uiso 1 1 calc R U . . .
C14 C 0.0397(4) 0.1933(2) 0.1180(2) 0.0163(10) Uani 1 1 d . . . . .
C15 C -0.0887(4) 0.1983(2) 0.1177(2) 0.0198(10) Uani 1 1 d . . . . .
H15 H -0.124114 0.233753 0.12814 0.024 Uiso 1 1 calc R U . . .
C16 C -0.1641(4) 0.1514(2) 0.1020(2) 0.0247(11) Uani 1 1 d . . . . .
H16 H -0.251712 0.154968 0.100119 0.03 Uiso 1 1 calc R U . . .
C17 C -0.1124(5) 0.0996(2) 0.0892(2) 0.0269(12) Uani 1 1 d . . . . .
H17 H -0.16463 0.067334 0.07943 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0145(4) 0.0939(2) 0.0903(2) 0.0251(11) Uani 1 1 d . . . . .
H18 H 0.049306 0.058002 0.081022 0.03 Uiso 1 1 calc R U . . .
C19 C 0.0913(4) 0.1408(2) 0.1049(2) 0.0177(10) Uani 1 1 d . . . . .
H19 H 0.178734 0.137083 0.105902 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1087(4) 0.2995(2) 0.0641(2) 0.0192(10) Uani 1 1 d . . . . .
C21 C -0.0125(4) 0.3170(2) 0.0428(2) 0.0231(11) Uani 1 1 d . . . . .
H21 H -0.078252 0.308689 0.066996 0.028 Uiso 1 1 calc R U . . .
C22 C -0.0364(5) 0.3464(2) -0.0133(3) 0.0330(13) Uani 1 1 d . . . . .
H22 H -0.118408 0.359122 -0.026914 0.04 Uiso 1 1 calc R U . . .
C23 C 0.0569(6) 0.3575(2) -0.0496(3) 0.0356(14) Uani 1 1 d . . . . .
H23 H 0.038826 0.376623 -0.08877 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1772(5) 0.3407(2) -0.0292(2) 0.0324(13) Uani 1 1 d . . . . .
H24 H 0.242016 0.348906 -0.05396 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2035(4) 0.3119(2) 0.0277(2) 0.0218(11) Uani 1 1 d . . . . .
H25 H 0.286334 0.300549 0.041733 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1496(4) 0.1781(2) 0.2662(2) 0.0164(10) Uani 1 1 d . . . . .
C27 C 0.2530(4) 0.1416(2) 0.2722(2) 0.0234(11) Uani 1 1 d . . . . .
H27 H 0.334441 0.15721 0.27757 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2367(5) 0.0832(2) 0.2704(3) 0.0304(13) Uani 1 1 d . . . . .
H28 H 0.307306 0.058776 0.275344 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1193(5) 0.0595(2) 0.2614(2) 0.0285(12) Uani 1 1 d . . . . .
H29 H 0.109258 0.019067 0.259373 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0158(5) 0.0952(2) 0.2552(2) 0.0247(11) Uani 1 1 d . . . . .
H30 H -0.065404 0.079292 0.248882 0.03 Uiso 1 1 calc R U . . .
C31 C 0.0316(4) 0.1540(2) 0.2583(2) 0.0205(10) Uani 1 1 d . . . . .
H31 H -0.0393 0.17818 0.254993 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0948(4) 0.2757(2) 0.3402(2) 0.0166(10) Uani 1 1 d . . . . .
C33 C 0.1650(4) 0.2931(2) 0.3951(2) 0.0192(10) Uani 1 1 d . . . . .
H33 H 0.252832 0.295179 0.397101 0.023 Uiso 1 1 calc R U . . .
C34 C 0.1073(4) 0.3077(2) 0.4474(2) 0.0242(11) Uani 1 1 d . . . . .
H34 H 0.155947 0.320457 0.484685 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0195(5) 0.3039(2) 0.4456(2) 0.0244(11) Uani 1 1 d . . . . .
H35 H -0.058669 0.313675 0.481519 0.029 Uiso 1 1 calc R U . . .
C36 C -0.0901(4) 0.2853(2) 0.3904(2) 0.0247(11) Uani 1 1 d . . . . .
H36 H -0.177759 0.282054 0.388931 0.03 Uiso 1 1 calc R U . . .
C37 C -0.0340(4) 0.2719(2) 0.3384(2) 0.0210(10) Uani 1 1 d . . . . .
H37 H -0.082917 0.259929 0.300883 0.025 Uiso 1 1 calc R U . . .
C38 C 0.0561(4) 0.4101(2) 0.1524(2) 0.0176(10) Uani 1 1 d . . . . .
C39 C -0.0713(4) 0.4084(2) 0.1528(2) 0.0206(10) Uani 1 1 d . . . . .
H39 H -0.107245 0.380637 0.177506 0.025 Uiso 1 1 calc R U . . .
C40 C -0.1468(4) 0.4473(2) 0.1171(2) 0.0246(11) Uani 1 1 d . . . . .
H40 H -0.234314 0.4458 0.117102 0.03 Uiso 1 1 calc R U . . .
C41 C -0.0950(5) 0.4880(2) 0.0815(2) 0.0277(12) Uani 1 1 d . . . . .
H41 H -0.146786 0.514969 0.057724 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0314(4) 0.4897(2) 0.0806(3) 0.0285(12) Uani 1 1 d . . . . .
H42 H 0.066732 0.517794 0.05601 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1076(4) 0.4507(2) 0.1151(2) 0.0219(11) Uani 1 1 d . . . . .
H43 H 0.194739 0.451496 0.113569 0.026 Uiso 1 1 calc R U . . .
C44 C 0.1608(4) 0.3974(2) 0.2799(2) 0.0163(10) Uani 1 1 d . . . . .
C45 C 0.2726(4) 0.4137(2) 0.3146(2) 0.0200(10) Uani 1 1 d . . . . .
H45 H 0.348877 0.407361 0.298053 0.024 Uiso 1 1 calc R U . . .
C46 C 0.2726(5) 0.4392(2) 0.3732(2) 0.0250(11) Uani 1 1 d . . . . .
H46 H 0.348588 0.45137 0.396097 0.03 Uiso 1 1 calc R U . . .
C47 C 0.1624(5) 0.4469(2) 0.3982(2) 0.0272(12) Uani 1 1 d . . . . .
H47 H 0.162932 0.462865 0.439013 0.033 Uiso 1 1 calc R U . . .
C48 C 0.0508(5) 0.4314(2) 0.3640(2) 0.0245(11) Uani 1 1 d . . . . .
H48 H -0.025014 0.437812 0.381001 0.029 Uiso 1 1 calc R U . . .
C49 C 0.0491(4) 0.4067(2) 0.3054(2) 0.0199(10) Uani 1 1 d . . . . .
H49 H -0.027657 0.396068 0.282222 0.024 Uiso 1 1 calc R U . . .
C50 C 0.5349(4) 0.3767(2) 0.0618(2) 0.0262(12) Uani 1 1 d . . . . .
C51 C 0.4619(5) 0.4185(3) 0.0301(3) 0.0379(15) Uani 1 1 d . . . . .
C52 C 0.4506(5) 0.4239(4) -0.0341(3) 0.060(2) Uani 1 1 d . . . . .
C53 C 0.5129(6) 0.3874(4) -0.0693(3) 0.062(2) Uani 1 1 d . . . . .
C54 C 0.5880(5) 0.3458(3) -0.0399(3) 0.0505(19) Uani 1 1 d . . . . .
C55 C 0.5989(5) 0.3407(3) 0.0246(3) 0.0320(13) Uani 1 1 d . . . . .
Au1 Au 0.34878(2) 0.23151(2) 0.15060(2) 0.01653(5) Uani 1 1 d . . . . .
Au2 Au 0.38171(2) 0.27818(2) 0.28802(2) 0.01616(5) Uani 1 1 d . . . . .
Au3 Au 0.35894(2) 0.36284(2) 0.17327(2) 0.01690(5) Uani 1 1 d . . . . .
F1 F 0.4195(3) 0.09815(14) 0.13738(14) 0.0351(7) Uani 1 1 d . . . . .
F2 F 0.4648(3) -0.00102(14) 0.19855(17) 0.0460(9) Uani 1 1 d . . . . .
F3 F 0.6392(3) -0.00714(14) 0.29995(17) 0.0449(9) Uani 1 1 d . . . . .
F4 F 0.7734(3) 0.08661(15) 0.33850(15) 0.0421(8) Uani 1 1 d . . . . .
F5 F 0.7363(2) 0.18534(13) 0.27588(15) 0.0350(8) Uani 1 1 d . . . . .
F6 F 0.4748(3) 0.29668(18) 0.43219(15) 0.0489(10) Uani 1 1 d . . . . .
F7 F 0.4923(4) 0.3745(3) 0.52336(18) 0.0982(19) Uani 1 1 d . . . . .
F8 F 0.6311(4) 0.4706(2) 0.5156(2) 0.113(2) Uani 1 1 d . . . . .
F9 F 0.7541(4) 0.48657(19) 0.4138(3) 0.103(2) Uani 1 1 d . . . . .
F10 F 0.7325(3) 0.41041(16) 0.3195(2) 0.0562(11) Uani 1 1 d . . . . .
F11 F 0.3986(3) 0.45567(17) 0.06160(19) 0.0612(12) Uani 1 1 d . . . . .
F12 F 0.3774(3) 0.4643(3) -0.0636(2) 0.102(2) Uani 1 1 d . . . . .
F13 F 0.5012(3) 0.3919(3) -0.13214(17) 0.106(2) Uani 1 1 d . . . . .
F14 F 0.6525(4) 0.3101(2) -0.07326(19) 0.0788(15) Uani 1 1 d . . . . .
F15 F 0.6739(3) 0.30027(15) 0.05231(18) 0.0486(9) Uani 1 1 d . . . . .
O1W O 0.7983(4) 0.2985(2) 0.2066(2) 0.0486(12) Uani 1 1 d D . . . .
H2W H 0.750(5) 0.297(3) 0.237(2) 0.073 Uiso 1 1 d D U . . .
H1W H 0.738(5) 0.305(3) 0.175(2) 0.073 Uiso 1 1 d D U . . .
P1 P 0.14419(10) 0.25416(5) 0.13295(5) 0.0144(2) Uani 1 1 d . . . . .
P2 P 0.17709(10) 0.25469(5) 0.27465(5) 0.0146(2) Uani 1 1 d . . . . .
P3 P 0.16461(10) 0.36570(5) 0.20251(5) 0.0151(2) Uani 1 1 d . . . . .
S1 S 0.55844(11) 0.21236(6) 0.16485(7) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.58872(11) 0.30285(6) 0.30773(6) 0.0257(3) Uani 1 1 d . . . . .
S3 S 0.55655(11) 0.37021(6) 0.14418(6) 0.0285(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.385(7) . ?
C1 C6 1.386(7) . ?
C1 S1 1.761(5) . ?
C2 F1 1.349(6) . ?
C2 C3 1.371(7) . ?
C3 F2 1.341(6) . ?
C3 C4 1.383(8) . ?
C4 F3 1.330(6) . ?
C4 C5 1.370(8) . ?
C5 F4 1.338(6) . ?
C5 C6 1.377(7) . ?
C6 F5 1.337(6) . ?
C7 C12 1.380(8) . ?
C7 C8 1.394(8) . ?
C7 S2 1.759(5) . ?
C8 F6 1.341(7) . ?
C8 C9 1.389(9) . ?
C9 F7 1.334(8) . ?
C9 C10 1.368(12) . ?
C10 F8 1.356(7) . ?
C10 C11 1.361(12) . ?
C11 F9 1.340(9) . ?
C11 C12 1.371(9) . ?
C12 F10 1.338(8) . ?
C13 P3 1.863(4) . ?
C13 P1 1.865(4) . ?
C13 P2 1.874(4) . ?
C13 H13 1 . ?
C14 C19 1.390(6) . ?
C14 C15 1.396(6) . ?
C14 P1 1.821(4) . ?
C15 C16 1.384(7) . ?
C15 H15 0.95 . ?
C16 C17 1.374(7) . ?
C16 H16 0.95 . ?
C17 C18 1.381(7) . ?
C17 H17 0.95 . ?
C18 C19 1.389(6) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C25 1.392(6) . ?
C20 C21 1.399(6) . ?
C20 P1 1.819(5) . ?
C21 C22 1.381(7) . ?
C21 H21 0.95 . ?
C22 C23 1.373(8) . ?
C22 H22 0.95 . ?
C23 C24 1.382(8) . ?
C23 H23 0.95 . ?
C24 C25 1.390(7) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.390(6) . ?
C26 C27 1.403(6) . ?
C26 P2 1.818(5) . ?
C27 C28 1.375(7) . ?
C27 H27 0.95 . ?
C28 C29 1.380(7) . ?
C28 H28 0.95 . ?
C29 C30 1.393(7) . ?
C29 H29 0.95 . ?
C30 C31 1.383(7) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.384(6) . ?
C32 C37 1.396(6) . ?
C32 P2 1.818(5) . ?
C33 C34 1.388(6) . ?
C33 H33 0.95 . ?
C34 C35 1.374(7) . ?
C34 H34 0.95 . ?
C35 C36 1.399(7) . ?
C35 H35 0.95 . ?
C36 C37 1.368(7) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C39 1.383(6) . ?
C38 C43 1.398(7) . ?
C38 P3 1.819(5) . ?
C39 C40 1.388(7) . ?
C39 H39 0.95 . ?
C40 C41 1.379(7) . ?
C40 H40 0.95 . ?
C41 C42 1.375(7) . ?
C41 H41 0.95 . ?
C42 C43 1.382(7) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C44 C45 1.396(6) . ?
C44 C49 1.404(6) . ?
C44 P3 1.820(5) . ?
C45 C46 1.389(7) . ?
C45 H45 0.95 . ?
C46 C47 1.379(7) . ?
C46 H46 0.95 . ?
C47 C48 1.385(7) . ?
C47 H47 0.95 . ?
C48 C49 1.379(7) . ?
C48 H48 0.95 . ?
C49 H49 0.95 . ?
C50 C51 1.381(7) . ?
C50 C55 1.399(7) . ?
C50 S3 1.758(5) . ?
C51 F11 1.338(7) . ?
C51 C52 1.371(8) . ?
C52 F12 1.341(8) . ?
C52 C53 1.369(11) . ?
C53 F13 1.341(7) . ?
C53 C54 1.372(11) . ?
C54 F14 1.347(8) . ?
C54 C55 1.377(8) . ?
C55 F15 1.337(6) . ?
Au1 P1 2.2680(11) . ?
Au1 S1 2.3014(12) . ?
Au1 Au3 3.1041(3) . ?
Au1 Au2 3.1178(3) . ?
Au2 P2 2.2703(11) . ?
Au2 S2 2.3070(12) . ?
Au2 Au3 3.1398(3) . ?
Au3 P3 2.2704(11) . ?
Au3 S3 2.3089(12) . ?
O1W H2W 0.89(2) . ?
O1W H1W 0.89(2) . ?

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 115.5(5) . . ?
C2 C1 S1 125.2(4) . . ?
C6 C1 S1 119.2(4) . . ?
F1 C2 C3 117.4(5) . . ?
F1 C2 C1 119.9(5) . . ?
C3 C2 C1 122.7(5) . . ?
F2 C3 C2 120.6(5) . . ?
F2 C3 C4 119.3(5) . . ?
C2 C3 C4 120.0(5) . . ?
F3 C4 C5 120.8(5) . . ?
F3 C4 C3 120.1(5) . . ?
C5 C4 C3 119.1(5) . . ?
F4 C5 C4 119.1(5) . . ?
F4 C5 C6 121.2(5) . . ?
C4 C5 C6 119.7(5) . . ?
F5 C6 C5 116.7(5) . . ?
F5 C6 C1 120.3(5) . . ?
C5 C6 C1 123.0(5) . . ?
C12 C7 C8 116.0(5) . . ?
C12 C7 S2 120.2(5) . . ?
C8 C7 S2 123.8(5) . . ?
F6 C8 C9 117.2(6) . . ?
F6 C8 C7 120.7(5) . . ?
C9 C8 C7 122.1(7) . . ?
F7 C9 C10 121.8(7) . . ?
F7 C9 C8 119.3(8) . . ?
C10 C9 C8 118.9(7) . . ?
F8 C10 C11 120.9(9) . . ?
F8 C10 C9 118.5(9) . . ?
C11 C10 C9 120.6(7) . . ?
F9 C11 C10 119.4(8) . . ?
F9 C11 C12 120.8(9) . . ?
C10 C11 C12 119.8(7) . . ?
F10 C12 C11 117.6(7) . . ?
F10 C12 C7 119.8(5) . . ?
C11 C12 C7 122.6(7) . . ?
P3 C13 P1 106.9(2) . . ?
P3 C13 P2 107.4(2) . . ?
P1 C13 P2 107.3(2) . . ?
P3 C13 H13 111.6 . . ?
P1 C13 H13 111.6 . . ?
P2 C13 H13 111.6 . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 P1 117.8(3) . . ?
C15 C14 P1 122.3(4) . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C25 C20 C21 119.1(4) . . ?
C25 C20 P1 118.4(4) . . ?
C21 C20 P1 122.2(4) . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 118.6(5) . . ?
C31 C26 P2 123.3(4) . . ?
C27 C26 P2 118.0(3) . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 P2 117.7(3) . . ?
C37 C32 P2 123.0(4) . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 119.4(4) . . ?
C39 C38 P3 123.8(4) . . ?
C43 C38 P3 116.6(3) . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 120.1(5) . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 119.9(4) . . ?
C42 C43 H43 120.1 . . ?
C38 C43 H43 120.1 . . ?
C45 C44 C49 119.0(4) . . ?
C45 C44 P3 118.8(3) . . ?
C49 C44 P3 122.1(3) . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C44 120.1(4) . . ?
C48 C49 H49 120 . . ?
C44 C49 H49 120 . . ?
C51 C50 C55 116.1(5) . . ?
C51 C50 S3 123.6(4) . . ?
C55 C50 S3 120.2(4) . . ?
F11 C51 C52 117.1(6) . . ?
F11 C51 C50 120.6(5) . . ?
C52 C51 C50 122.3(6) . . ?
F12 C52 C53 118.8(6) . . ?
F12 C52 C51 121.0(7) . . ?
C53 C52 C51 120.3(6) . . ?
F13 C53 C52 120.7(7) . . ?
F13 C53 C54 119.7(8) . . ?
C52 C53 C54 119.6(6) . . ?
F14 C54 C53 120.8(6) . . ?
F14 C54 C55 119.5(7) . . ?
C53 C54 C55 119.8(6) . . ?
F15 C55 C54 118.7(6) . . ?
F15 C55 C50 119.3(5) . . ?
C54 C55 C50 122.0(6) . . ?
P1 Au1 S1 176.94(5) . . ?
P1 Au1 Au3 79.13(3) . . ?
S1 Au1 Au3 98.92(3) . . ?
P1 Au1 Au2 94.28(3) . . ?
S1 Au1 Au2 86.75(4) . . ?
Au3 Au1 Au2 60.614(6) . . ?
P2 Au2 S2 176.67(4) . . ?
P2 Au2 Au1 78.29(3) . . ?
S2 Au2 Au1 104.99(3) . . ?
P2 Au2 Au3 93.99(3) . . ?
S2 Au2 Au3 88.24(4) . . ?
Au1 Au2 Au3 59.477(7) . . ?
P3 Au3 S3 174.03(5) . . ?
P3 Au3 Au1 93.18(3) . . ?
S3 Au3 Au1 92.76(4) . . ?
P3 Au3 Au2 77.94(3) . . ?
S3 Au3 Au2 105.65(3) . . ?
Au1 Au3 Au2 59.909(7) . . ?
H2W O1W H1W 97(6) . . ?
C20 P1 C14 104.1(2) . . ?
C20 P1 C13 109.1(2) . . ?
C14 P1 C13 107.0(2) . . ?
C20 P1 Au1 112.22(16) . . ?
C14 P1 Au1 115.05(15) . . ?
C13 P1 Au1 109.01(14) . . ?
C26 P2 C32 104.6(2) . . ?
C26 P2 C13 108.9(2) . . ?
C32 P2 C13 106.6(2) . . ?
C26 P2 Au2 113.36(15) . . ?
C32 P2 Au2 113.60(15) . . ?
C13 P2 Au2 109.42(14) . . ?
C38 P3 C44 102.8(2) . . ?
C38 P3 C13 107.9(2) . . ?
C44 P3 C13 108.4(2) . . ?
C38 P3 Au3 114.23(16) . . ?
C44 P3 Au3 112.72(15) . . ?
C13 P3 Au3 110.28(14) . . ?
C1 S1 Au1 106.43(15) . . ?
C7 S2 Au2 106.01(16) . . ?
C50 S3 Au3 105.11(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 179.6(4) . . . . ?
S1 C1 C2 F1 -3.9(7) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
S1 C1 C2 C3 176.9(4) . . . . ?
F1 C2 C3 F2 0.2(7) . . . . ?
C1 C2 C3 F2 179.4(5) . . . . ?
F1 C2 C3 C4 -178.4(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
F2 C3 C4 F3 -1.3(8) . . . . ?
C2 C3 C4 F3 177.4(5) . . . . ?
F2 C3 C4 C5 -179.6(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
F3 C4 C5 F4 -0.2(8) . . . . ?
C3 C4 C5 F4 178.1(5) . . . . ?
F3 C4 C5 C6 -178.4(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
F4 C5 C6 F5 2.2(7) . . . . ?
C4 C5 C6 F5 -179.6(4) . . . . ?
F4 C5 C6 C1 -176.7(4) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
C2 C1 C6 F5 179.5(4) . . . . ?
S1 C1 C6 F5 2.9(6) . . . . ?
C2 C1 C6 C5 -1.6(7) . . . . ?
S1 C1 C6 C5 -178.3(4) . . . . ?
C12 C7 C8 F6 -177.2(5) . . . . ?
S2 C7 C8 F6 0.6(7) . . . . ?
C12 C7 C8 C9 2.8(8) . . . . ?
S2 C7 C8 C9 -179.5(4) . . . . ?
F6 C8 C9 F7 -2.0(8) . . . . ?
C7 C8 C9 F7 178.1(5) . . . . ?
F6 C8 C9 C10 178.5(5) . . . . ?
C7 C8 C9 C10 -1.4(9) . . . . ?
F7 C9 C10 F8 0.2(9) . . . . ?
C8 C9 C10 F8 179.7(5) . . . . ?
F7 C9 C10 C11 179.3(6) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
F8 C10 C11 F9 0.7(10) . . . . ?
C9 C10 C11 F9 -178.4(6) . . . . ?
F8 C10 C11 C12 -178.7(5) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
F9 C11 C12 F10 0.3(9) . . . . ?
C10 C11 C12 F10 179.7(6) . . . . ?
F9 C11 C12 C7 179.9(5) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C8 C7 C12 F10 177.9(5) . . . . ?
S2 C7 C12 F10 0.0(7) . . . . ?
C8 C7 C12 C11 -1.7(8) . . . . ?
S2 C7 C12 C11 -179.5(5) . . . . ?
C19 C14 C15 C16 -2.4(7) . . . . ?
P1 C14 C15 C16 175.9(4) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C15 C16 C17 C18 -1.5(8) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C14 -0.4(7) . . . . ?
C15 C14 C19 C18 1.3(7) . . . . ?
P1 C14 C19 C18 -177.0(4) . . . . ?
C25 C20 C21 C22 -0.4(7) . . . . ?
P1 C20 C21 C22 -173.3(4) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C21 C22 C23 C24 -2.0(8) . . . . ?
C22 C23 C24 C25 1.0(8) . . . . ?
C23 C24 C25 C20 0.3(8) . . . . ?
C21 C20 C25 C24 -0.6(7) . . . . ?
P1 C20 C25 C24 172.5(4) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
P2 C26 C27 C28 175.7(4) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C30 C31 C26 1.3(7) . . . . ?
C27 C26 C31 C30 -1.2(7) . . . . ?
P2 C26 C31 C30 -176.8(4) . . . . ?
C37 C32 C33 C34 -1.2(7) . . . . ?
P2 C32 C33 C34 -177.7(4) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
C35 C36 C37 C32 1.0(8) . . . . ?
C33 C32 C37 C36 0.0(7) . . . . ?
P2 C32 C37 C36 176.4(4) . . . . ?
C43 C38 C39 C40 -0.8(7) . . . . ?
P3 C38 C39 C40 174.3(4) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 C42 1.1(8) . . . . ?
C40 C41 C42 C43 -0.1(8) . . . . ?
C41 C42 C43 C38 -1.4(8) . . . . ?
C39 C38 C43 C42 1.8(7) . . . . ?
P3 C38 C43 C42 -173.6(4) . . . . ?
C49 C44 C45 C46 -0.5(7) . . . . ?
P3 C44 C45 C46 178.5(4) . . . . ?
C44 C45 C46 C47 2.0(7) . . . . ?
C45 C46 C47 C48 -2.6(8) . . . . ?
C46 C47 C48 C49 1.8(8) . . . . ?
C47 C48 C49 C44 -0.3(7) . . . . ?
C45 C44 C49 C48 -0.4(7) . . . . ?
P3 C44 C49 C48 -179.4(4) . . . . ?
C55 C50 C51 F11 -178.9(5) . . . . ?
S3 C50 C51 F11 -2.7(8) . . . . ?
C55 C50 C51 C52 1.1(8) . . . . ?
S3 C50 C51 C52 177.4(5) . . . . ?
F11 C51 C52 F12 -1.0(9) . . . . ?
C50 C51 C52 F12 178.9(6) . . . . ?
F11 C51 C52 C53 179.9(6) . . . . ?
C50 C51 C52 C53 -0.2(10) . . . . ?
F12 C52 C53 F13 0.1(10) . . . . ?
C51 C52 C53 F13 179.2(6) . . . . ?
F12 C52 C53 C54 -179.9(6) . . . . ?
C51 C52 C53 C54 -0.8(10) . . . . ?
F13 C53 C54 F14 1.5(9) . . . . ?
C52 C53 C54 F14 -178.5(6) . . . . ?
F13 C53 C54 C55 -179.2(5) . . . . ?
C52 C53 C54 C55 0.8(10) . . . . ?
F14 C54 C55 F15 0.2(8) . . . . ?
C53 C54 C55 F15 -179.1(5) . . . . ?
F14 C54 C55 C50 179.6(5) . . . . ?
C53 C54 C55 C50 0.3(9) . . . . ?
C51 C50 C55 F15 178.2(5) . . . . ?
S3 C50 C55 F15 1.8(7) . . . . ?
C51 C50 C55 C54 -1.2(8) . . . . ?
S3 C50 C55 C54 -177.6(4) . . . . ?
C25 C20 P1 C14 -120.5(4) . . . . ?
C21 C20 P1 C14 52.5(4) . . . . ?
C25 C20 P1 C13 125.6(4) . . . . ?
C21 C20 P1 C13 -61.5(4) . . . . ?
C25 C20 P1 Au1 4.6(4) . . . . ?
C21 C20 P1 Au1 177.5(4) . . . . ?
C19 C14 P1 C20 109.5(4) . . . . ?
C15 C14 P1 C20 -68.8(4) . . . . ?
C19 C14 P1 C13 -135.0(4) . . . . ?
C15 C14 P1 C13 46.7(4) . . . . ?
C19 C14 P1 Au1 -13.7(4) . . . . ?
C15 C14 P1 Au1 168.0(3) . . . . ?
P3 C13 P1 C20 -48.8(3) . . . . ?
P2 C13 P1 C20 -163.8(2) . . . . ?
P3 C13 P1 C14 -160.9(2) . . . . ?
P2 C13 P1 C14 84.1(2) . . . . ?
P3 C13 P1 Au1 74.1(2) . . . . ?
P2 C13 P1 Au1 -40.9(2) . . . . ?
C31 C26 P2 C32 54.9(4) . . . . ?
C27 C26 P2 C32 -120.7(4) . . . . ?
C31 C26 P2 C13 -58.7(4) . . . . ?
C27 C26 P2 C13 125.6(4) . . . . ?
C31 C26 P2 Au2 179.2(3) . . . . ?
C27 C26 P2 Au2 3.6(4) . . . . ?
C33 C32 P2 C26 112.2(4) . . . . ?
C37 C32 P2 C26 -64.2(4) . . . . ?
C33 C32 P2 C13 -132.5(4) . . . . ?
C37 C32 P2 C13 51.1(4) . . . . ?
C33 C32 P2 Au2 -11.9(4) . . . . ?
C37 C32 P2 Au2 171.7(4) . . . . ?
P3 C13 P2 C26 -164.1(2) . . . . ?
P1 C13 P2 C26 -49.4(3) . . . . ?
P3 C13 P2 C32 83.6(3) . . . . ?
P1 C13 P2 C32 -161.7(2) . . . . ?
P3 C13 P2 Au2 -39.6(2) . . . . ?
P1 C13 P2 Au2 75.0(2) . . . . ?
C39 C38 P3 C44 -72.0(4) . . . . ?
C43 C38 P3 C44 103.1(4) . . . . ?
C39 C38 P3 C13 42.4(5) . . . . ?
C43 C38 P3 C13 -142.4(4) . . . . ?
C39 C38 P3 Au3 165.5(3) . . . . ?
C43 C38 P3 Au3 -19.3(4) . . . . ?
C45 C44 P3 C38 -126.7(4) . . . . ?
C49 C44 P3 C38 52.3(4) . . . . ?
C45 C44 P3 C13 119.2(4) . . . . ?
C49 C44 P3 C13 -61.8(4) . . . . ?
C45 C44 P3 Au3 -3.2(4) . . . . ?
C49 C44 P3 Au3 175.8(3) . . . . ?
P1 C13 P3 C38 85.0(2) . . . . ?
P2 C13 P3 C38 -160.1(2) . . . . ?
P1 C13 P3 C44 -164.3(2) . . . . ?
P2 C13 P3 C44 -49.4(3) . . . . ?
P1 C13 P3 Au3 -40.5(2) . . . . ?
P2 C13 P3 Au3 74.5(2) . . . . ?
C2 C1 S1 Au1 49.7(4) . . . . ?
C6 C1 S1 Au1 -134.0(4) . . . . ?
C12 C7 S2 Au2 -136.4(4) . . . . ?
C8 C7 S2 Au2 46.0(5) . . . . ?
C51 C50 S3 Au3 55.5(5) . . . . ?
C55 C50 S3 Au3 -128.3(4) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_3auf2
_database_code_depnum_ccdc_archive 'CCDC 2104101'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_date             2021-05-15T22:20:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C55 H40 Au3 F6 P3 S3'
_chemical_formula_weight         1594.86

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   15.1382(9)
_cell_length_b                   21.3370(13)
_cell_length_c                   15.6982(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.988(6)
_cell_angle_gamma                90
_cell_volume                     4993.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10724
_cell_measurement_theta_min      3.3482
_cell_measurement_theta_max      29.5477

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.035
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             3016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -30 0 0.0653
-3 30 0 0.0653
15 1 13 0.0569
-15 -1 -13 0.0569
-17 0 16 0.0172
17 0 -16 0.0172


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.075
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_T_max  0.735
_shelx_estimated_absorpt_T_min   0.363
_shelx_estimated_absorpt_T_max   0.742

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0301949
_diffrn_orient_matrix_ub_12      0.007113
_diffrn_orient_matrix_ub_13      -0.0283639
_diffrn_orient_matrix_ub_21      0.0166498
_diffrn_orient_matrix_ub_22      0.0257884
_diffrn_orient_matrix_ub_23      0.0265687
_diffrn_orient_matrix_ub_31      0.0326933
_diffrn_orient_matrix_ub_32      -0.0198011
_diffrn_orient_matrix_ub_33      0.0244321
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_number            54916
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         29.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_reflns_Friedel_coverage         0
_reflns_number_total             12345
_reflns_number_gt                9245
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+59.3366P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12345
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.518
_refine_diff_density_min         -3.317
_refine_diff_density_rms         0.265

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5498(6) 0.4317(4) 0.6512(6) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.4820(7) 0.4689(5) 0.6056(8) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.460891 0.460314 0.546207 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4440(8) 0.5187(5) 0.6455(8) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.396843 0.54337 0.614569 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4777(9) 0.5302(5) 0.7303(9) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.5439(10) 0.4948(6) 0.7752(8) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.5812(8) 0.4449(5) 0.7377(7) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.627202 0.420209 0.770379 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7619(7) 0.1738(5) 0.4756(8) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.8223(7) 0.1296(5) 0.5162(9) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.836405 0.128244 0.577593 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8619(9) 0.0875(6) 0.4674(12) 0.054(4) Uani 1 1 d . . . . .
H9 H 0.902784 0.057166 0.495737 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8441(9) 0.0887(6) 0.3829(13) 0.057(4) Uani 1 1 d . . . . .
C11 C 0.7855(11) 0.1319(7) 0.3390(9) 0.054(4) Uani 1 1 d . . . . .
C12 C 0.7446(8) 0.1752(6) 0.3864(9) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.70476 0.205738 0.357192 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3486(6) 0.2353(4) 0.3901(6) 0.0150(18) Uani 1 1 d . . . . .
H13 H 0.295113 0.225826 0.344846 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4672(6) 0.2905(4) 0.2757(6) 0.0164(18) Uani 1 1 d . . . . .
C15 C 0.5611(6) 0.2931(5) 0.2917(6) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.591717 0.303611 0.348015 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6097(7) 0.2809(5) 0.2275(7) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.673205 0.284175 0.23878 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5650(7) 0.2633(5) 0.1447(7) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.598173 0.252985 0.100543 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4729(8) 0.2613(5) 0.1284(7) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.442419 0.250477 0.072216 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4241(7) 0.2748(4) 0.1929(6) 0.022(2) Uani 1 1 d . . . . .
H19 H 0.360436 0.27329 0.180528 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3179(6) 0.3628(4) 0.3202(6) 0.0165(18) Uani 1 1 d . . . . .
C21 C 0.2444(6) 0.3463(5) 0.2570(6) 0.022(2) Uani 1 1 d . . . . .
H21 H 0.239134 0.304825 0.234769 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1800(7) 0.3903(5) 0.2271(7) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.130688 0.379092 0.18365 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1863(7) 0.4500(5) 0.2595(7) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.141366 0.479985 0.238315 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2568(7) 0.4669(5) 0.3222(7) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.260469 0.508338 0.344691 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3233(6) 0.4233(4) 0.3532(6) 0.021(2) Uani 1 1 d . . . . .
H25 H 0.372185 0.434967 0.396861 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4308(6) 0.1421(4) 0.2909(5) 0.0148(18) Uani 1 1 d . . . . .
C27 C 0.5122(7) 0.1211(4) 0.2713(6) 0.023(2) Uani 1 1 d . . . . .
H27 H 0.56511 0.123201 0.313733 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5157(7) 0.0970(5) 0.1900(7) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.571227 0.08286 0.176552 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4389(8) 0.0936(5) 0.1286(7) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.441805 0.077374 0.072801 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3582(7) 0.1133(5) 0.1472(6) 0.024(2) Uani 1 1 d . . . . .
H30 H 0.305342 0.109961 0.104943 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3541(7) 0.1381(4) 0.2278(6) 0.021(2) Uani 1 1 d . . . . .
H31 H 0.298333 0.152499 0.240311 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3924(6) 0.1018(4) 0.4534(6) 0.0156(18) Uani 1 1 d . . . . .
C33 C 0.4435(6) 0.0824(4) 0.5323(6) 0.0202(19) Uani 1 1 d . . . . .
H33 H 0.493029 0.106843 0.559142 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4215(7) 0.0275(5) 0.5711(6) 0.027(2) Uani 1 1 d . . . . .
H34 H 0.454764 0.015104 0.625379 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3523(7) -0.0086(4) 0.5315(7) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.338603 -0.046815 0.55748 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3016(7) 0.0101(5) 0.4532(7) 0.025(2) Uani 1 1 d . . . . .
H36 H 0.252864 -0.015032 0.426215 0.03 Uiso 1 1 calc R U . . .
C37 C 0.3219(7) 0.0645(4) 0.4149(6) 0.022(2) Uani 1 1 d . . . . .
H37 H 0.287256 0.076877 0.361179 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2537(6) 0.3203(4) 0.4990(5) 0.0154(18) Uani 1 1 d . . . . .
C39 C 0.1714(6) 0.3313(4) 0.4470(7) 0.023(2) Uani 1 1 d . . . . .
H39 H 0.146537 0.300881 0.405532 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1247(6) 0.3868(5) 0.4551(7) 0.025(2) Uani 1 1 d . . . . .
H40 H 0.068505 0.394265 0.419113 0.03 Uiso 1 1 calc R U . . .
C41 C 0.1609(7) 0.4308(5) 0.5158(7) 0.027(2) Uani 1 1 d . . . . .
H41 H 0.129515 0.468706 0.521479 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2415(7) 0.4199(5) 0.5676(6) 0.026(2) Uani 1 1 d . . . . .
H42 H 0.264957 0.450249 0.609807 0.031 Uiso 1 1 calc R U . . .
C43 C 0.2897(6) 0.3659(4) 0.5600(6) 0.0186(19) Uani 1 1 d . . . . .
H43 H 0.346538 0.359602 0.59555 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2344(6) 0.1856(4) 0.5042(6) 0.0144(17) Uani 1 1 d . . . . .
C45 C 0.2443(7) 0.1500(4) 0.5802(6) 0.021(2) Uani 1 1 d . . . . .
H45 H 0.293996 0.157372 0.624988 0.026 Uiso 1 1 calc R U . . .
C46 C 0.1826(7) 0.1042(5) 0.5908(7) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.190883 0.079137 0.641614 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1087(8) 0.0952(5) 0.5268(8) 0.036(3) Uani 1 1 d . . . . .
H47 H 0.065093 0.064695 0.534546 0.043 Uiso 1 1 calc R U . . .
C48 C 0.0973(7) 0.1302(5) 0.4515(8) 0.028(2) Uani 1 1 d . . . . .
H48 H 0.045939 0.123963 0.408162 0.034 Uiso 1 1 calc R U . . .
C49 C 0.1612(6) 0.1745(5) 0.4394(7) 0.024(2) Uani 1 1 d . . . . .
H49 H 0.154806 0.197233 0.386682 0.028 Uiso 1 1 calc R U . . .
C50 C 0.4520(7) 0.1930(5) 0.7972(7) 0.031(2) Uani 1 1 d . . . . .
C51 C 0.4319(9) 0.1320(6) 0.7706(8) 0.040(3) Uani 1 1 d . . . . .
H51 H 0.456277 0.115143 0.723632 0.048 Uiso 1 1 calc R U . . .
C52 C 0.3773(9) 0.0957(5) 0.8113(8) 0.039(3) Uani 1 1 d . . . . .
C53 C 0.3428(9) 0.1186(6) 0.8790(8) 0.041(3) Uani 1 1 d . . . . .
C54 C 0.3624(9) 0.1790(6) 0.9084(9) 0.044(3) Uani 1 1 d . . . . .
H54 H 0.338217 0.194986 0.955972 0.053 Uiso 1 1 calc R U . . .
C55 C 0.4175(8) 0.2155(6) 0.8677(8) 0.040(3) Uani 1 1 d . . . . .
H55 H 0.432178 0.256724 0.888201 0.048 Uiso 1 1 calc R U . . .
Au1 Au 0.50252(2) 0.33981(2) 0.48430(2) 0.01622(9) Uani 1 1 d . . . . .
Au2 Au 0.56486(2) 0.20457(2) 0.47352(2) 0.01886(9) Uani 1 1 d . . . . .
Au3 Au 0.43340(3) 0.24623(2) 0.60995(2) 0.02308(10) Uani 1 1 d . . . . .
F3 F 0.4425(7) 0.5765(3) 0.7728(6) 0.068(3) Uani 1 1 d . . . . .
F4 F 0.5738(7) 0.5095(4) 0.8588(5) 0.069(3) Uani 1 1 d . . . . .
F8 F 0.8777(7) 0.0458(5) 0.3328(8) 0.098(4) Uani 1 1 d . . . . .
F9 F 0.7683(9) 0.1320(6) 0.2560(7) 0.117(4) Uani 1 1 d . . . . .
F12 F 0.3555(6) 0.0367(4) 0.7836(5) 0.064(2) Uani 1 1 d . . . . .
F13 F 0.2872(6) 0.0822(4) 0.9177(5) 0.059(2) Uani 1 1 d . . . . .
P1 P 0.40756(15) 0.30842(10) 0.36376(14) 0.0134(4) Uani 1 1 d . . . . .
P2 P 0.43183(15) 0.17045(10) 0.40091(14) 0.0138(4) Uani 1 1 d . . . . .
P3 P 0.31625(15) 0.24704(11) 0.49883(14) 0.0143(4) Uani 1 1 d . . . . .
S1 S 0.60384(16) 0.37068(13) 0.60355(17) 0.0273(6) Uani 1 1 d . . . . .
S2 S 0.71044(16) 0.22774(13) 0.53708(17) 0.0264(5) Uani 1 1 d . . . . .
S3 S 0.52304(19) 0.24217(14) 0.74486(18) 0.0336(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.387(14) . ?
C1 C2 1.392(15) . ?
C1 S1 1.771(10) . ?
C2 C3 1.407(16) . ?
C2 H2 0.95 . ?
C3 C4 1.362(18) . ?
C3 H3 0.95 . ?
C4 F3 1.352(13) . ?
C4 C5 1.353(19) . ?
C5 F4 1.348(14) . ?
C5 C6 1.383(16) . ?
C6 H6 0.95 . ?
C7 C12 1.379(17) . ?
C7 C8 1.389(15) . ?
C7 S2 1.768(11) . ?
C8 C9 1.384(18) . ?
C8 H8 0.95 . ?
C9 C10 1.31(2) . ?
C9 H9 0.95 . ?
C10 F8 1.362(15) . ?
C10 C11 1.38(2) . ?
C11 F9 1.284(17) . ?
C11 C12 1.397(18) . ?
C12 H12 0.95 . ?
C13 P2 1.859(9) . ?
C13 P3 1.872(9) . ?
C13 P1 1.880(9) . ?
C13 H13 1 . ?
C14 C19 1.390(13) . ?
C14 C15 1.401(13) . ?
C14 P1 1.818(9) . ?
C15 C16 1.373(14) . ?
C15 H15 0.95 . ?
C16 C17 1.407(15) . ?
C16 H16 0.95 . ?
C17 C18 1.373(16) . ?
C17 H17 0.95 . ?
C18 C19 1.384(14) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C25 1.388(13) . ?
C20 C21 1.400(13) . ?
C20 P1 1.827(9) . ?
C21 C22 1.376(14) . ?
C21 H21 0.95 . ?
C22 C23 1.370(15) . ?
C22 H22 0.95 . ?
C23 C24 1.369(15) . ?
C23 H23 0.95 . ?
C24 C25 1.395(13) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.392(13) . ?
C26 C27 1.394(13) . ?
C26 P2 1.828(9) . ?
C27 C28 1.386(14) . ?
C27 H27 0.95 . ?
C28 C29 1.378(15) . ?
C28 H28 0.95 . ?
C29 C30 1.370(15) . ?
C29 H29 0.95 . ?
C30 C31 1.383(13) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.383(13) . ?
C32 C33 1.404(12) . ?
C32 P2 1.831(9) . ?
C33 C34 1.386(13) . ?
C33 H33 0.95 . ?
C34 C35 1.361(15) . ?
C34 H34 0.95 . ?
C35 C36 1.390(14) . ?
C35 H35 0.95 . ?
C36 C37 1.368(13) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C39 1.387(13) . ?
C38 C43 1.407(12) . ?
C38 P3 1.827(9) . ?
C39 C40 1.396(13) . ?
C39 H39 0.95 . ?
C40 C41 1.381(15) . ?
C40 H40 0.95 . ?
C41 C42 1.363(15) . ?
C41 H41 0.95 . ?
C42 C43 1.381(14) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C44 C49 1.389(13) . ?
C44 C45 1.400(13) . ?
C44 P3 1.817(9) . ?
C45 C46 1.381(14) . ?
C45 H45 0.95 . ?
C46 C47 1.382(16) . ?
C46 H46 0.95 . ?
C47 C48 1.383(16) . ?
C47 H47 0.95 . ?
C48 C49 1.388(14) . ?
C48 H48 0.95 . ?
C49 H49 0.95 . ?
C50 C51 1.385(16) . ?
C50 C55 1.389(16) . ?
C50 S3 1.799(11) . ?
C51 C52 1.369(18) . ?
C51 H51 0.95 . ?
C52 F12 1.353(13) . ?
C52 C53 1.354(18) . ?
C53 F13 1.362(14) . ?
C53 C54 1.384(17) . ?
C54 C55 1.377(18) . ?
C54 H54 0.95 . ?
C55 H55 0.95 . ?
Au1 P1 2.270(2) . ?
Au1 S1 2.301(2) . ?
Au1 Au2 3.0499(5) . ?
Au1 Au3 3.1126(5) . ?
Au2 P2 2.256(2) . ?
Au2 S2 2.310(2) . ?
Au2 Au3 3.2887(6) . ?
Au3 P3 2.262(2) . ?
Au3 S3 2.310(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.9(10) . . ?
C6 C1 S1 117.2(8) . . ?
C2 C1 S1 123.7(8) . . ?
C1 C2 C3 121.6(11) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 117.3(12) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
F3 C4 C5 118.1(12) . . ?
F3 C4 C3 120.1(12) . . ?
C5 C4 C3 121.8(11) . . ?
F4 C5 C4 118.0(12) . . ?
F4 C5 C6 120.1(13) . . ?
C4 C5 C6 121.9(11) . . ?
C5 C6 C1 118.5(11) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C12 C7 C8 118.4(11) . . ?
C12 C7 S2 121.0(9) . . ?
C8 C7 S2 120.6(9) . . ?
C9 C8 C7 120.0(13) . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C10 C9 C8 121.1(14) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 F8 122.7(15) . . ?
C9 C10 C11 121.6(13) . . ?
F8 C10 C11 115.6(16) . . ?
F9 C11 C10 120.6(14) . . ?
F9 C11 C12 120.6(15) . . ?
C10 C11 C12 118.8(13) . . ?
C7 C12 C11 120.2(12) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
P2 C13 P3 107.3(4) . . ?
P2 C13 P1 107.3(5) . . ?
P3 C13 P1 107.3(4) . . ?
P2 C13 H13 111.6 . . ?
P3 C13 H13 111.6 . . ?
P1 C13 H13 111.6 . . ?
C19 C14 C15 118.4(9) . . ?
C19 C14 P1 123.1(7) . . ?
C15 C14 P1 118.5(7) . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.8(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.7(10) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.7(9) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 119.1(9) . . ?
C25 C20 P1 117.3(7) . . ?
C21 C20 P1 123.6(7) . . ?
C22 C21 C20 119.9(9) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C23 C22 C21 120.6(10) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.1(10) . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
C20 C25 C24 119.8(9) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C31 C26 C27 118.9(8) . . ?
C31 C26 P2 124.2(7) . . ?
C27 C26 P2 116.9(7) . . ?
C28 C27 C26 120.0(9) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 120.0(10) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 120.7(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.8(9) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.6(9) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C37 C32 C33 118.8(8) . . ?
C37 C32 P2 123.4(7) . . ?
C33 C32 P2 117.4(7) . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.2(9) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.1(9) . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C36 C37 C32 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C39 C38 C43 119.0(9) . . ?
C39 C38 P3 123.9(7) . . ?
C43 C38 P3 117.0(7) . . ?
C38 C39 C40 120.5(9) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.5(9) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.2(9) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 121.5(9) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 119.2(9) . . ?
C42 C43 H43 120.4 . . ?
C38 C43 H43 120.4 . . ?
C49 C44 C45 119.1(9) . . ?
C49 C44 P3 123.6(7) . . ?
C45 C44 P3 117.3(7) . . ?
C46 C45 C44 120.8(9) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.3(10) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 120.8(10) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.9(10) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 120.1(10) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
C51 C50 C55 118.1(11) . . ?
C51 C50 S3 121.9(9) . . ?
C55 C50 S3 120.0(9) . . ?
C52 C51 C50 120.6(11) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
F12 C52 C53 118.8(12) . . ?
F12 C52 C51 120.6(11) . . ?
C53 C52 C51 120.6(11) . . ?
C52 C53 F13 119.8(11) . . ?
C52 C53 C54 120.5(12) . . ?
F13 C53 C54 119.6(12) . . ?
C55 C54 C53 118.9(12) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C50 121.1(12) . . ?
C54 C55 H55 119.5 . . ?
C50 C55 H55 119.5 . . ?
P1 Au1 S1 177.56(9) . . ?
P1 Au1 Au2 80.32(6) . . ?
S1 Au1 Au2 98.45(7) . . ?
P1 Au1 Au3 96.03(6) . . ?
S1 Au1 Au3 85.29(7) . . ?
Au2 Au1 Au3 64.498(13) . . ?
P2 Au2 S2 171.40(9) . . ?
P2 Au2 Au1 94.34(6) . . ?
S2 Au2 Au1 93.14(7) . . ?
P2 Au2 Au3 80.11(6) . . ?
S2 Au2 Au3 107.49(7) . . ?
Au1 Au2 Au3 58.675(11) . . ?
P3 Au3 S3 164.72(10) . . ?
P3 Au3 Au1 79.11(6) . . ?
S3 Au3 Au1 113.36(7) . . ?
P3 Au3 Au2 88.96(6) . . ?
S3 Au3 Au2 105.15(8) . . ?
Au1 Au3 Au2 56.827(12) . . ?
C14 P1 C20 106.5(4) . . ?
C14 P1 C13 108.1(4) . . ?
C20 P1 C13 105.0(4) . . ?
C14 P1 Au1 111.7(3) . . ?
C20 P1 Au1 116.5(3) . . ?
C13 P1 Au1 108.6(3) . . ?
C26 P2 C32 102.2(4) . . ?
C26 P2 C13 105.4(4) . . ?
C32 P2 C13 111.5(4) . . ?
C26 P2 Au2 116.4(3) . . ?
C32 P2 Au2 111.3(3) . . ?
C13 P2 Au2 109.8(3) . . ?
C44 P3 C38 105.0(4) . . ?
C44 P3 C13 103.5(4) . . ?
C38 P3 C13 109.5(4) . . ?
C44 P3 Au3 114.1(3) . . ?
C38 P3 Au3 110.0(3) . . ?
C13 P3 Au3 114.1(3) . . ?
C1 S1 Au1 105.2(3) . . ?
C7 S2 Au2 95.9(4) . . ?
C50 S3 Au3 97.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.8(14) . . . . ?
S1 C1 C2 C3 -177.0(8) . . . . ?
C1 C2 C3 C4 1.5(15) . . . . ?
C2 C3 C4 F3 -178.3(9) . . . . ?
C2 C3 C4 C5 -1.1(17) . . . . ?
F3 C4 C5 F4 -3.0(17) . . . . ?
C3 C4 C5 F4 179.7(11) . . . . ?
F3 C4 C5 C6 177.3(10) . . . . ?
C3 C4 C5 C6 0.0(19) . . . . ?
F4 C5 C6 C1 -179.0(10) . . . . ?
C4 C5 C6 C1 0.7(17) . . . . ?
C2 C1 C6 C5 -0.3(15) . . . . ?
S1 C1 C6 C5 176.1(8) . . . . ?
C12 C7 C8 C9 -1.4(16) . . . . ?
S2 C7 C8 C9 179.8(9) . . . . ?
C7 C8 C9 C10 0.5(19) . . . . ?
C8 C9 C10 F8 -176.1(11) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 F9 -179.5(15) . . . . ?
F8 C10 C11 F9 -3(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
F8 C10 C11 C12 176.6(12) . . . . ?
C8 C7 C12 C11 1.7(18) . . . . ?
S2 C7 C12 C11 -179.5(10) . . . . ?
F9 C11 C12 C7 178.5(13) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C19 C14 C15 C16 0.3(14) . . . . ?
P1 C14 C15 C16 -179.2(8) . . . . ?
C14 C15 C16 C17 -2.1(16) . . . . ?
C15 C16 C17 C18 2.7(16) . . . . ?
C16 C17 C18 C19 -1.6(16) . . . . ?
C17 C18 C19 C14 -0.2(15) . . . . ?
C15 C14 C19 C18 0.8(14) . . . . ?
P1 C14 C19 C18 -179.7(7) . . . . ?
C25 C20 C21 C22 1.5(14) . . . . ?
P1 C20 C21 C22 -179.5(8) . . . . ?
C20 C21 C22 C23 -0.9(16) . . . . ?
C21 C22 C23 C24 -0.1(17) . . . . ?
C22 C23 C24 C25 0.5(16) . . . . ?
C21 C20 C25 C24 -1.1(14) . . . . ?
P1 C20 C25 C24 179.9(8) . . . . ?
C23 C24 C25 C20 0.1(15) . . . . ?
C31 C26 C27 C28 0.5(14) . . . . ?
P2 C26 C27 C28 177.9(8) . . . . ?
C26 C27 C28 C29 -0.4(15) . . . . ?
C27 C28 C29 C30 -0.5(16) . . . . ?
C28 C29 C30 C31 1.3(16) . . . . ?
C29 C30 C31 C26 -1.2(15) . . . . ?
C27 C26 C31 C30 0.3(14) . . . . ?
P2 C26 C31 C30 -176.9(7) . . . . ?
C37 C32 C33 C34 -1.5(14) . . . . ?
P2 C32 C33 C34 -174.1(7) . . . . ?
C32 C33 C34 C35 2.1(15) . . . . ?
C33 C34 C35 C36 -1.8(16) . . . . ?
C34 C35 C36 C37 0.9(16) . . . . ?
C35 C36 C37 C32 -0.4(15) . . . . ?
C33 C32 C37 C36 0.7(14) . . . . ?
P2 C32 C37 C36 172.8(8) . . . . ?
C43 C38 C39 C40 -0.2(14) . . . . ?
P3 C38 C39 C40 175.5(7) . . . . ?
C38 C39 C40 C41 -0.3(15) . . . . ?
C39 C40 C41 C42 -0.2(16) . . . . ?
C40 C41 C42 C43 1.2(16) . . . . ?
C41 C42 C43 C38 -1.7(15) . . . . ?
C39 C38 C43 C42 1.2(14) . . . . ?
P3 C38 C43 C42 -174.8(7) . . . . ?
C49 C44 C45 C46 0.3(14) . . . . ?
P3 C44 C45 C46 177.2(7) . . . . ?
C44 C45 C46 C47 -2.4(15) . . . . ?
C45 C46 C47 C48 1.9(16) . . . . ?
C46 C47 C48 C49 0.6(16) . . . . ?
C47 C48 C49 C44 -2.8(15) . . . . ?
C45 C44 C49 C48 2.3(14) . . . . ?
P3 C44 C49 C48 -174.4(7) . . . . ?
C55 C50 C51 C52 1.9(17) . . . . ?
S3 C50 C51 C52 -179.7(9) . . . . ?
C50 C51 C52 F12 178.0(11) . . . . ?
C50 C51 C52 C53 -0.7(19) . . . . ?
F12 C52 C53 F13 0.0(18) . . . . ?
C51 C52 C53 F13 178.8(11) . . . . ?
F12 C52 C53 C54 -179.0(12) . . . . ?
C51 C52 C53 C54 -0.3(19) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
F13 C53 C54 C55 -179.0(11) . . . . ?
C53 C54 C55 C50 1(2) . . . . ?
C51 C50 C55 C54 -2.1(18) . . . . ?
S3 C50 C55 C54 179.4(10) . . . . ?
C19 C14 P1 C20 -46.8(9) . . . . ?
C15 C14 P1 C20 132.7(7) . . . . ?
C19 C14 P1 C13 65.6(8) . . . . ?
C15 C14 P1 C13 -114.9(7) . . . . ?
C19 C14 P1 Au1 -175.0(7) . . . . ?
C15 C14 P1 Au1 4.4(8) . . . . ?
C25 C20 P1 C14 -113.9(7) . . . . ?
C21 C20 P1 C14 67.1(8) . . . . ?
C25 C20 P1 C13 131.7(7) . . . . ?
C21 C20 P1 C13 -47.3(9) . . . . ?
C25 C20 P1 Au1 11.5(8) . . . . ?
C21 C20 P1 Au1 -167.5(7) . . . . ?
P2 C13 P1 C14 48.8(5) . . . . ?
P3 C13 P1 C14 163.9(4) . . . . ?
P2 C13 P1 C20 162.2(4) . . . . ?
P3 C13 P1 C20 -82.8(5) . . . . ?
P2 C13 P1 Au1 -72.5(4) . . . . ?
P3 C13 P1 Au1 42.5(5) . . . . ?
C31 C26 P2 C32 79.6(8) . . . . ?
C27 C26 P2 C32 -97.6(8) . . . . ?
C31 C26 P2 C13 -37.0(9) . . . . ?
C27 C26 P2 C13 145.7(7) . . . . ?
C31 C26 P2 Au2 -158.9(7) . . . . ?
C27 C26 P2 Au2 23.9(8) . . . . ?
C37 C32 P2 C26 -42.7(9) . . . . ?
C33 C32 P2 C26 129.5(7) . . . . ?
C37 C32 P2 C13 69.4(9) . . . . ?
C33 C32 P2 C13 -118.4(7) . . . . ?
C37 C32 P2 Au2 -167.6(7) . . . . ?
C33 C32 P2 Au2 4.6(8) . . . . ?
P3 C13 P2 C26 160.3(4) . . . . ?
P1 C13 P2 C26 -84.7(5) . . . . ?
P3 C13 P2 C32 50.2(5) . . . . ?
P1 C13 P2 C32 165.2(4) . . . . ?
P3 C13 P2 Au2 -73.7(4) . . . . ?
P1 C13 P2 Au2 41.4(5) . . . . ?
C49 C44 P3 C38 64.7(9) . . . . ?
C45 C44 P3 C38 -112.1(7) . . . . ?
C49 C44 P3 C13 -50.2(9) . . . . ?
C45 C44 P3 C13 133.1(7) . . . . ?
C49 C44 P3 Au3 -174.7(7) . . . . ?
C45 C44 P3 Au3 8.5(8) . . . . ?
C39 C38 P3 C44 -47.2(9) . . . . ?
C43 C38 P3 C44 128.6(7) . . . . ?
C39 C38 P3 C13 63.5(9) . . . . ?
C43 C38 P3 C13 -120.8(7) . . . . ?
C39 C38 P3 Au3 -170.4(7) . . . . ?
C43 C38 P3 Au3 5.3(8) . . . . ?
P2 C13 P3 C44 -80.5(5) . . . . ?
P1 C13 P3 C44 164.5(4) . . . . ?
P2 C13 P3 C38 167.9(4) . . . . ?
P1 C13 P3 C38 52.9(5) . . . . ?
P2 C13 P3 Au3 44.1(5) . . . . ?
P1 C13 P3 Au3 -70.9(4) . . . . ?
C6 C1 S1 Au1 159.0(7) . . . . ?
C2 C1 S1 Au1 -24.8(9) . . . . ?
C12 C7 S2 Au2 55.2(10) . . . . ?
C8 C7 S2 Au2 -126.0(8) . . . . ?
C51 C50 S3 Au3 63.3(10) . . . . ?
C55 C50 S3 Au3 -118.3(9) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_3auf4
_database_code_depnum_ccdc_archive 'CCDC 2104102'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_date             2021-05-15T22:23:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C55 H34 Au3 F12 P3 S3'
_chemical_formula_weight         1702.81
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   12.2753(6)
_cell_length_b                   20.840(3)
_cell_length_c                   20.8414(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5331.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9378
_cell_measurement_theta_min      3.509
_cell_measurement_theta_max      29.026

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             3208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 5 25 0.0565
9 -5 -25 0.0565
-6 27 -4 0.0613
6 -27 4 0.0613
1 -24 17 0.0599
9 -12 -22 0.0598
15 14 -3 0.0568
-15 -14 3 0.0568
3 -1 29 0.0606
-3 1 -29 0.0606
1 28 8 0.0616
-1 -28 -8 0.0616


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.4
_exptl_absorpt_correction_T_max  0.485
_shelx_estimated_absorpt_T_min   0.294
_shelx_estimated_absorpt_T_max   0.454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0495322
_diffrn_orient_matrix_ub_12      0.0169307
_diffrn_orient_matrix_ub_13      -0.0056674
_diffrn_orient_matrix_ub_21      -0.0222203
_diffrn_orient_matrix_ub_22      -0.0279108
_diffrn_orient_matrix_ub_23      -0.0141517
_diffrn_orient_matrix_ub_31      -0.0196255
_diffrn_orient_matrix_ub_32      -0.009962
_diffrn_orient_matrix_ub_33      0.0303857
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_number            28367
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         29.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.814
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.738
_reflns_Friedel_coverage         0.79
_reflns_number_total             12040
_reflns_number_gt                10603
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12040
_refine_ls_number_parameters     637
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.182

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.0849(6) 0.2497(5) -0.1451(4) 0.0213(7) Uani 1 1 d . . . . .
C2 C 1.1734(7) 0.2313(6) -0.1085(4) 0.034(3) Uani 1 1 d . . . . .
C3 C 1.2737(8) 0.2605(7) -0.1127(5) 0.049(3) Uani 1 1 d . . . . .
C4 C 1.2910(9) 0.3099(7) -0.1552(6) 0.055(4) Uani 1 1 d . . . . .
H4 H 1.36027 0.329768 -0.159479 0.066 Uiso 1 1 calc R U . . .
C5 C 1.2036(10) 0.3289(7) -0.1911(5) 0.044(3) Uani 1 1 d . . . . .
C6 C 1.1033(8) 0.3012(5) -0.1877(4) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.6759(7) 0.4199(5) -0.1456(3) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.7009(7) 0.4766(5) -0.1137(3) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.6299(7) 0.5265(5) -0.1097(4) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.5283(7) 0.5246(5) -0.1388(4) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.479201 0.559821 -0.136441 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5023(7) 0.4690(6) -0.1713(4) 0.028(2) Uani 1 1 d . . . . .
C12 C 0.5722(7) 0.4185(5) -0.1737(3) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.7670(6) 0.2484(4) 0.0911(3) 0.0145(18) Uani 1 1 d . . . . .
H13 H 0.759146 0.250393 0.138777 0.017 Uiso 1 1 calc R U . . .
C14 C 0.9705(6) 0.1795(5) 0.1246(4) 0.0213(7) Uani 1 1 d . . . . .
C15 C 0.9538(7) 0.1816(5) 0.1913(4) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.882341 0.18587 0.208355 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0426(8) 0.1774(6) 0.2316(4) 0.034(3) Uani 1 1 d . . . . .
H16 H 1.031555 0.178877 0.276736 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1464(7) 0.1712(5) 0.2083(4) 0.034(3) Uani 1 1 d . . . . .
H17 H 1.206269 0.168618 0.237065 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1638(7) 0.1687(5) 0.1431(4) 0.034(2) Uani 1 1 d . . . . .
H18 H 1.235751 0.163734 0.127015 0.041 Uiso 1 1 calc R U . . .
C19 C 1.0764(6) 0.1733(5) 0.1003(4) 0.022(2) Uani 1 1 d . . . . .
H19 H 1.088711 0.172259 0.055303 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7863(7) 0.1063(5) 0.0753(4) 0.0213(7) Uani 1 1 d . . . . .
C21 C 0.7530(7) 0.0827(5) 0.1342(4) 0.021(2) Uani 1 1 d . . . . .
H21 H 0.770644 0.105388 0.172347 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6936(7) 0.0255(5) 0.1378(4) 0.028(2) Uani 1 1 d . . . . .
H22 H 0.670041 0.009436 0.178115 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6698(9) -0.0071(5) 0.0822(4) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.628639 -0.045617 0.084474 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7042(7) 0.0147(5) 0.0235(4) 0.0213(7) Uani 1 1 d . . . . .
H24 H 0.687528 -0.008777 -0.014261 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7635(6) 0.0712(5) 0.0196(4) 0.019(2) Uani 1 1 d . . . . .
H25 H 0.788596 0.086066 -0.020862 0.023 Uiso 1 1 calc R U . . .
C26 C 0.9707(6) 0.3261(4) 0.0800(3) 0.0157(18) Uani 1 1 d . . . . .
C27 C 1.0486(6) 0.3268(4) 0.0308(4) 0.0182(19) Uani 1 1 d . . . . .
H27 H 1.026469 0.326664 -0.01286 0.022 Uiso 1 1 calc R U . . .
C28 C 1.1586(7) 0.3278(5) 0.0467(4) 0.024(2) Uani 1 1 d . . . . .
H28 H 1.211864 0.327539 0.01364 0.029 Uiso 1 1 calc R U . . .
C29 C 1.1911(8) 0.3290(5) 0.1097(4) 0.0213(7) Uani 1 1 d . . . . .
H29 H 1.266475 0.329579 0.120025 0.026 Uiso 1 1 calc R U . . .
C30 C 1.1155(7) 0.3294(5) 0.1575(4) 0.029(2) Uani 1 1 d . . . . .
H30 H 1.139051 0.330512 0.200871 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0047(7) 0.3283(5) 0.1441(4) 0.021(2) Uani 1 1 d . . . . .
H31 H 0.952818 0.328968 0.177896 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7652(6) 0.3900(5) 0.1025(4) 0.0213(7) Uani 1 1 d . . . . .
C33 C 0.7309(6) 0.4431(5) 0.0673(4) 0.0213(7) Uani 1 1 d . . . . .
H33 H 0.737892 0.442515 0.021892 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6873(7) 0.4961(5) 0.0964(4) 0.025(2) Uani 1 1 d . . . . .
H34 H 0.663699 0.531508 0.071266 0.03 Uiso 1 1 calc R U . . .
C35 C 0.6776(7) 0.4978(5) 0.1632(4) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.648899 0.534655 0.18398 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7103(7) 0.4450(5) 0.1986(4) 0.031(2) Uani 1 1 d . . . . .
H36 H 0.702578 0.445519 0.243995 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7540(7) 0.3916(5) 0.1691(3) 0.026(2) Uani 1 1 d . . . . .
H37 H 0.776451 0.355864 0.19412 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5573(6) 0.1795(5) 0.0997(3) 0.0179(19) Uani 1 1 d . . . . .
C39 C 0.5528(7) 0.1818(5) 0.1669(4) 0.026(2) Uani 1 1 d . . . . .
H39 H 0.592348 0.213657 0.189695 0.031 Uiso 1 1 calc R U . . .
C40 C 0.4905(7) 0.1374(5) 0.1997(4) 0.030(2) Uani 1 1 d . . . . .
H40 H 0.488444 0.138727 0.245223 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4318(7) 0.0915(5) 0.1681(4) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.389186 0.061472 0.191471 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4348(7) 0.0890(5) 0.1015(4) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.394665 0.057102 0.07909 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4967(6) 0.1331(5) 0.0681(4) 0.020(2) Uani 1 1 d . . . . .
H43 H 0.497692 0.131705 0.022528 0.024 Uiso 1 1 calc R U . . .
C44 C 0.5556(7) 0.3103(5) 0.0555(4) 0.0213(7) Uani 1 1 d . . . . .
C45 C 0.5260(6) 0.3412(5) -0.0005(4) 0.0213(7) Uani 1 1 d . . . . .
H45 H 0.545253 0.32301 -0.040727 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4685(7) 0.3984(5) 0.0011(5) 0.034(2) Uani 1 1 d . . . . .
H46 H 0.450198 0.419726 -0.03769 0.04 Uiso 1 1 calc R U . . .
C47 C 0.4380(7) 0.4243(6) 0.0590(5) 0.043(3) Uani 1 1 d . . . . .
H47 H 0.398271 0.463368 0.059973 0.051 Uiso 1 1 calc R U . . .
C48 C 0.4645(7) 0.3941(5) 0.1158(5) 0.032(2) Uani 1 1 d . . . . .
H48 H 0.443067 0.41218 0.155666 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5224(7) 0.3375(5) 0.1139(4) 0.026(2) Uani 1 1 d . . . . .
H49 H 0.540124 0.316385 0.152969 0.031 Uiso 1 1 calc R U . . .
C50 C 0.6352(7) 0.0887(5) -0.1496(4) 0.022(2) Uani 1 1 d . . . . .
C51 C 0.5369(7) 0.0712(5) -0.1226(4) 0.026(2) Uani 1 1 d . . . . .
C52 C 0.5045(8) 0.0090(6) -0.1178(4) 0.034(3) Uani 1 1 d . . . . .
C53 C 0.5660(10) -0.0400(6) -0.1408(4) 0.046(3) Uani 1 1 d . . . . .
H53 H 0.542367 -0.083264 -0.1379 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6634(11) -0.0242(6) -0.1685(4) 0.041(3) Uani 1 1 d . . . . .
C55 C 0.6965(8) 0.0388(6) -0.1737(4) 0.034(3) Uani 1 1 d . . . . .
Au1 Au 0.91119(2) 0.19884(2) -0.03701(2) 0.01788(7) Uani 1 1 d . . . . .
Au2 Au 0.79967(2) 0.33102(2) -0.04825(2) 0.01630(7) Uani 1 1 d . . . . .
Au3 Au 0.65968(2) 0.20494(2) -0.05188(2) 0.01943(8) Uani 1 1 d . . . . .
F1 F 1.1629(4) 0.1821(3) -0.0663(2) 0.0431(16) Uani 1 1 d . . . . .
F2 F 1.3557(4) 0.2389(4) -0.0754(3) 0.069(2) Uani 1 1 d . . . . .
F4 F 1.2158(5) 0.3795(4) -0.2326(3) 0.066(2) Uani 1 1 d . . . . .
F5 F 1.0234(5) 0.3224(3) -0.2243(2) 0.0442(18) Uani 1 1 d . . . . .
F6 F 0.7989(4) 0.4827(3) -0.0843(2) 0.0281(13) Uani 1 1 d . . . . .
F7 F 0.6597(4) 0.5794(3) -0.0773(2) 0.0376(14) Uani 1 1 d . . . . .
F9 F 0.4036(4) 0.4634(3) -0.1990(2) 0.0408(16) Uani 1 1 d . . . . .
F10 F 0.5405(4) 0.3656(3) -0.2057(2) 0.0321(15) Uani 1 1 d . . . . .
F11 F 0.4693(4) 0.1165(3) -0.0995(2) 0.0371(15) Uani 1 1 d . . . . .
F12 F 0.4074(5) -0.0045(3) -0.0888(2) 0.0561(19) Uani 1 1 d . . . . .
F14 F 0.7299(6) -0.0708(4) -0.1928(3) 0.070(2) Uani 1 1 d . . . . .
F15 F 0.7944(4) 0.0508(3) -0.2021(2) 0.0468(18) Uani 1 1 d . . . . .
P1 P 0.86035(17) 0.18128(12) 0.06627(9) 0.0154(5) Uani 1 1 d . . . . .
P2 P 0.82689(17) 0.32423(12) 0.05872(9) 0.0146(5) Uani 1 1 d . . . . .
P3 P 0.63179(17) 0.23630(12) 0.05105(9) 0.0167(5) Uani 1 1 d . . . . .
S1 S 0.95580(18) 0.21406(13) -0.14328(9) 0.0244(5) Uani 1 1 d . . . . .
S2 S 0.76644(19) 0.35451(13) -0.15442(9) 0.0251(6) Uani 1 1 d . . . . .
S3 S 0.6828(2) 0.16826(14) -0.15563(10) 0.0314(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.382(12) . ?
C1 C6 1.411(13) . ?
C1 S1 1.750(9) . ?
C2 F1 1.358(11) . ?
C2 C3 1.376(14) . ?
C3 F2 1.351(12) . ?
C3 C4 1.373(17) . ?
C4 C5 1.366(17) . ?
C4 H4 0.95 . ?
C5 C6 1.361(15) . ?
C5 F4 1.372(14) . ?
C6 F5 1.318(11) . ?
C7 C8 1.390(13) . ?
C7 C12 1.402(11) . ?
C7 S2 1.768(9) . ?
C8 F6 1.355(9) . ?
C8 C9 1.359(13) . ?
C9 F7 1.346(11) . ?
C9 C10 1.387(12) . ?
C10 C11 1.380(14) . ?
C10 H10 0.95 . ?
C11 F9 1.348(9) . ?
C11 C12 1.359(13) . ?
C12 F10 1.345(10) . ?
C13 P2 1.868(9) . ?
C13 P3 1.875(7) . ?
C13 P1 1.881(8) . ?
C13 H13 1 . ?
C14 C19 1.401(11) . ?
C14 C15 1.407(11) . ?
C14 P1 1.818(8) . ?
C15 C16 1.380(12) . ?
C15 H15 0.95 . ?
C16 C17 1.370(13) . ?
C16 H16 0.95 . ?
C17 C18 1.377(12) . ?
C17 H17 0.95 . ?
C18 C19 1.398(11) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.383(11) . ?
C20 C25 1.401(11) . ?
C20 P1 1.818(10) . ?
C21 C22 1.399(13) . ?
C21 H21 0.95 . ?
C22 C23 1.375(12) . ?
C22 H22 0.95 . ?
C23 C24 1.371(12) . ?
C23 H23 0.95 . ?
C24 C25 1.385(12) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.400(10) . ?
C26 C27 1.402(10) . ?
C26 P2 1.821(8) . ?
C27 C28 1.391(11) . ?
C27 H27 0.95 . ?
C28 C29 1.372(11) . ?
C28 H28 0.95 . ?
C29 C30 1.360(12) . ?
C29 H29 0.95 . ?
C30 C31 1.388(12) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.393(12) . ?
C32 C37 1.395(10) . ?
C32 P2 1.812(9) . ?
C33 C34 1.368(12) . ?
C33 H33 0.95 . ?
C34 C35 1.398(11) . ?
C34 H34 0.95 . ?
C35 C36 1.385(13) . ?
C35 H35 0.95 . ?
C36 C37 1.380(12) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C43 1.387(12) . ?
C38 C39 1.402(10) . ?
C38 P3 1.807(9) . ?
C39 C40 1.382(13) . ?
C39 H39 0.95 . ?
C40 C41 1.367(13) . ?
C40 H40 0.95 . ?
C41 C42 1.389(11) . ?
C41 H41 0.95 . ?
C42 C43 1.381(12) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C44 C45 1.383(11) . ?
C44 C49 1.403(12) . ?
C44 P3 1.806(10) . ?
C45 C46 1.385(13) . ?
C45 H45 0.95 . ?
C46 C47 1.373(13) . ?
C46 H46 0.95 . ?
C47 C48 1.377(14) . ?
C47 H47 0.95 . ?
C48 C49 1.379(14) . ?
C48 H48 0.95 . ?
C49 H49 0.95 . ?
C50 C55 1.380(14) . ?
C50 C51 1.380(12) . ?
C50 S3 1.762(10) . ?
C51 F11 1.345(11) . ?
C51 C52 1.359(14) . ?
C52 C53 1.357(15) . ?
C52 F12 1.366(10) . ?
C53 C54 1.368(16) . ?
C53 H53 0.95 . ?
C54 F14 1.366(13) . ?
C54 C55 1.379(16) . ?
C55 F15 1.362(10) . ?
Au1 P1 2.271(2) . ?
Au1 S1 2.303(2) . ?
Au1 Au2 3.0847(6) . ?
Au1 Au3 3.1054(4) . ?
Au2 P2 2.259(2) . ?
Au2 S2 2.303(2) . ?
Au2 Au3 3.1405(5) . ?
Au3 P3 2.268(2) . ?
Au3 S3 2.311(2) . ?

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 115.6(8) . . ?
C2 C1 S1 125.6(7) . . ?
C6 C1 S1 118.8(7) . . ?
F1 C2 C3 117.4(10) . . ?
F1 C2 C1 119.5(8) . . ?
C3 C2 C1 123.1(10) . . ?
F2 C3 C4 120.4(10) . . ?
F2 C3 C2 118.8(12) . . ?
C4 C3 C2 120.7(11) . . ?
C5 C4 C3 116.6(11) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C6 C5 C4 124.0(12) . . ?
C6 C5 F4 117.2(12) . . ?
C4 C5 F4 118.8(11) . . ?
F5 C6 C5 120.1(10) . . ?
F5 C6 C1 119.9(8) . . ?
C5 C6 C1 120.0(11) . . ?
C8 C7 C12 114.7(8) . . ?
C8 C7 S2 124.5(7) . . ?
C12 C7 S2 120.7(7) . . ?
F6 C8 C9 118.0(8) . . ?
F6 C8 C7 119.5(8) . . ?
C9 C8 C7 122.5(8) . . ?
F7 C9 C8 118.9(8) . . ?
F7 C9 C10 119.1(9) . . ?
C8 C9 C10 122.0(9) . . ?
C11 C10 C9 116.4(9) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
F9 C11 C12 119.0(10) . . ?
F9 C11 C10 119.4(9) . . ?
C12 C11 C10 121.6(8) . . ?
F10 C12 C11 118.1(8) . . ?
F10 C12 C7 119.1(8) . . ?
C11 C12 C7 122.8(9) . . ?
P2 C13 P3 107.6(4) . . ?
P2 C13 P1 106.9(4) . . ?
P3 C13 P1 108.5(4) . . ?
P2 C13 H13 111.2 . . ?
P3 C13 H13 111.2 . . ?
P1 C13 H13 111.2 . . ?
C19 C14 C15 119.7(7) . . ?
C19 C14 P1 116.8(6) . . ?
C15 C14 P1 123.4(6) . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.7(9) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 120.5(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 119.2(8) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C21 C20 C25 119.4(9) . . ?
C21 C20 P1 123.0(7) . . ?
C25 C20 P1 117.6(6) . . ?
C20 C21 C22 120.3(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.5(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 119.9(8) . . ?
C24 C25 H25 120 . . ?
C20 C25 H25 120 . . ?
C31 C26 C27 119.6(7) . . ?
C31 C26 P2 121.5(6) . . ?
C27 C26 P2 118.9(5) . . ?
C28 C27 C26 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.7(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.4(8) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.9(8) . . ?
C30 C31 H31 120.5 . . ?
C26 C31 H31 120.5 . . ?
C33 C32 C37 118.3(9) . . ?
C33 C32 P2 117.5(6) . . ?
C37 C32 P2 124.1(7) . . ?
C34 C33 C32 121.8(8) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.7(9) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.1(9) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C32 120.1(9) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C43 C38 C39 118.5(8) . . ?
C43 C38 P3 117.5(6) . . ?
C39 C38 P3 123.9(7) . . ?
C40 C39 C38 119.5(9) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 121.5(8) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.6(9) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 119.6(9) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C38 121.3(8) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
C45 C44 C49 117.9(9) . . ?
C45 C44 P3 119.4(6) . . ?
C49 C44 P3 122.7(7) . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.9(9) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.7(10) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.2(9) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C44 121.3(9) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C55 C50 C51 115.2(9) . . ?
C55 C50 S3 120.2(8) . . ?
C51 C50 S3 124.6(8) . . ?
F11 C51 C52 117.5(9) . . ?
F11 C51 C50 119.9(9) . . ?
C52 C51 C50 122.5(10) . . ?
C53 C52 C51 121.9(10) . . ?
C53 C52 F12 119.1(11) . . ?
C51 C52 F12 119.0(10) . . ?
C52 C53 C54 117.1(11) . . ?
C52 C53 H53 121.5 . . ?
C54 C53 H53 121.5 . . ?
F14 C54 C53 120.6(12) . . ?
F14 C54 C55 118.1(12) . . ?
C53 C54 C55 121.3(11) . . ?
F15 C55 C54 117.9(11) . . ?
F15 C55 C50 120.1(11) . . ?
C54 C55 C50 121.9(10) . . ?
P1 Au1 S1 177.37(8) . . ?
P1 Au1 Au2 95.39(6) . . ?
S1 Au1 Au2 84.81(7) . . ?
P1 Au1 Au3 80.09(5) . . ?
S1 Au1 Au3 97.75(6) . . ?
Au2 Au1 Au3 60.971(10) . . ?
P2 Au2 S2 171.11(9) . . ?
P2 Au2 Au1 78.67(6) . . ?
S2 Au2 Au1 109.96(6) . . ?
P2 Au2 Au3 93.00(6) . . ?
S2 Au2 Au3 93.31(7) . . ?
Au1 Au2 Au3 59.840(12) . . ?
P3 Au3 S3 177.01(9) . . ?
P3 Au3 Au1 93.87(5) . . ?
S3 Au3 Au1 87.59(6) . . ?
P3 Au3 Au2 79.56(6) . . ?
S3 Au3 Au2 103.43(7) . . ?
Au1 Au3 Au2 59.189(11) . . ?
C20 P1 C14 106.6(4) . . ?
C20 P1 C13 107.8(4) . . ?
C14 P1 C13 106.5(4) . . ?
C20 P1 Au1 112.0(3) . . ?
C14 P1 Au1 115.6(3) . . ?
C13 P1 Au1 107.9(3) . . ?
C32 P2 C26 105.4(4) . . ?
C32 P2 C13 107.1(4) . . ?
C26 P2 C13 108.1(4) . . ?
C32 P2 Au2 112.8(3) . . ?
C26 P2 Au2 112.5(2) . . ?
C13 P2 Au2 110.5(2) . . ?
C44 P3 C38 105.6(4) . . ?
C44 P3 C13 108.7(4) . . ?
C38 P3 C13 106.7(4) . . ?
C44 P3 Au3 111.9(3) . . ?
C38 P3 Au3 114.7(3) . . ?
C13 P3 Au3 109.0(2) . . ?
C1 S1 Au1 107.1(3) . . ?
C7 S2 Au2 100.1(2) . . ?
C50 S3 Au3 101.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 -179.9(8) . . . . ?
S1 C1 C2 F1 -0.6(13) . . . . ?
C6 C1 C2 C3 -0.3(14) . . . . ?
S1 C1 C2 C3 178.9(8) . . . . ?
F1 C2 C3 F2 0.2(14) . . . . ?
C1 C2 C3 F2 -179.4(9) . . . . ?
F1 C2 C3 C4 178.7(9) . . . . ?
C1 C2 C3 C4 -0.9(17) . . . . ?
F2 C3 C4 C5 -179.9(9) . . . . ?
C2 C3 C4 C5 1.6(17) . . . . ?
C3 C4 C5 C6 -1.4(17) . . . . ?
C3 C4 C5 F4 177.7(10) . . . . ?
C4 C5 C6 F5 -179.7(10) . . . . ?
F4 C5 C6 F5 1.2(14) . . . . ?
C4 C5 C6 C1 0.2(16) . . . . ?
F4 C5 C6 C1 -178.8(8) . . . . ?
C2 C1 C6 F5 -179.5(8) . . . . ?
S1 C1 C6 F5 1.3(12) . . . . ?
C2 C1 C6 C5 0.6(14) . . . . ?
S1 C1 C6 C5 -178.7(8) . . . . ?
C12 C7 C8 F6 179.4(6) . . . . ?
S2 C7 C8 F6 -3.0(11) . . . . ?
C12 C7 C8 C9 0.4(12) . . . . ?
S2 C7 C8 C9 178.0(6) . . . . ?
F6 C8 C9 F7 0.2(11) . . . . ?
C7 C8 C9 F7 179.3(7) . . . . ?
F6 C8 C9 C10 179.4(7) . . . . ?
C7 C8 C9 C10 -1.6(13) . . . . ?
F7 C9 C10 C11 -180.0(7) . . . . ?
C8 C9 C10 C11 0.9(12) . . . . ?
C9 C10 C11 F9 178.1(7) . . . . ?
C9 C10 C11 C12 0.9(12) . . . . ?
F9 C11 C12 F10 1.9(11) . . . . ?
C10 C11 C12 F10 179.2(7) . . . . ?
F9 C11 C12 C7 -179.4(7) . . . . ?
C10 C11 C12 C7 -2.1(13) . . . . ?
C8 C7 C12 F10 -179.9(7) . . . . ?
S2 C7 C12 F10 2.4(10) . . . . ?
C8 C7 C12 C11 1.4(11) . . . . ?
S2 C7 C12 C11 -176.2(6) . . . . ?
C19 C14 C15 C16 -0.1(15) . . . . ?
P1 C14 C15 C16 177.4(8) . . . . ?
C14 C15 C16 C17 -0.1(17) . . . . ?
C15 C16 C17 C18 -0.3(17) . . . . ?
C16 C17 C18 C19 0.9(16) . . . . ?
C17 C18 C19 C14 -1.0(15) . . . . ?
C15 C14 C19 C18 0.6(14) . . . . ?
P1 C14 C19 C18 -177.0(8) . . . . ?
C25 C20 C21 C22 -2.4(13) . . . . ?
P1 C20 C21 C22 178.2(7) . . . . ?
C20 C21 C22 C23 0.7(14) . . . . ?
C21 C22 C23 C24 0.9(15) . . . . ?
C22 C23 C24 C25 -0.6(14) . . . . ?
C23 C24 C25 C20 -1.1(13) . . . . ?
C21 C20 C25 C24 2.6(13) . . . . ?
P1 C20 C25 C24 -178.0(6) . . . . ?
C31 C26 C27 C28 1.9(14) . . . . ?
P2 C26 C27 C28 -179.5(7) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C27 C28 C29 C30 -0.1(16) . . . . ?
C28 C29 C30 C31 0.3(17) . . . . ?
C29 C30 C31 C26 0.6(16) . . . . ?
C27 C26 C31 C30 -1.7(14) . . . . ?
P2 C26 C31 C30 179.8(8) . . . . ?
C37 C32 C33 C34 0.2(13) . . . . ?
P2 C32 C33 C34 -177.4(7) . . . . ?
C32 C33 C34 C35 0.7(14) . . . . ?
C33 C34 C35 C36 -1.4(14) . . . . ?
C34 C35 C36 C37 1.2(14) . . . . ?
C35 C36 C37 C32 -0.4(14) . . . . ?
C33 C32 C37 C36 -0.4(13) . . . . ?
P2 C32 C37 C36 177.1(7) . . . . ?
C43 C38 C39 C40 1.3(13) . . . . ?
P3 C38 C39 C40 177.8(7) . . . . ?
C38 C39 C40 C41 -0.8(14) . . . . ?
C39 C40 C41 C42 0.3(15) . . . . ?
C40 C41 C42 C43 -0.4(14) . . . . ?
C41 C42 C43 C38 1.0(14) . . . . ?
C39 C38 C43 C42 -1.4(13) . . . . ?
P3 C38 C43 C42 -178.2(7) . . . . ?
C49 C44 C45 C46 2.2(13) . . . . ?
P3 C44 C45 C46 -179.3(7) . . . . ?
C44 C45 C46 C47 -1.6(14) . . . . ?
C45 C46 C47 C48 0.4(15) . . . . ?
C46 C47 C48 C49 0.1(15) . . . . ?
C47 C48 C49 C44 0.6(14) . . . . ?
C45 C44 C49 C48 -1.7(13) . . . . ?
P3 C44 C49 C48 179.9(7) . . . . ?
C55 C50 C51 F11 -177.9(7) . . . . ?
S3 C50 C51 F11 1.0(11) . . . . ?
C55 C50 C51 C52 2.5(12) . . . . ?
S3 C50 C51 C52 -178.6(7) . . . . ?
F11 C51 C52 C53 178.7(8) . . . . ?
C50 C51 C52 C53 -1.8(14) . . . . ?
F11 C51 C52 F12 -1.4(12) . . . . ?
C50 C51 C52 F12 178.2(7) . . . . ?
C51 C52 C53 C54 1.0(14) . . . . ?
F12 C52 C53 C54 -178.9(8) . . . . ?
C52 C53 C54 F14 -180.0(8) . . . . ?
C52 C53 C54 C55 -1.2(14) . . . . ?
F14 C54 C55 F15 -0.9(13) . . . . ?
C53 C54 C55 F15 -179.8(8) . . . . ?
F14 C54 C55 C50 -179.0(7) . . . . ?
C53 C54 C55 C50 2.2(15) . . . . ?
C51 C50 C55 F15 179.3(7) . . . . ?
S3 C50 C55 F15 0.3(11) . . . . ?
C51 C50 C55 C54 -2.7(13) . . . . ?
S3 C50 C55 C54 178.3(7) . . . . ?
C21 C20 P1 C14 48.2(8) . . . . ?
C25 C20 P1 C14 -131.2(7) . . . . ?
C21 C20 P1 C13 -65.9(8) . . . . ?
C25 C20 P1 C13 114.7(7) . . . . ?
C21 C20 P1 Au1 175.5(7) . . . . ?
C25 C20 P1 Au1 -3.9(7) . . . . ?
C19 C14 P1 C20 110.1(8) . . . . ?
C15 C14 P1 C20 -67.5(9) . . . . ?
C19 C14 P1 C13 -135.0(7) . . . . ?
C15 C14 P1 C13 47.5(9) . . . . ?
C19 C14 P1 Au1 -15.1(9) . . . . ?
C15 C14 P1 Au1 167.4(7) . . . . ?
P2 C13 P1 C20 -163.3(4) . . . . ?
P3 C13 P1 C20 -47.5(5) . . . . ?
P2 C13 P1 C14 82.7(4) . . . . ?
P3 C13 P1 C14 -161.6(4) . . . . ?
P2 C13 P1 Au1 -42.1(4) . . . . ?
P3 C13 P1 Au1 73.7(4) . . . . ?
C33 C32 P2 C26 109.3(7) . . . . ?
C37 C32 P2 C26 -68.2(8) . . . . ?
C33 C32 P2 C13 -135.7(7) . . . . ?
C37 C32 P2 C13 46.8(8) . . . . ?
C33 C32 P2 Au2 -13.9(8) . . . . ?
C37 C32 P2 Au2 168.6(7) . . . . ?
C31 C26 P2 C32 50.8(9) . . . . ?
C27 C26 P2 C32 -127.7(7) . . . . ?
C31 C26 P2 C13 -63.5(9) . . . . ?
C27 C26 P2 C13 118.0(7) . . . . ?
C31 C26 P2 Au2 174.2(7) . . . . ?
C27 C26 P2 Au2 -4.3(8) . . . . ?
P3 C13 P2 C32 81.6(4) . . . . ?
P1 C13 P2 C32 -162.0(4) . . . . ?
P3 C13 P2 C26 -165.2(4) . . . . ?
P1 C13 P2 C26 -48.9(5) . . . . ?
P3 C13 P2 Au2 -41.6(4) . . . . ?
P1 C13 P2 Au2 74.7(3) . . . . ?
C45 C44 P3 C38 -127.8(7) . . . . ?
C49 C44 P3 C38 50.6(8) . . . . ?
C45 C44 P3 C13 118.1(7) . . . . ?
C49 C44 P3 C13 -63.5(8) . . . . ?
C45 C44 P3 Au3 -2.3(8) . . . . ?
C49 C44 P3 Au3 176.0(6) . . . . ?
C43 C38 P3 C44 104.8(7) . . . . ?
C39 C38 P3 C44 -71.7(8) . . . . ?
C43 C38 P3 C13 -139.7(7) . . . . ?
C39 C38 P3 C13 43.7(8) . . . . ?
C43 C38 P3 Au3 -18.9(8) . . . . ?
C39 C38 P3 Au3 164.6(6) . . . . ?
P2 C13 P3 C44 -48.7(5) . . . . ?
P1 C13 P3 C44 -163.9(4) . . . . ?
P2 C13 P3 C38 -162.0(4) . . . . ?
P1 C13 P3 C38 82.7(4) . . . . ?
P2 C13 P3 Au3 73.5(4) . . . . ?
P1 C13 P3 Au3 -41.7(4) . . . . ?
C2 C1 S1 Au1 44.5(9) . . . . ?
C6 C1 S1 Au1 -136.3(7) . . . . ?
C8 C7 S2 Au2 59.0(7) . . . . ?
C12 C7 S2 Au2 -123.6(6) . . . . ?
C55 C50 S3 Au3 -131.0(6) . . . . ?
C51 C50 S3 Au3 50.2(7) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_3auf1
_database_code_depnum_ccdc_archive 'CCDC 2104100'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_date             2021-05-15T22:17:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C55 H43 Au3 F3 P3 S3'
_chemical_formula_weight         1540.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   15.2146(7)
_cell_length_b                   20.9398(7)
_cell_length_c                   15.5266(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.295(4)
_cell_angle_gamma                90
_cell_volume                     4881.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10516
_cell_measurement_theta_min      3.3202
_cell_measurement_theta_max      29.531

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_F_000             2920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 12 -14 0.0418
-16 -12 14 0.0418
-13 -1 -15 0.0946
13 1 15 0.0946
-6 27 8 0.0821
6 -27 -8 0.0821


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.271
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  0.476
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.524

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0062846
_diffrn_orient_matrix_ub_12      -0.0331259
_diffrn_orient_matrix_ub_13      -0.005917
_diffrn_orient_matrix_ub_21      -0.0363992
_diffrn_orient_matrix_ub_22      -0.0067248
_diffrn_orient_matrix_ub_23      0.0219925
_diffrn_orient_matrix_ub_31      -0.0295581
_diffrn_orient_matrix_ub_32      0.0012664
_diffrn_orient_matrix_ub_33      -0.040298
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_number            25954
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         29.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_reflns_Friedel_coverage         0
_reflns_number_total             11511
_reflns_number_gt                9278
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+31.9740P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11511
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.25

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.00063(2) 0.15439(2) 0.00621(2) 0.01417(7) Uani 1 1 d . . . . .
Au2 Au 0.06495(2) 0.25096(2) -0.11948(2) 0.01867(8) Uani 1 1 d . . . . .
Au3 Au -0.06419(2) 0.29507(2) 0.02056(2) 0.01645(8) Uani 1 1 d . . . . .
C1 C -0.0456(5) 0.0633(4) -0.1661(5) 0.0198(17) Uani 1 1 d . . . . .
C2 C 0.0221(5) 0.0247(4) -0.1233(5) 0.0218(18) Uani 1 1 d . . . . .
H2 H 0.045236 0.031868 -0.06354 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0553(6) -0.0236(4) -0.1679(6) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.102535 -0.04869 -0.138009 0.037 Uiso 0.399(7) 1 calc R U P A 2
C4 C 0.0239(6) -0.0376(4) -0.2534(6) 0.0265(19) Uani 1 1 d . . . . .
H4 H 0.047336 -0.072 -0.282449 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0422(7) 0.0001(4) -0.2945(6) 0.031(2) Uani 1 1 d . . . . .
H5 H -0.065366 -0.008474 -0.353868 0.037 Uiso 0.601(7) 1 calc R U P A 1
C6 C -0.0777(6) 0.0511(4) -0.2532(5) 0.0233(18) Uani 1 1 d . . . . .
H6 H -0.12321 0.077009 -0.284481 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1508(5) 0.2613(3) 0.1013(4) 0.0096(14) Uani 1 1 d . . . . .
H13 H 0.204197 0.270628 0.146014 0.011 Uiso 1 1 calc R U . . .
C7 C 0.0438(6) 0.3080(4) -0.3061(5) 0.0259(19) Uani 1 1 d . . . . .
C12 C 0.0649(6) 0.3687(5) -0.2787(5) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.039737 0.386353 -0.231839 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1229(7) 0.4048(5) -0.3187(6) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.1612(7) 0.3832(5) -0.3865(6) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.201998 0.408528 -0.411981 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1377(7) 0.3230(5) -0.4158(6) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.161138 0.306899 -0.464639 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0806(7) 0.2843(5) -0.3769(6) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.066753 0.242369 -0.398152 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2457(5) 0.1761(4) -0.0099(5) 0.0139(15) Uani 1 1 d . . . . .
C27 C 0.2119(5) 0.1295(4) -0.0702(5) 0.0172(16) Uani 1 1 d . . . . .
H27 H 0.156027 0.136002 -0.106401 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2591(6) 0.0734(4) -0.0779(5) 0.0236(18) Uani 1 1 d . . . . .
H28 H 0.235721 0.042237 -0.119849 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3405(6) 0.0628(4) -0.0245(5) 0.0223(18) Uani 1 1 d . . . . .
H29 H 0.372341 0.024187 -0.028917 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3743(6) 0.1091(4) 0.0349(5) 0.0269(19) Uani 1 1 d . . . . .
H30 H 0.430428 0.102652 0.070647 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3268(5) 0.1655(4) 0.0434(5) 0.0165(16) Uani 1 1 d . . . . .
H31 H 0.350169 0.196557 0.085569 0.02 Uiso 1 1 calc R U . . .
C32 C 0.2621(5) 0.3128(3) -0.0170(5) 0.0140(15) Uani 1 1 d . . . . .
C33 C 0.2494(5) 0.3500(4) -0.0922(5) 0.0169(16) Uani 1 1 d . . . . .
H33 H 0.200091 0.34212 -0.136845 0.02 Uiso 1 1 calc R U . . .
C34 C 0.3087(6) 0.3985(4) -0.1016(5) 0.0250(19) Uani 1 1 d . . . . .
H34 H 0.298399 0.425213 -0.151692 0.03 Uiso 1 1 calc R U . . .
C35 C 0.3818(6) 0.4084(4) -0.0399(6) 0.0241(19) Uani 1 1 d . . . . .
H35 H 0.423331 0.440814 -0.04817 0.029 Uiso 1 1 calc R U . . .
C36 C 0.3956(6) 0.3714(4) 0.0352(5) 0.0230(18) Uani 1 1 d . . . . .
H36 H 0.446445 0.378718 0.078294 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3359(5) 0.3239(4) 0.0475(5) 0.0172(16) Uani 1 1 d . . . . .
H37 H 0.344949 0.298963 0.099258 0.021 Uiso 1 1 calc R U . . .
C50 C -0.2604(6) 0.3259(4) 0.0290(5) 0.0248(19) Uani 1 1 d . . . . .
C55 C -0.3253(6) 0.3694(4) -0.0051(6) 0.031(2) Uani 1 1 d . . . . .
H55 H -0.342014 0.374366 -0.066355 0.038 Uiso 1 1 calc R U . . .
C54 C -0.3660(6) 0.4065(5) 0.0540(8) 0.040(3) Uani 1 1 d . . . . .
H54 H -0.410936 0.436115 0.030652 0.048 Uiso 0.399(7) 1 calc R U P A 2
C53 C -0.3447(7) 0.4020(5) 0.1408(9) 0.052(3) Uani 1 1 d . . . . .
H53 H -0.372593 0.428127 0.178531 0.062 Uiso 1 1 calc R U . . .
C52 C -0.2791(8) 0.3570(6) 0.1738(8) 0.050(3) Uani 1 1 d . . . . .
H52 H -0.263251 0.351887 0.235168 0.059 Uiso 0.601(7) 1 calc R U P A 1
C51 C -0.2380(6) 0.3205(5) 0.1192(6) 0.031(2) Uani 1 1 d . . . . .
H51 H -0.193305 0.290983 0.143228 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1079(5) 0.3978(3) 0.0411(4) 0.0121(14) Uani 1 1 d . . . . .
C45 C 0.0570(5) 0.4190(4) -0.0380(5) 0.0171(16) Uani 1 1 d . . . . .
H45 H 0.007433 0.394729 -0.065286 0.021 Uiso 1 1 calc R U . . .
C46 C 0.0795(6) 0.4746(4) -0.0749(5) 0.0207(17) Uani 1 1 d . . . . .
H46 H 0.046365 0.488439 -0.128857 0.025 Uiso 1 1 calc R U . . .
C47 C 0.1496(6) 0.5107(4) -0.0347(5) 0.0235(18) Uani 1 1 d . . . . .
H47 H 0.164243 0.549542 -0.060724 0.028 Uiso 1 1 calc R U . . .
C48 C 0.1992(5) 0.4910(4) 0.0436(5) 0.0212(18) Uani 1 1 d . . . . .
H48 H 0.247447 0.516364 0.071016 0.025 Uiso 1 1 calc R U . . .
C49 C 0.1788(5) 0.4348(4) 0.0818(5) 0.0168(16) Uani 1 1 d . . . . .
H49 H 0.212712 0.421333 0.135553 0.02 Uiso 1 1 calc R U . . .
C38 C 0.0698(5) 0.3546(3) 0.2045(5) 0.0155(11) Uani 1 1 d . . . . .
C43 C -0.0094(5) 0.3759(3) 0.2258(5) 0.0155(11) Uani 1 1 d . . . . .
H43 H -0.061995 0.374631 0.183474 0.019 Uiso 1 1 calc R U . . .
C42 C -0.0130(6) 0.3992(4) 0.3094(5) 0.027(2) Uani 1 1 d . . . . .
H42 H -0.067957 0.413838 0.323587 0.032 Uiso 1 1 calc R U . . .
C41 C 0.0616(6) 0.4012(4) 0.3704(5) 0.0249(19) Uani 1 1 d . . . . .
H41 H 0.058752 0.417432 0.426975 0.03 Uiso 1 1 calc R U . . .
C40 C 0.1419(6) 0.3796(4) 0.3505(5) 0.0241(19) Uani 1 1 d . . . . .
H40 H 0.193943 0.380613 0.393501 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1464(5) 0.3564(4) 0.2675(5) 0.0184(17) Uani 1 1 d . . . . .
H39 H 0.201554 0.341852 0.253618 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0328(5) 0.2033(3) 0.2171(4) 0.0139(15) Uani 1 1 d . . . . .
C25 C -0.0594(5) 0.2002(3) 0.2004(5) 0.0156(15) Uani 1 1 d . . . . .
H25 H -0.089302 0.189403 0.143734 0.019 Uiso 1 1 calc R U . . .
C24 C -0.1079(6) 0.2129(4) 0.2673(5) 0.0238(18) Uani 1 1 d . . . . .
H24 H -0.171049 0.210498 0.255925 0.029 Uiso 1 1 calc R U . . .
C23 C -0.0660(6) 0.2289(4) 0.3487(6) 0.0253(19) Uani 1 1 d . . . . .
H23 H -0.099937 0.238631 0.39326 0.03 Uiso 1 1 calc R U . . .
C22 C 0.0262(6) 0.2308(4) 0.3663(5) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.055814 0.241025 0.423303 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0744(5) 0.2177(4) 0.3011(5) 0.0172(16) Uani 1 1 d . . . . .
H21 H 0.137606 0.218619 0.313673 0.021 Uiso 1 1 calc R U . . .
C14 C 0.1827(5) 0.1315(3) 0.1719(4) 0.0129(15) Uani 1 1 d . . . . .
C19 C 0.1776(5) 0.0699(4) 0.1416(5) 0.0190(17) Uani 1 1 d . . . . .
H19 H 0.128717 0.057735 0.098647 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2427(6) 0.0247(4) 0.1724(6) 0.0246(19) Uani 1 1 d . . . . .
H18 H 0.238457 -0.018037 0.151613 0.03 Uiso 1 1 calc R U . . .
C17 C 0.3139(6) 0.0444(4) 0.2343(5) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.359835 0.014905 0.255304 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3186(6) 0.1066(4) 0.2658(5) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.366588 0.118885 0.309663 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2554(5) 0.1496(4) 0.2344(5) 0.0185(17) Uani 1 1 d . . . . .
H15 H 0.260246 0.192449 0.254853 0.022 Uiso 1 1 calc R U . . .
F2 F 0.1238(7) -0.0574(4) -0.1329(6) 0.0457(10) Uani 0.601(7) 1 d . . P A 1
F14 F -0.4287(7) 0.4478(4) 0.0222(6) 0.0457(10) Uani 0.601(7) 1 d . . P A 1
F2P F -0.0691(10) -0.0153(7) -0.3739(10) 0.0457(10) Uani 0.399(7) 1 d . . P A 2
F14P F -0.2607(11) 0.3514(7) 0.2478(10) 0.0457(10) Uani 0.399(7) 1 d . . P A 2
F9 F 0.1432(4) 0.4651(3) -0.2885(4) 0.0457(10) Uani 1 1 d . . . . .
P1 P 0.09346(13) 0.18614(9) 0.12819(11) 0.0118(4) Uani 1 1 d . . . . .
P2 P 0.18219(13) 0.24969(9) -0.00977(11) 0.0115(4) Uani 1 1 d . . . . .
P3 P 0.06889(13) 0.32730(9) 0.09292(11) 0.0117(4) Uani 1 1 d . . . . .
S1 S -0.09833(13) 0.12466(10) -0.11530(13) 0.0219(4) Uani 1 1 d . . . . .
S2 S -0.02624(15) 0.25790(11) -0.25325(14) 0.0274(5) Uani 1 1 d . . . . .
S3 S -0.20978(14) 0.27686(12) -0.04253(14) 0.0263(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2714(18) . ?
Au1 S1 2.3014(18) . ?
Au1 Au2 3.0777(4) . ?
Au1 Au3 3.1259(4) . ?
Au2 P2 2.2589(18) . ?
Au2 S2 2.308(2) . ?
Au2 Au3 3.2897(5) . ?
Au3 P3 2.2545(19) . ?
Au3 S3 2.304(2) . ?
C1 C6 1.385(11) . ?
C1 C2 1.391(11) . ?
C1 S1 1.767(8) . ?
C2 C3 1.367(12) . ?
C2 H2 0.95 . ?
C3 F2 1.306(13) . ?
C3 C4 1.367(12) . ?
C3 H3 0.95 . ?
C4 C5 1.354(13) . ?
C4 H4 0.95 . ?
C5 F2P 1.277(16) . ?
C5 C6 1.398(12) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C13 P3 1.852(7) . ?
C13 P2 1.878(7) . ?
C13 P1 1.878(7) . ?
C13 H13 1 . ?
C7 C12 1.362(13) . ?
C7 C8 1.403(12) . ?
C7 S2 1.787(9) . ?
C12 C11 1.383(13) . ?
C12 H12 0.95 . ?
C11 C10 1.359(14) . ?
C11 F9 1.365(11) . ?
C10 C9 1.369(13) . ?
C10 H10 0.95 . ?
C9 C8 1.394(13) . ?
C9 H9 0.95 . ?
C8 H8 0.95 . ?
C26 C31 1.387(10) . ?
C26 C27 1.393(10) . ?
C26 P2 1.819(8) . ?
C27 C28 1.392(11) . ?
C27 H27 0.95 . ?
C28 C29 1.393(12) . ?
C28 H28 0.95 . ?
C29 C30 1.379(11) . ?
C29 H29 0.95 . ?
C30 C31 1.402(11) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.391(10) . ?
C32 C37 1.398(10) . ?
C32 P2 1.811(8) . ?
C33 C34 1.383(11) . ?
C33 H33 0.95 . ?
C34 C35 1.361(12) . ?
C34 H34 0.95 . ?
C35 C36 1.387(12) . ?
C35 H35 0.95 . ?
C36 C37 1.381(11) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C50 C55 1.385(12) . ?
C50 C51 1.391(12) . ?
C50 S3 1.776(9) . ?
C55 C54 1.419(15) . ?
C55 H55 0.95 . ?
C54 F14 1.323(13) . ?
C54 C53 1.337(16) . ?
C54 H54 0.95 . ?
C53 C52 1.408(16) . ?
C53 H53 0.95 . ?
C52 F14P 1.143(17) . ?
C52 C51 1.366(14) . ?
C52 H52 0.95 . ?
C51 H51 0.95 . ?
C44 C49 1.394(10) . ?
C44 C45 1.414(10) . ?
C44 P3 1.826(8) . ?
C45 C46 1.366(11) . ?
C45 H45 0.95 . ?
C46 C47 1.372(12) . ?
C46 H46 0.95 . ?
C47 C48 1.387(11) . ?
C47 H47 0.95 . ?
C48 C49 1.375(10) . ?
C48 H48 0.95 . ?
C49 H49 0.95 . ?
C38 C43 1.374(11) . ?
C38 C39 1.396(11) . ?
C38 P3 1.822(7) . ?
C43 C42 1.396(11) . ?
C43 H43 0.95 . ?
C42 C41 1.357(12) . ?
C42 H42 0.95 . ?
C41 C40 1.384(12) . ?
C41 H41 0.95 . ?
C40 C39 1.388(11) . ?
C40 H40 0.95 . ?
C39 H39 0.95 . ?
C20 C25 1.386(10) . ?
C20 C21 1.389(10) . ?
C20 P1 1.815(7) . ?
C25 C24 1.394(11) . ?
C25 H25 0.95 . ?
C24 C23 1.362(12) . ?
C24 H24 0.95 . ?
C23 C22 1.386(12) . ?
C23 H23 0.95 . ?
C22 C21 1.370(11) . ?
C22 H22 0.95 . ?
C21 H21 0.95 . ?
C14 C19 1.370(11) . ?
C14 C15 1.401(10) . ?
C14 P1 1.821(7) . ?
C19 C18 1.398(11) . ?
C19 H19 0.95 . ?
C18 C17 1.389(12) . ?
C18 H18 0.95 . ?
C17 C16 1.389(13) . ?
C17 H17 0.95 . ?
C16 C15 1.350(11) . ?
C16 H16 0.95 . ?
C15 H15 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 177.51(7) . . ?
P1 Au1 Au2 96.77(5) . . ?
S1 Au1 Au2 83.73(6) . . ?
P1 Au1 Au3 79.96(5) . . ?
S1 Au1 Au3 98.11(5) . . ?
Au2 Au1 Au3 64.044(10) . . ?
P2 Au2 S2 164.99(8) . . ?
P2 Au2 Au1 78.89(5) . . ?
S2 Au2 Au1 113.92(6) . . ?
P2 Au2 Au3 89.31(5) . . ?
S2 Au2 Au3 103.93(6) . . ?
Au1 Au2 Au3 58.690(10) . . ?
P3 Au3 S3 170.27(8) . . ?
P3 Au3 Au1 92.82(5) . . ?
S3 Au3 Au1 96.11(6) . . ?
P3 Au3 Au2 80.17(5) . . ?
S3 Au3 Au2 107.96(6) . . ?
Au1 Au3 Au2 57.266(9) . . ?
C6 C1 C2 118.4(8) . . ?
C6 C1 S1 117.2(6) . . ?
C2 C1 S1 124.3(6) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
F2 C3 C2 121.7(9) . . ?
F2 C3 C4 114.7(9) . . ?
C2 C3 C4 123.4(9) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 116.6(8) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
F2P C5 C4 114.0(10) . . ?
F2P C5 C6 123.2(11) . . ?
C4 C5 C6 122.8(8) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 119.2(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
P3 C13 P2 107.5(3) . . ?
P3 C13 P1 108.1(4) . . ?
P2 C13 P1 107.0(3) . . ?
P3 C13 H13 111.4 . . ?
P2 C13 H13 111.4 . . ?
P1 C13 H13 111.4 . . ?
C12 C7 C8 118.1(8) . . ?
C12 C7 S2 122.2(7) . . ?
C8 C7 S2 119.7(7) . . ?
C7 C12 C11 120.3(9) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C10 C11 F9 118.2(9) . . ?
C10 C11 C12 123.4(9) . . ?
F9 C11 C12 118.4(9) . . ?
C11 C10 C9 116.2(9) . . ?
C11 C10 H10 121.9 . . ?
C9 C10 H10 121.9 . . ?
C10 C9 C8 122.6(9) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C31 C26 C27 119.1(7) . . ?
C31 C26 P2 123.8(6) . . ?
C27 C26 P2 117.1(6) . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.0(8) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 120.9(8) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 120.0(7) . . ?
C26 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C33 C32 C37 119.6(7) . . ?
C33 C32 P2 117.2(6) . . ?
C37 C32 P2 123.2(6) . . ?
C34 C33 C32 119.7(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.1(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.3(8) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 119.4(7) . . ?
C36 C37 H37 120.3 . . ?
C32 C37 H37 120.3 . . ?
C55 C50 C51 118.7(9) . . ?
C55 C50 S3 119.7(7) . . ?
C51 C50 S3 121.5(7) . . ?
C50 C55 C54 118.2(9) . . ?
C50 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
F14 C54 C53 117.7(11) . . ?
F14 C54 C55 118.8(11) . . ?
C53 C54 C55 123.6(9) . . ?
C53 C54 H54 118.2 . . ?
C55 C54 H54 118.2 . . ?
C54 C53 C52 117.2(10) . . ?
C54 C53 H53 121.4 . . ?
C52 C53 H53 121.4 . . ?
F14P C52 C51 120.2(14) . . ?
F14P C52 C53 118.6(13) . . ?
C51 C52 C53 121.1(11) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C51 C50 121.2(9) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C49 C44 C45 119.7(7) . . ?
C49 C44 P3 122.2(5) . . ?
C45 C44 P3 117.7(5) . . ?
C46 C45 C44 119.5(7) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.5(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 120.5(7) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C44 119.4(7) . . ?
C48 C49 H49 120.3 . . ?
C44 C49 H49 120.3 . . ?
C43 C38 C39 119.2(7) . . ?
C43 C38 P3 117.3(6) . . ?
C39 C38 P3 123.5(6) . . ?
C38 C43 C42 120.3(7) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C41 C42 C43 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C41 C40 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C40 C39 119.9(8) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C40 C39 C38 120.0(8) . . ?
C40 C39 H39 120 . . ?
C38 C39 H39 120 . . ?
C25 C20 C21 118.6(7) . . ?
C25 C20 P1 118.2(6) . . ?
C21 C20 P1 123.2(6) . . ?
C20 C25 C24 119.6(7) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C23 C24 C25 120.9(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C21 C22 C23 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C21 C20 121.4(8) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C19 C14 C15 119.2(7) . . ?
C19 C14 P1 117.7(6) . . ?
C15 C14 P1 123.0(6) . . ?
C14 C19 C18 121.5(7) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C17 C18 C19 117.8(8) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C20 P1 C14 106.3(3) . . ?
C20 P1 C13 108.4(3) . . ?
C14 P1 C13 105.3(3) . . ?
C20 P1 Au1 111.6(3) . . ?
C14 P1 Au1 116.9(2) . . ?
C13 P1 Au1 107.9(2) . . ?
C32 P2 C26 104.8(3) . . ?
C32 P2 C13 103.6(3) . . ?
C26 P2 C13 108.9(3) . . ?
C32 P2 Au2 113.6(2) . . ?
C26 P2 Au2 111.4(2) . . ?
C13 P2 Au2 113.8(2) . . ?
C38 P3 C44 102.2(3) . . ?
C38 P3 C13 105.5(3) . . ?
C44 P3 C13 111.8(3) . . ?
C38 P3 Au3 115.9(3) . . ?
C44 P3 Au3 110.6(2) . . ?
C13 P3 Au3 110.6(2) . . ?
C1 S1 Au1 106.2(3) . . ?
C7 S2 Au2 97.7(3) . . ?
C50 S3 Au3 97.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(12) . . . . ?
S1 C1 C2 C3 176.7(6) . . . . ?
C1 C2 C3 F2 174.0(9) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
F2 C3 C4 C5 -174.5(9) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
C3 C4 C5 F2P -179.7(10) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C2 C1 C6 C5 1.1(12) . . . . ?
S1 C1 C6 C5 -175.6(6) . . . . ?
F2P C5 C6 C1 178.5(11) . . . . ?
C4 C5 C6 C1 -1.3(13) . . . . ?
C8 C7 C12 C11 -1.7(13) . . . . ?
S2 C7 C12 C11 176.8(7) . . . . ?
C7 C12 C11 C10 0.5(14) . . . . ?
C7 C12 C11 F9 -179.1(8) . . . . ?
F9 C11 C10 C9 -178.8(8) . . . . ?
C12 C11 C10 C9 1.6(15) . . . . ?
C11 C10 C9 C8 -2.6(15) . . . . ?
C10 C9 C8 C7 1.5(15) . . . . ?
C12 C7 C8 C9 0.7(13) . . . . ?
S2 C7 C8 C9 -177.8(7) . . . . ?
C31 C26 C27 C28 -0.9(11) . . . . ?
P2 C26 C27 C28 176.2(6) . . . . ?
C26 C27 C28 C29 0.9(12) . . . . ?
C27 C28 C29 C30 -1.2(12) . . . . ?
C28 C29 C30 C31 1.5(13) . . . . ?
C27 C26 C31 C30 1.2(12) . . . . ?
P2 C26 C31 C30 -175.7(6) . . . . ?
C29 C30 C31 C26 -1.5(12) . . . . ?
C37 C32 C33 C34 -1.4(11) . . . . ?
P2 C32 C33 C34 -179.5(6) . . . . ?
C32 C33 C34 C35 3.0(12) . . . . ?
C33 C34 C35 C36 -2.5(13) . . . . ?
C34 C35 C36 C37 0.5(12) . . . . ?
C35 C36 C37 C32 1.0(12) . . . . ?
C33 C32 C37 C36 -0.5(11) . . . . ?
P2 C32 C37 C36 177.4(6) . . . . ?
C51 C50 C55 C54 -0.2(12) . . . . ?
S3 C50 C55 C54 178.2(6) . . . . ?
C50 C55 C54 F14 -179.3(9) . . . . ?
C50 C55 C54 C53 0.6(14) . . . . ?
F14 C54 C53 C52 178.8(10) . . . . ?
C55 C54 C53 C52 -1.1(15) . . . . ?
C54 C53 C52 F14P -178.8(13) . . . . ?
C54 C53 C52 C51 1.3(16) . . . . ?
F14P C52 C51 C50 179.1(13) . . . . ?
C53 C52 C51 C50 -1.0(16) . . . . ?
C55 C50 C51 C52 0.4(14) . . . . ?
S3 C50 C51 C52 -178.0(8) . . . . ?
C49 C44 C45 C46 2.0(11) . . . . ?
P3 C44 C45 C46 174.3(6) . . . . ?
C44 C45 C46 C47 -1.7(12) . . . . ?
C45 C46 C47 C48 0.6(13) . . . . ?
C46 C47 C48 C49 0.2(13) . . . . ?
C47 C48 C49 C44 0.1(12) . . . . ?
C45 C44 C49 C48 -1.2(11) . . . . ?
P3 C44 C49 C48 -173.2(6) . . . . ?
C39 C38 C43 C42 0.3(11) . . . . ?
P3 C38 C43 C42 -178.1(6) . . . . ?
C38 C43 C42 C41 0.0(12) . . . . ?
C43 C42 C41 C40 -0.4(13) . . . . ?
C42 C41 C40 C39 0.7(13) . . . . ?
C41 C40 C39 C38 -0.4(12) . . . . ?
C43 C38 C39 C40 -0.1(11) . . . . ?
P3 C38 C39 C40 178.2(6) . . . . ?
C21 C20 C25 C24 1.4(11) . . . . ?
P1 C20 C25 C24 179.9(6) . . . . ?
C20 C25 C24 C23 0.5(12) . . . . ?
C25 C24 C23 C22 -1.8(13) . . . . ?
C24 C23 C22 C21 1.2(13) . . . . ?
C23 C22 C21 C20 0.7(13) . . . . ?
C25 C20 C21 C22 -2.0(11) . . . . ?
P1 C20 C21 C22 179.6(6) . . . . ?
C15 C14 C19 C18 0.8(11) . . . . ?
P1 C14 C19 C18 -179.3(6) . . . . ?
C14 C19 C18 C17 -0.8(12) . . . . ?
C19 C18 C17 C16 1.5(12) . . . . ?
C18 C17 C16 C15 -2.3(13) . . . . ?
C17 C16 C15 C14 2.2(13) . . . . ?
C19 C14 C15 C16 -1.5(12) . . . . ?
P1 C14 C15 C16 178.6(6) . . . . ?
C25 C20 P1 C14 -133.2(6) . . . . ?
C21 C20 P1 C14 45.2(7) . . . . ?
C25 C20 P1 C13 114.0(6) . . . . ?
C21 C20 P1 C13 -67.5(7) . . . . ?
C25 C20 P1 Au1 -4.7(7) . . . . ?
C21 C20 P1 Au1 173.7(6) . . . . ?
C19 C14 P1 C20 111.3(6) . . . . ?
C15 C14 P1 C20 -68.7(7) . . . . ?
C19 C14 P1 C13 -133.8(6) . . . . ?
C15 C14 P1 C13 46.2(7) . . . . ?
C19 C14 P1 Au1 -14.0(7) . . . . ?
C15 C14 P1 Au1 166.0(5) . . . . ?
P3 C13 P1 C20 -47.4(4) . . . . ?
P2 C13 P1 C20 -162.9(3) . . . . ?
P3 C13 P1 C14 -160.8(3) . . . . ?
P2 C13 P1 C14 83.7(4) . . . . ?
P3 C13 P1 Au1 73.6(3) . . . . ?
P2 C13 P1 Au1 -41.9(4) . . . . ?
C33 C32 P2 C26 114.7(6) . . . . ?
C37 C32 P2 C26 -63.3(7) . . . . ?
C33 C32 P2 C13 -131.2(6) . . . . ?
C37 C32 P2 C13 50.9(7) . . . . ?
C33 C32 P2 Au2 -7.1(7) . . . . ?
C37 C32 P2 Au2 174.9(5) . . . . ?
C31 C26 P2 C32 48.7(7) . . . . ?
C27 C26 P2 C32 -128.2(6) . . . . ?
C31 C26 P2 C13 -61.7(7) . . . . ?
C27 C26 P2 C13 121.4(6) . . . . ?
C31 C26 P2 Au2 172.0(6) . . . . ?
C27 C26 P2 Au2 -4.9(7) . . . . ?
P3 C13 P2 C32 79.5(4) . . . . ?
P1 C13 P2 C32 -164.7(3) . . . . ?
P3 C13 P2 C26 -169.3(3) . . . . ?
P1 C13 P2 C26 -53.5(4) . . . . ?
P3 C13 P2 Au2 -44.4(4) . . . . ?
P1 C13 P2 Au2 71.4(3) . . . . ?
C43 C38 P3 C44 97.1(6) . . . . ?
C39 C38 P3 C44 -81.2(7) . . . . ?
C43 C38 P3 C13 -145.8(6) . . . . ?
C39 C38 P3 C13 35.8(7) . . . . ?
C43 C38 P3 Au3 -23.2(7) . . . . ?
C39 C38 P3 Au3 158.4(6) . . . . ?
C49 C44 P3 C38 43.0(7) . . . . ?
C45 C44 P3 C38 -129.2(6) . . . . ?
C49 C44 P3 C13 -69.4(7) . . . . ?
C45 C44 P3 C13 118.4(6) . . . . ?
C49 C44 P3 Au3 166.9(5) . . . . ?
C45 C44 P3 Au3 -5.3(6) . . . . ?
P2 C13 P3 C38 -161.0(4) . . . . ?
P1 C13 P3 C38 83.8(4) . . . . ?
P2 C13 P3 C44 -50.7(4) . . . . ?
P1 C13 P3 C44 -165.8(3) . . . . ?
P2 C13 P3 Au3 73.1(3) . . . . ?
P1 C13 P3 Au3 -42.1(3) . . . . ?
C6 C1 S1 Au1 -160.1(6) . . . . ?
C2 C1 S1 Au1 23.4(7) . . . . ?
C12 C7 S2 Au2 -63.8(7) . . . . ?
C8 C7 S2 Au2 114.7(7) . . . . ?
C55 C50 S3 Au3 131.4(7) . . . . ?
C51 C50 S3 Au3 -50.3(7) . . . . ?



# END of CIF
