# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_1-gmeauf5-216-sq
_database_code_depnum_ccdc_archive 'CCDC 1584418'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T17:31:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C19 H12 Au Cl0 F5 P S'
_chemical_formula_sum            'C19 H12 Au Cl0 F5 P S'
_chemical_formula_weight         595.28

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9864(5)
_cell_length_b                   11.0902(4)
_cell_length_c                   11.4091(6)
_cell_angle_alpha                91.560(4)
_cell_angle_beta                 113.048(5)
_cell_angle_gamma                105.140(4)
_cell_volume                     999.18(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4743
_cell_measurement_theta_min      3.4427
_cell_measurement_theta_max      29.4586

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             562
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 5 11 0.1518
12 -5 -11 0.1518
2 -2 13 0.2742
-2 2 -13 0.2742
1 14 -2 0.0292
-1 -14 2 0.0292
8 -4 7 0.2615
-8 4 -7 0.2615


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

_exptl_absorpt_coefficient_mu    7.591
_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  0.054
_exptl_absorpt_correction_T_max  0.632
_shelx_estimated_absorpt_T_min   0.1
_shelx_estimated_absorpt_T_max   0.659

#----------------------------------------------------------------------------#
#                   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      -0.0394489
_diffrn_orient_matrix_ub_12      0.0000511
_diffrn_orient_matrix_ub_13      0.0430341
_diffrn_orient_matrix_ub_21      -0.0274865
_diffrn_orient_matrix_ub_22      -0.0669678
_diffrn_orient_matrix_ub_23      -0.0105525
_diffrn_orient_matrix_ub_31      0.0758291
_diffrn_orient_matrix_ub_32      -0.0008122
_diffrn_orient_matrix_ub_33      0.0519663
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_number            10918
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.443
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_reflns_Friedel_coverage         0
_reflns_number_total             4715
_reflns_number_gt                4236
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4715
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.169

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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 0.0971(5) 0.2166(4) 0.0001(4) 0.0194(9) Uani 1 1 d . . . . .
C2 C 0.0137(6) 0.1229(4) -0.1070(4) 0.0219(10) Uani 1 1 d . . . . .
C3 C 0.0795(6) 0.0287(4) -0.1269(4) 0.0236(10) Uani 1 1 d . . . . .
C4 C 0.2324(6) 0.0229(4) -0.0379(5) 0.0249(10) Uani 1 1 d . . . . .
C5 C 0.3192(6) 0.1116(4) 0.0694(4) 0.0250(10) Uani 1 1 d . . . . .
C6 C 0.2507(6) 0.2062(4) 0.0867(4) 0.0209(9) Uani 1 1 d . . . . .
C7 C 0.4381(5) 0.5200(4) 0.5219(4) 0.0170(9) Uani 1 1 d . . . . .
H7A H 0.502703 0.581503 0.602011 0.02 Uiso 1 1 calc R U . . .
H7B H 0.367108 0.445328 0.540727 0.02 Uiso 1 1 calc R U . . .
C8 C 0.1708(5) 0.6408(4) 0.4631(4) 0.0158(8) Uani 1 1 d . . . . .
C9 C 0.0337(6) 0.6761(4) 0.3797(5) 0.0241(10) Uani 1 1 d . . . . .
H9 H 0.006983 0.668155 0.290086 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0645(6) 0.7231(4) 0.4268(5) 0.0329(12) Uani 1 1 d . . . . .
H10 H -0.156382 0.749097 0.369666 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0293(6) 0.7319(4) 0.5547(5) 0.0285(11) Uani 1 1 d . . . . .
H11 H -0.098064 0.763009 0.585686 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1056(6) 0.6962(4) 0.6405(5) 0.0281(11) Uani 1 1 d . . . . .
H12 H 0.129944 0.703151 0.729718 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2047(6) 0.6499(4) 0.5935(4) 0.0220(10) Uani 1 1 d . . . . .
H13 H 0.296556 0.624303 0.651112 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4469(5) 0.7377(4) 0.3903(4) 0.0155(8) Uani 1 1 d . . . . .
C15 C 0.5521(6) 0.8257(4) 0.4996(4) 0.0268(11) Uani 1 1 d . . . . .
H15 H 0.548792 0.810247 0.580179 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6618(6) 0.9358(4) 0.4918(5) 0.0326(12) Uani 1 1 d . . . . .
H16 H 0.734458 0.995026 0.567152 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6656(6) 0.9594(4) 0.3756(5) 0.0324(12) Uani 1 1 d . . . . .
H17 H 0.740318 1.035232 0.370173 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5608(6) 0.8727(4) 0.2666(5) 0.0304(11) Uani 1 1 d . . . . .
H18 H 0.563778 0.888938 0.186074 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4522(5) 0.7631(4) 0.2738(4) 0.0198(9) Uani 1 1 d . . . . .
H19 H 0.380068 0.704239 0.198057 0.024 Uiso 1 1 calc R U . . .
Au1 Au 0.15810(2) 0.46326(2) 0.20637(2) 0.01601(6) Uani 1 1 d . . . . .
F1 F 0.3468(3) 0.2910(2) 0.1948(2) 0.0336(7) Uani 1 1 d . . . . .
F2 F 0.4694(4) 0.1102(3) 0.1580(3) 0.0369(7) Uani 1 1 d . . . . .
F3 F 0.2968(4) -0.0687(2) -0.0567(3) 0.0360(7) Uani 1 1 d . . . . .
F4 F -0.0079(4) -0.0588(3) -0.2322(3) 0.0386(7) Uani 1 1 d . . . . .
F5 F -0.1384(3) 0.1220(2) -0.1964(2) 0.0313(6) Uani 1 1 d . . . . .
P1 P 0.30249(13) 0.59140(9) 0.39730(10) 0.0130(2) Uani 1 1 d . . . . .
S1 S 0.00411(14) 0.33521(11) 0.00931(10) 0.0237(2) 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 1.385(6) . ?
C1 C2 1.393(6) . ?
C1 S1 1.753(4) . ?
C2 F5 1.346(5) . ?
C2 C3 1.381(6) . ?
C3 F4 1.342(5) . ?
C3 C4 1.371(6) . ?
C4 F3 1.343(5) . ?
C4 C5 1.364(6) . ?
C5 F2 1.337(5) . ?
C5 C6 1.392(6) . ?
C6 F1 1.353(5) . ?
C7 C7 1.539(8) 2_666 ?
C7 P1 1.828(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.389(6) . ?
C8 C13 1.391(6) . ?
C8 P1 1.810(4) . ?
C9 C10 1.392(6) . ?
C9 H9 0.95 . ?
C10 C11 1.360(7) . ?
C10 H10 0.95 . ?
C11 C12 1.389(7) . ?
C11 H11 0.95 . ?
C12 C13 1.393(6) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C19 1.383(6) . ?
C14 C15 1.389(6) . ?
C14 P1 1.820(4) . ?
C15 C16 1.383(6) . ?
C15 H15 0.95 . ?
C16 C17 1.370(7) . ?
C16 H16 0.95 . ?
C17 C18 1.380(7) . ?
C17 H17 0.95 . ?
C18 C19 1.373(6) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
Au1 P1 2.2590(11) . ?
Au1 S1 2.3130(11) . ?

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 114.3(4) . . ?
C6 C1 S1 127.3(3) . . ?
C2 C1 S1 118.4(3) . . ?
F5 C2 C3 117.3(4) . . ?
F5 C2 C1 119.6(4) . . ?
C3 C2 C1 123.1(4) . . ?
F4 C3 C4 119.9(4) . . ?
F4 C3 C2 120.0(4) . . ?
C4 C3 C2 120.1(4) . . ?
F3 C4 C5 120.3(4) . . ?
F3 C4 C3 120.4(4) . . ?
C5 C4 C3 119.4(4) . . ?
F2 C5 C4 121.4(4) . . ?
F2 C5 C6 119.2(4) . . ?
C4 C5 C6 119.4(4) . . ?
F1 C6 C1 121.1(4) . . ?
F1 C6 C5 115.3(4) . . ?
C1 C6 C5 123.6(4) . . ?
C7 C7 P1 110.7(4) 2_666 . ?
C7 C7 H7A 109.5 2_666 . ?
P1 C7 H7A 109.5 . . ?
C7 C7 H7B 109.5 2_666 . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 118.8(4) . . ?
C9 C8 P1 118.0(3) . . ?
C13 C8 P1 123.1(3) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C19 C14 C15 118.8(4) . . ?
C19 C14 P1 119.7(3) . . ?
C15 C14 P1 121.5(3) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
P1 Au1 S1 178.27(4) . . ?
C8 P1 C14 104.80(18) . . ?
C8 P1 C7 106.34(19) . . ?
C14 P1 C7 104.15(19) . . ?
C8 P1 Au1 114.54(14) . . ?
C14 P1 Au1 113.28(14) . . ?
C7 P1 Au1 112.81(13) . . ?
C1 S1 Au1 109.85(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 F5 178.7(4) . . . . ?
S1 C1 C2 F5 -3.3(6) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
S1 C1 C2 C3 176.8(4) . . . . ?
F5 C2 C3 F4 0.0(6) . . . . ?
C1 C2 C3 F4 179.9(4) . . . . ?
F5 C2 C3 C4 -178.6(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
F4 C3 C4 F3 1.2(7) . . . . ?
C2 C3 C4 F3 179.9(4) . . . . ?
F4 C3 C4 C5 -179.3(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
F3 C4 C5 F2 0.1(7) . . . . ?
C3 C4 C5 F2 -179.4(4) . . . . ?
F3 C4 C5 C6 179.6(4) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C2 C1 C6 F1 179.5(4) . . . . ?
S1 C1 C6 F1 1.6(7) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
S1 C1 C6 C5 -177.2(4) . . . . ?
F2 C5 C6 F1 0.5(6) . . . . ?
C4 C5 C6 F1 -179.0(4) . . . . ?
F2 C5 C6 C1 179.3(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C13 C8 C9 C10 1.8(6) . . . . ?
P1 C8 C9 C10 -175.6(4) . . . . ?
C8 C9 C10 C11 -1.6(7) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
P1 C8 C13 C12 175.8(3) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C19 C14 C15 C16 -0.9(6) . . . . ?
P1 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C15 C14 C19 C18 0.7(6) . . . . ?
P1 C14 C19 C18 -179.7(3) . . . . ?
C9 C8 P1 C14 82.2(4) . . . . ?
C13 C8 P1 C14 -95.1(4) . . . . ?
C9 C8 P1 C7 -167.9(3) . . . . ?
C13 C8 P1 C7 14.9(4) . . . . ?
C9 C8 P1 Au1 -42.6(4) . . . . ?
C13 C8 P1 Au1 140.2(3) . . . . ?
C19 C14 P1 C8 -122.2(3) . . . . ?
C15 C14 P1 C8 57.4(4) . . . . ?
C19 C14 P1 C7 126.3(3) . . . . ?
C15 C14 P1 C7 -54.1(4) . . . . ?
C19 C14 P1 Au1 3.4(4) . . . . ?
C15 C14 P1 Au1 -177.0(3) . . . . ?
C7 C7 P1 C8 -177.4(4) 2_666 . . . ?
C7 C7 P1 C14 -67.0(4) 2_666 . . . ?
C7 C7 P1 Au1 56.3(4) 2_666 . . . ?
C6 C1 S1 Au1 -8.0(4) . . . . ?
C2 C1 S1 Au1 174.2(3) . . . . ?




# 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_3-gmeauf2a-sq
_database_code_depnum_ccdc_archive 'CCDC 1584420'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T17:51:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C38 H30 Au2 F4 P2 S2'
_chemical_formula_sum            'C38 H30 Au2 F4 P2 S2'
_chemical_formula_weight         1082.61

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9850(5)
_cell_length_b                   10.8789(5)
_cell_length_c                   11.1836(6)
_cell_angle_alpha                76.038(4)
_cell_angle_beta                 67.746(5)
_cell_angle_gamma                75.977(4)
_cell_volume                     967.88(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5393
_cell_measurement_theta_min      3.4123
_cell_measurement_theta_max      29.4609

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             514
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 8 14 0.0594
-8 -8 6 0.1607
8 -4 -6 0.1932
8 8 -6 0.1607
-8 4 6 0.1932
2 -13 4 0.2107
-2 13 -4 0.2107
-9 -8 -14 0.0594


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

_exptl_absorpt_coefficient_mu    7.805
_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  0.102
_exptl_absorpt_correction_T_max  0.406
_shelx_estimated_absorpt_T_min   0.109
_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      0.0453987
_diffrn_orient_matrix_ub_12      -0.0025903
_diffrn_orient_matrix_ub_13      0.0406904
_diffrn_orient_matrix_ub_21      0.072899
_diffrn_orient_matrix_ub_22      -0.0021164
_diffrn_orient_matrix_ub_23      -0.055101
_diffrn_orient_matrix_ub_31      -0.0105648
_diffrn_orient_matrix_ub_32      0.0680715
_diffrn_orient_matrix_ub_33      -0.0117507
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_number            10742
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         29.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_reflns_Friedel_coverage         0
_reflns_number_total             4596
_reflns_number_gt                4214
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4596
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.738
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.145

#----------------------------------------------------------------------------#
#                   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 1.1033(4) 0.2869(3) -0.0094(3) 0.0236(8) Uani 1 1 d . . . . .
C2 C 1.1882(5) 0.2776(4) 0.0749(4) 0.0320(9) Uani 1 1 d . . . . .
H2 H 1.182244 0.208258 0.146034 0.038 Uiso 1 1 calc R U . . .
C3 C 1.2797(5) 0.3689(4) 0.0546(4) 0.0349(10) Uani 1 1 d . . . . .
C4 C 1.2911(5) 0.4741(4) -0.0457(4) 0.0369(10) Uani 1 1 d . . . . .
H4 H 1.352776 0.538356 -0.057308 0.044 Uiso 1 1 calc R U . . .
C5 C 1.2073(5) 0.4785(4) -0.1263(4) 0.0339(10) Uani 1 1 d . . . . .
C6 C 1.1135(5) 0.3903(3) -0.1119(3) 0.0295(9) Uani 1 1 d . . . . .
H6 H 1.056535 0.39945 -0.170748 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9189(4) -0.0238(3) 0.5225(3) 0.0170(7) Uani 1 1 d . . . . .
H7A H 0.827871 0.049152 0.542053 0.02 Uiso 1 1 calc R U . . .
H7B H 0.907536 -0.087868 0.603671 0.02 Uiso 1 1 calc R U . . .
C8 C 0.7110(4) -0.1464(3) 0.4584(3) 0.0189(7) Uani 1 1 d . . . . .
C9 C 0.6094(4) -0.1484(3) 0.5875(3) 0.0254(8) Uani 1 1 d . . . . .
H9 H 0.640688 -0.120409 0.647318 0.03 Uiso 1 1 calc R U . . .
C10 C 0.4607(4) -0.1916(4) 0.6295(4) 0.0313(10) Uani 1 1 d . . . . .
H10 H 0.390713 -0.193107 0.718149 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4156(5) -0.2318(4) 0.5430(4) 0.0358(10) Uani 1 1 d . . . . .
H11 H 0.314408 -0.261355 0.572055 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5152(5) -0.2296(4) 0.4151(4) 0.0374(10) Uani 1 1 d . . . . .
H12 H 0.483021 -0.258182 0.35608 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6638(4) -0.1858(4) 0.3707(4) 0.0277(8) Uani 1 1 d . . . . .
H13 H 0.731927 -0.182877 0.28154 0.033 Uiso 1 1 calc R U . . .
C14 C 1.0546(4) -0.2451(3) 0.3950(3) 0.0196(7) Uani 1 1 d . . . . .
C15 C 1.1694(4) -0.2734(4) 0.2764(4) 0.0290(9) Uani 1 1 d . . . . .
H15 H 1.172045 -0.214969 0.197597 0.035 Uiso 1 1 calc R U . . .
C16 C 1.2811(5) -0.3878(4) 0.2734(4) 0.0410(11) Uani 1 1 d . . . . .
H16 H 1.360198 -0.407296 0.192398 0.049 Uiso 1 1 calc R U . . .
C17 C 1.2765(5) -0.4719(4) 0.3870(5) 0.0430(11) Uani 1 1 d . . . . .
H17 H 1.352757 -0.549626 0.384759 0.052 Uiso 1 1 calc R U . . .
C18 C 1.1625(6) -0.4444(4) 0.5039(4) 0.0416(11) Uani 1 1 d . . . . .
H18 H 1.159291 -0.50368 0.582281 0.05 Uiso 1 1 calc R U . . .
C19 C 1.0520(5) -0.3308(3) 0.5083(4) 0.0299(9) Uani 1 1 d . . . . .
H19 H 0.973994 -0.311784 0.589862 0.036 Uiso 1 1 calc R U . . .
Au1 Au 0.95464(2) 0.03556(2) 0.19994(2) 0.01866(5) Uani 1 1 d . . . . .
F1 F 1.3636(3) 0.3573(3) 0.1359(3) 0.0593(8) Uani 1 1 d . . . . .
F2 F 1.2138(4) 0.5801(2) -0.2260(2) 0.0574(8) Uani 1 1 d . . . . .
P1 P 0.90880(10) -0.09639(8) 0.39542(8) 0.01550(18) Uani 1 1 d . . . . .
S1 S 0.98470(13) 0.17366(9) 0.00361(9) 0.0310(2) 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 1.391(5) . ?
C1 C2 1.394(6) . ?
C1 S1 1.763(4) . ?
C2 C3 1.363(6) . ?
C2 H2 0.95 . ?
C3 F1 1.353(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.362(6) . ?
C4 H4 0.95 . ?
C5 F2 1.363(4) . ?
C5 C6 1.368(6) . ?
C6 H6 0.95 . ?
C7 C7 1.526(6) 2_756 ?
C7 P1 1.824(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.383(5) . ?
C8 C13 1.389(5) . ?
C8 P1 1.812(3) . ?
C9 C10 1.396(5) . ?
C9 H9 0.95 . ?
C10 C11 1.371(6) . ?
C10 H10 0.95 . ?
C11 C12 1.368(6) . ?
C11 H11 0.95 . ?
C12 C13 1.396(5) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C19 1.375(5) . ?
C14 C15 1.387(5) . ?
C14 P1 1.818(3) . ?
C15 C16 1.395(5) . ?
C15 H15 0.95 . ?
C16 C17 1.368(6) . ?
C16 H16 0.95 . ?
C17 C18 1.368(6) . ?
C17 H17 0.95 . ?
C18 C19 1.384(5) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
Au1 P1 2.2582(8) . ?
Au1 S1 2.3037(9) . ?

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 118.8(4) . . ?
C6 C1 S1 117.2(3) . . ?
C2 C1 S1 124.0(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
F1 C3 C2 118.8(4) . . ?
F1 C3 C4 118.0(4) . . ?
C2 C3 C4 123.3(4) . . ?
C5 C4 C3 115.1(4) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C4 C5 F2 117.5(4) . . ?
C4 C5 C6 124.7(4) . . ?
F2 C5 C6 117.7(4) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C7 C7 P1 110.3(3) 2_756 . ?
C7 C7 H7A 109.6 2_756 . ?
P1 C7 H7A 109.6 . . ?
C7 C7 H7B 109.6 2_756 . ?
P1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 119.9(3) . . ?
C9 C8 P1 123.2(3) . . ?
C13 C8 P1 116.9(3) . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.3(4) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C19 C14 C15 119.5(3) . . ?
C19 C14 P1 121.8(3) . . ?
C15 C14 P1 118.7(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.2(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
P1 Au1 S1 176.56(3) . . ?
C8 P1 C14 104.93(15) . . ?
C8 P1 C7 106.28(15) . . ?
C14 P1 C7 103.99(16) . . ?
C8 P1 Au1 113.20(11) . . ?
C14 P1 Au1 114.64(11) . . ?
C7 P1 Au1 112.90(11) . . ?
C1 S1 Au1 109.00(12) . . ?

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 -0.5(5) . . . . ?
S1 C1 C2 C3 178.4(3) . . . . ?
C1 C2 C3 F1 -178.9(3) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
F1 C3 C4 C5 178.4(3) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C3 C4 C5 F2 179.8(3) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
F2 C5 C6 C1 -179.0(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
S1 C1 C6 C5 -178.7(3) . . . . ?
C13 C8 C9 C10 0.8(5) . . . . ?
P1 C8 C9 C10 -178.2(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C9 C8 C13 C12 -1.4(5) . . . . ?
P1 C8 C13 C12 177.7(3) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
P1 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 C17 0.3(7) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
P1 C14 C19 C18 178.5(4) . . . . ?
C17 C18 C19 C14 0.8(7) . . . . ?
C9 C8 P1 C14 98.7(3) . . . . ?
C13 C8 P1 C14 -80.3(3) . . . . ?
C9 C8 P1 C7 -11.1(3) . . . . ?
C13 C8 P1 C7 169.9(3) . . . . ?
C9 C8 P1 Au1 -135.6(2) . . . . ?
C13 C8 P1 Au1 45.4(3) . . . . ?
C19 C14 P1 C8 -60.8(4) . . . . ?
C15 C14 P1 C8 118.1(3) . . . . ?
C19 C14 P1 C7 50.7(3) . . . . ?
C15 C14 P1 C7 -130.5(3) . . . . ?
C19 C14 P1 Au1 174.4(3) . . . . ?
C15 C14 P1 Au1 -6.7(3) . . . . ?
C7 C7 P1 C8 -179.1(3) 2_756 . . . ?
C7 C7 P1 C14 70.5(3) 2_756 . . . ?
C7 C7 P1 Au1 -54.4(3) 2_756 . . . ?
C6 C1 S1 Au1 -170.3(2) . . . . ?
C2 C1 S1 Au1 10.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 S1 0.95 2.98 3.718(4) 135.9 2_755




# 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_2-gmeauf4-sq
_database_code_depnum_ccdc_archive 'CCDC 1584419'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T17:42:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C38 H26 Au2 F8 P2 S2'
_chemical_formula_sum            'C38 H26 Au2 F8 P2 S2'
_chemical_formula_weight         1154.58

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9700(5)
_cell_length_b                   10.9988(7)
_cell_length_c                   11.4532(7)
_cell_angle_alpha                75.894(5)
_cell_angle_beta                 67.698(5)
_cell_angle_gamma                75.461(5)
_cell_volume                     997.96(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4557
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      29.5083

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             546
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -14 1 0.094
6 14 -1 0.094
-11 2 0 0.0157
11 -2 0 0.0157
4 8 15 0.2483
-4 -8 -15 0.2483


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

_exptl_absorpt_coefficient_mu    7.59
_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  0.083
_exptl_absorpt_correction_T_max  0.789
_shelx_estimated_absorpt_T_min   0.098
_shelx_estimated_absorpt_T_max   0.804

#----------------------------------------------------------------------------#
#                   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      0.0025356
_diffrn_orient_matrix_ub_12      -0.0646878
_diffrn_orient_matrix_ub_13      -0.0011472
_diffrn_orient_matrix_ub_21      0.0843177
_diffrn_orient_matrix_ub_22      -0.0137249
_diffrn_orient_matrix_ub_23      -0.0071801
_diffrn_orient_matrix_ub_31      -0.0205987
_diffrn_orient_matrix_ub_32      -0.0138236
_diffrn_orient_matrix_ub_33      0.0674862
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_number            13255
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_reflns_Friedel_coverage         0
_reflns_number_total             4826
_reflns_number_gt                4049
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4826
_refine_ls_number_parameters     223
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.527
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.202

#----------------------------------------------------------------------------#
#                   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 0.6017(7) 0.7899(5) -0.0023(6) 0.0234(13) Uani 1 1 d . . . . .
C2 C 0.6797(8) 0.7959(6) 0.0791(6) 0.0290(15) Uani 1 1 d . . . . .
C3 C 0.7691(9) 0.8916(6) 0.0545(7) 0.0339(16) Uani 1 1 d . . . . .
C4 C 0.7830(8) 0.9875(7) -0.0476(6) 0.0333(16) Uani 1 1 d . . . . .
H4 H 0.84097 1.05383 -0.060792 0.04 Uiso 1 1 calc R U . . .
C5 C 0.7081(8) 0.9824(6) -0.1300(6) 0.0337(16) Uani 1 1 d . . . . .
C6 C 0.6192(8) 0.8880(6) -0.1085(6) 0.0270(14) Uani 1 1 d . . . . .
C7 C 0.4164(7) 0.4787(5) 0.5218(6) 0.0197(12) Uani 1 1 d . . . . .
H7A H 0.326944 0.55297 0.539326 0.024 Uiso 1 1 calc R U . . .
H7B H 0.402014 0.415649 0.601662 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2096(7) 0.3567(5) 0.4605(6) 0.0211(13) Uani 1 1 d . . . . .
C9 C 0.1614(8) 0.3165(6) 0.3757(6) 0.0298(15) Uani 1 1 d . . . . .
H9 H 0.227638 0.320613 0.28795 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0172(8) 0.2710(6) 0.4206(7) 0.0341(9) Uani 1 1 d . U . . .
H10 H -0.015287 0.242394 0.363463 0.041 Uiso 1 1 calc R U . . .
C11 C -0.0814(8) 0.2661(6) 0.5473(7) 0.0341(9) Uani 1 1 d . U . . .
H11 H -0.179888 0.233048 0.57658 0.041 Uiso 1 1 calc R U . . .
C12 C -0.0390(8) 0.3083(6) 0.6313(7) 0.0341(9) Uani 1 1 d . U . . .
H12 H -0.108456 0.306427 0.718053 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1100(7) 0.3548(6) 0.5870(6) 0.0270(14) Uani 1 1 d . . . . .
H13 H 0.141338 0.384584 0.644028 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5546(7) 0.2611(5) 0.3914(6) 0.0209(13) Uani 1 1 d . . . . .
C15 C 0.6757(8) 0.2365(6) 0.2764(6) 0.0278(14) Uani 1 1 d . . . . .
H15 H 0.679921 0.296912 0.200644 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7906(8) 0.1248(6) 0.2704(7) 0.0342(16) Uani 1 1 d . . . . .
H16 H 0.872659 0.108704 0.191208 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7845(9) 0.0376(7) 0.3803(7) 0.0389(18) Uani 1 1 d . . . . .
H17 H 0.862053 -0.039368 0.376479 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6673(9) 0.0609(6) 0.4955(7) 0.0388(18) Uani 1 1 d . . . . .
H18 H 0.666303 0.000877 0.571024 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5494(8) 0.1722(6) 0.5026(6) 0.0273(14) Uani 1 1 d . . . . .
H19 H 0.466867 0.187198 0.58197 0.033 Uiso 1 1 calc R U . . .
Au1 Au 0.45388(3) 0.54040(2) 0.20626(2) 0.02123(9) Uani 1 1 d . . . . .
F1 F 0.6738(5) 0.7075(4) 0.1851(4) 0.0419(10) Uani 1 1 d . . . . .
F2 F 0.8427(5) 0.8877(4) 0.1402(4) 0.0461(11) Uani 1 1 d . . . . .
F3 F 0.7127(6) 1.0735(4) -0.2333(4) 0.0497(12) Uani 1 1 d . . . . .
F4 F 0.5456(5) 0.8908(4) -0.1935(3) 0.0373(10) Uani 1 1 d . . . . .
P1 P 0.40699(18) 0.40760(14) 0.39622(14) 0.0174(3) Uani 1 1 d . . . . .
S1 S 0.4932(2) 0.67278(16) 0.01039(15) 0.0296(4) 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 1.383(9) . ?
C1 C6 1.404(8) . ?
C1 S1 1.749(6) . ?
C2 F1 1.350(7) . ?
C2 C3 1.392(9) . ?
C3 C4 1.360(9) . ?
C3 F2 1.364(7) . ?
C4 C5 1.368(9) . ?
C4 H4 0.95 . ?
C5 F3 1.346(7) . ?
C5 C6 1.384(9) . ?
C6 F4 1.358(7) . ?
C7 C7 1.546(11) 2_666 ?
C7 P1 1.833(6) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C13 1.382(8) . ?
C8 C9 1.396(8) . ?
C8 P1 1.816(6) . ?
C9 C10 1.372(9) . ?
C9 H9 0.95 . ?
C10 C11 1.380(10) . ?
C10 H10 0.95 . ?
C11 C12 1.366(10) . ?
C11 H11 0.95 . ?
C12 C13 1.418(8) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.388(9) . ?
C14 C19 1.397(8) . ?
C14 P1 1.808(6) . ?
C15 C16 1.389(9) . ?
C15 H15 0.95 . ?
C16 C17 1.375(10) . ?
C16 H16 0.95 . ?
C17 C18 1.375(10) . ?
C17 H17 0.95 . ?
C18 C19 1.399(9) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
Au1 P1 2.2603(15) . ?
Au1 S1 2.3113(16) . ?

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 114.4(5) . . ?
C2 C1 S1 127.4(5) . . ?
C6 C1 S1 118.1(5) . . ?
F1 C2 C1 121.0(5) . . ?
F1 C2 C3 117.3(6) . . ?
C1 C2 C3 121.6(6) . . ?
C4 C3 F2 119.7(6) . . ?
C4 C3 C2 123.5(6) . . ?
F2 C3 C2 116.8(6) . . ?
C3 C4 C5 115.7(6) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
F3 C5 C4 120.6(6) . . ?
F3 C5 C6 117.2(6) . . ?
C4 C5 C6 122.1(6) . . ?
F4 C6 C5 118.7(6) . . ?
F4 C6 C1 118.7(5) . . ?
C5 C6 C1 122.6(6) . . ?
C7 C7 P1 109.6(5) 2_666 . ?
C7 C7 H7A 109.7 2_666 . ?
P1 C7 H7A 109.7 . . ?
C7 C7 H7B 109.7 2_666 . ?
P1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 120.2(6) . . ?
C13 C8 P1 123.1(5) . . ?
C9 C8 P1 116.7(5) . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.1(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.0(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C8 C13 C12 119.7(6) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C19 119.3(6) . . ?
C15 C14 P1 120.0(5) . . ?
C19 C14 P1 120.7(5) . . ?
C14 C15 C16 121.0(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.1(6) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
P1 Au1 S1 177.44(5) . . ?
C14 P1 C8 104.6(3) . . ?
C14 P1 C7 105.0(3) . . ?
C8 P1 C7 105.4(3) . . ?
C14 P1 Au1 113.5(2) . . ?
C8 P1 Au1 115.0(2) . . ?
C7 P1 Au1 112.43(19) . . ?
C1 S1 Au1 110.4(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
C6 C1 C2 F1 -179.9(5) . . . . ?
S1 C1 C2 F1 -2.3(10) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
S1 C1 C2 C3 176.8(5) . . . . ?
F1 C2 C3 C4 -178.9(6) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
F1 C2 C3 F2 -0.1(9) . . . . ?
C1 C2 C3 F2 -179.3(6) . . . . ?
F2 C3 C4 C5 178.7(6) . . . . ?
C2 C3 C4 C5 -2.5(10) . . . . ?
C3 C4 C5 F3 179.3(6) . . . . ?
C3 C4 C5 C6 2.1(10) . . . . ?
F3 C5 C6 F4 1.5(9) . . . . ?
C4 C5 C6 F4 178.7(6) . . . . ?
F3 C5 C6 C1 -178.3(6) . . . . ?
C4 C5 C6 C1 -1.1(10) . . . . ?
C2 C1 C6 F4 -179.5(5) . . . . ?
S1 C1 C6 F4 2.7(8) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
S1 C1 C6 C5 -177.5(5) . . . . ?
C13 C8 C9 C10 -2.3(9) . . . . ?
P1 C8 C9 C10 176.8(5) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C9 C10 C11 C12 0.9(10) . . . . ?
C10 C11 C12 C13 -1.4(10) . . . . ?
C9 C8 C13 C12 1.9(9) . . . . ?
P1 C8 C13 C12 -177.1(5) . . . . ?
C11 C12 C13 C8 -0.1(10) . . . . ?
C19 C14 C15 C16 0.3(9) . . . . ?
P1 C14 C15 C16 179.8(5) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 -0.8(11) . . . . ?
C16 C17 C18 C19 1.6(11) . . . . ?
C15 C14 C19 C18 0.5(9) . . . . ?
P1 C14 C19 C18 -179.0(5) . . . . ?
C17 C18 C19 C14 -1.5(10) . . . . ?
C15 C14 P1 C8 122.5(5) . . . . ?
C19 C14 P1 C8 -58.0(5) . . . . ?
C15 C14 P1 C7 -126.8(5) . . . . ?
C19 C14 P1 C7 52.7(5) . . . . ?
C15 C14 P1 Au1 -3.6(6) . . . . ?
C19 C14 P1 Au1 175.9(4) . . . . ?
C13 C8 P1 C14 100.1(5) . . . . ?
C9 C8 P1 C14 -79.0(5) . . . . ?
C13 C8 P1 C7 -10.4(6) . . . . ?
C9 C8 P1 C7 170.6(5) . . . . ?
C13 C8 P1 Au1 -134.8(5) . . . . ?
C9 C8 P1 Au1 46.1(5) . . . . ?
C7 C7 P1 C14 67.9(6) 2_666 . . . ?
C7 C7 P1 C8 178.0(5) 2_666 . . . ?
C7 C7 P1 Au1 -55.9(6) 2_666 . . . ?
C2 C1 S1 Au1 10.2(6) . . . . ?
C6 C1 S1 Au1 -172.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7B F1 0.99 2.42 3.396(7) 169.2 2_666





# 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_7-gmeauf3a3
_database_code_depnum_ccdc_archive 'CCDC 1584424'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T18:20:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C40 H32 Au2 F6 P2 S2'
_chemical_formula_sum            'C40 H32 Au2 F6 P2 S2'
_chemical_formula_weight         1146.65

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7553(4)
_cell_length_b                   14.6526(8)
_cell_length_c                   15.2724(10)
_cell_angle_alpha                64.407(6)
_cell_angle_beta                 77.001(5)
_cell_angle_gamma                83.625(4)
_cell_volume                     1918.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6892
_cell_measurement_theta_min      3.5182
_cell_measurement_theta_max      29.4725

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_F_000             1092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -18 -10 0.0892
-5 18 10 0.0892
9 10 -6 0.2172
-9 -10 6 0.2172
3 -2 18 0.0862
-3 2 -18 0.0862
13 9 8 0.2459
-10 -5 -17 0.1177
6 -8 -17 0.1336
-6 8 17 0.1336
1 19 15 0.128
0 -18 -17 0.0815
3 14 21 0.0883


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

_exptl_absorpt_coefficient_mu    7.89
_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  0.132
_exptl_absorpt_correction_T_max  0.395
_shelx_estimated_absorpt_T_min   0.116
_shelx_estimated_absorpt_T_max   0.347

#----------------------------------------------------------------------------#
#                   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      0.0509921
_diffrn_orient_matrix_ub_12      -0.0384291
_diffrn_orient_matrix_ub_13      0.017395
_diffrn_orient_matrix_ub_21      -0.0066755
_diffrn_orient_matrix_ub_22      -0.0180781
_diffrn_orient_matrix_ub_23      -0.0350569
_diffrn_orient_matrix_ub_31      0.0540827
_diffrn_orient_matrix_ub_32      0.0328324
_diffrn_orient_matrix_ub_33      -0.0350401
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_number            20777
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         29.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.86
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.86
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.86
_reflns_Friedel_coverage         0
_reflns_number_total             9176
_reflns_number_gt                7042
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0374P)²+0.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9176
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.64
_refine_diff_density_rms         0.18

#----------------------------------------------------------------------------#
#                   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 0.9057(5) 0.2676(4) -0.1156(4) 0.0259(12) Uani 1 1 d . . . . .
C2 C 0.9296(6) 0.3058(4) -0.0496(4) 0.0261(12) Uani 1 1 d . . . . .
H2 H 0.916583 0.263525 0.019398 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9719(6) 0.4047(4) -0.0855(5) 0.0299(13) Uani 1 1 d . . . . .
H3 H 0.987364 0.429771 -0.040644 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9919(6) 0.4675(4) -0.1853(5) 0.0327(14) Uani 1 1 d . . . . .
C5 C 1.0387(6) 0.5740(5) -0.2253(5) 0.0399(16) Uani 1 1 d . . . . .
C6 C 0.9692(6) 0.4306(5) -0.2507(5) 0.0348(14) Uani 1 1 d . . . . .
H6 H 0.982458 0.473675 -0.319472 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1691(5) 0.0254(4) 0.1959(4) 0.0238(12) Uani 1 1 d . . . . .
H8A H 1.199387 0.005391 0.259474 0.029 Uiso 1 1 calc R U . . .
H8B H 1.223688 -0.015854 0.162588 0.029 Uiso 1 1 calc R U . . .
C8 C 1.1999(5) 0.1369(4) 0.1309(4) 0.0215(11) Uani 1 1 d . . . . .
H9A H 1.136501 0.179037 0.159456 0.026 Uiso 1 1 calc R U . . .
H9B H 1.182742 0.15498 0.063844 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9276(6) 0.3317(5) -0.2167(5) 0.0347(14) Uani 1 1 d . . . . .
H7 H 0.913774 0.3073 -0.262397 0.042 Uiso 1 1 calc R U . . .
C10 C 1.6004(6) -0.2010(4) 0.1709(4) 0.0254(12) Uani 1 1 d . . . . .
C11 C 1.4630(6) -0.2067(5) 0.2198(5) 0.0404(16) Uani 1 1 d . . . . .
H11 H 1.40662 -0.146847 0.206505 0.048 Uiso 1 1 calc R U . . .
C12 C 1.4054(7) -0.2992(5) 0.2887(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 1.310833 -0.301692 0.323193 0.063 Uiso 1 1 calc R U . . .
C13 C 1.4842(7) -0.3872(4) 0.3074(5) 0.0353(14) Uani 1 1 d . . . . .
C14 C 1.4163(8) -0.4848(5) 0.3780(6) 0.0467(18) Uani 1 1 d . . . . .
C15 C 1.6204(7) -0.3820(5) 0.2586(5) 0.0413(16) Uani 1 1 d . . . . .
H15 H 1.675718 -0.442316 0.27164 0.05 Uiso 1 1 calc R U . . .
C16 C 1.6797(7) -0.2906(4) 0.1905(5) 0.0374(15) Uani 1 1 d . . . . .
H16 H 1.774706 -0.288655 0.156926 0.045 Uiso 1 1 calc R U . . .
C17 C 1.4140(5) 0.2916(4) 0.0338(4) 0.0226(11) Uani 1 1 d . . . . .
C18 C 1.5467(6) 0.3192(4) -0.0240(4) 0.0297(13) Uani 1 1 d . . . . .
H18 H 1.620577 0.270011 -0.016403 0.036 Uiso 1 1 calc R U . . .
C19 C 1.5725(6) 0.4184(5) -0.0930(5) 0.0348(14) Uani 1 1 d . . . . .
H19 H 1.664446 0.437015 -0.131533 0.042 Uiso 1 1 calc R U . . .
C20 C 1.4667(6) 0.4895(4) -0.1060(5) 0.0331(14) Uani 1 1 d . . . . .
H20 H 1.485115 0.556992 -0.154017 0.04 Uiso 1 1 calc R U . . .
C21 C 1.3332(6) 0.4637(4) -0.0499(5) 0.0345(14) Uani 1 1 d . . . . .
H21 H 1.260043 0.51355 -0.058802 0.041 Uiso 1 1 calc R U . . .
C22 C 1.3060(6) 0.3652(4) 0.0195(4) 0.0316(13) Uani 1 1 d . . . . .
H22 H 1.213769 0.347361 0.057742 0.038 Uiso 1 1 calc R U . . .
C23 C 1.3714(5) 0.1563(4) 0.2455(4) 0.0176(10) Uani 1 1 d . . . . .
C24 C 1.4019(6) 0.0643(4) 0.3217(5) 0.0320(14) Uani 1 1 d . . . . .
H24 H 1.440428 0.009006 0.306802 0.038 Uiso 1 1 calc R U . . .
C25 C 1.3759(7) 0.0537(5) 0.4188(5) 0.0445(18) Uani 1 1 d . . . . .
H25 H 1.392729 -0.009537 0.470555 0.053 Uiso 1 1 calc R U . . .
C26 C 1.3257(7) 0.1348(6) 0.4400(5) 0.0472(18) Uani 1 1 d . . . . .
H26 H 1.305875 0.126711 0.506751 0.057 Uiso 1 1 calc R U . . .
C27 C 1.3040(7) 0.2272(6) 0.3661(5) 0.0438(17) Uani 1 1 d . . . . .
H27 H 1.272629 0.283349 0.38132 0.053 Uiso 1 1 calc R U . . .
C28 C 1.3280(6) 0.2387(5) 0.2682(5) 0.0361(15) Uani 1 1 d . . . . .
H28 H 1.314739 0.303076 0.216761 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9586(6) -0.1304(4) 0.3101(4) 0.0234(12) Uani 1 1 d . . . . .
C30 C 1.0521(6) -0.1825(4) 0.3732(4) 0.0297(13) Uani 1 1 d . . . . .
H30 H 1.134776 -0.150358 0.368236 0.036 Uiso 1 1 calc R U . . .
C31 C 1.0243(7) -0.2817(4) 0.4438(4) 0.0346(14) Uani 1 1 d . . . . .
H31 H 1.08922 -0.317633 0.485465 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9030(7) -0.3274(5) 0.4529(4) 0.0349(14) Uani 1 1 d . . . . .
H32 H 0.883522 -0.394357 0.501904 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8105(7) -0.2771(5) 0.3919(5) 0.0394(16) Uani 1 1 d . . . . .
H33 H 0.726868 -0.309405 0.398998 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8374(6) -0.1794(4) 0.3198(4) 0.0319(13) Uani 1 1 d . . . . .
H34 H 0.773238 -0.145648 0.276776 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9014(6) 0.0720(4) 0.2913(4) 0.0237(12) Uani 1 1 d . . . . .
C36 C 0.7754(6) 0.1233(4) 0.2736(5) 0.0338(14) Uani 1 1 d . . . . .
H36 H 0.731755 0.120426 0.225199 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7124(7) 0.1794(5) 0.3266(6) 0.0457(18) Uani 1 1 d . . . . .
H37 H 0.6249 0.213222 0.315519 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7771(7) 0.1854(5) 0.3948(5) 0.0428(17) Uani 1 1 d . . . . .
H38 H 0.735334 0.225347 0.429319 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9011(7) 0.1346(5) 0.4139(5) 0.0411(16) Uani 1 1 d . . . . .
H39 H 0.944717 0.138532 0.461829 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9623(6) 0.0776(5) 0.3627(4) 0.0329(14) Uani 1 1 d . . . . .
H40 H 1.047693 0.041573 0.376658 0.04 Uiso 1 1 calc R U . . .
Au1 Au 0.90310(2) 0.05232(2) 0.07761(2) 0.02561(7) Uani 1 1 d . . . . .
Au2 Au 1.53656(2) 0.04440(2) 0.09458(2) 0.02463(7) Uani 1 1 d . . . . .
F1 F 0.9655(5) 0.6384(3) -0.2902(4) 0.0794(16) Uani 1 1 d . . . . .
F2 F 1.0263(5) 0.6071(3) -0.1552(4) 0.0713(14) Uani 1 1 d . . . . .
F3 F 1.1719(4) 0.5858(3) -0.2688(4) 0.0867(19) Uani 1 1 d . . . . .
F4 F 1.3294(5) -0.5154(3) 0.3397(3) 0.0690(14) Uani 1 1 d . . . . .
F5 F 1.3391(6) -0.4833(4) 0.4600(4) 0.0868(17) Uani 1 1 d . . . . .
F6 F 1.5067(5) -0.5610(3) 0.4081(5) 0.100(2) Uani 1 1 d . . . . .
P1 P 0.98151(15) 0.00046(10) 0.22007(11) 0.0236(3) Uani 1 1 d . . . . .
P2 P 1.38499(14) 0.16172(10) 0.12274(11) 0.0232(3) Uani 1 1 d . . . . .
S1 S 0.84811(15) 0.14433(10) -0.07802(11) 0.0266(3) Uani 1 1 d . . . . .
S2 S 1.68295(14) -0.08713(10) 0.08155(11) 0.0270(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 C9 1.398(8) . ?
C1 C2 1.417(8) . ?
C1 S1 1.758(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.95 . ?
C3 C4 1.379(8) . ?
C3 H3 0.95 . ?
C4 C6 1.390(9) . ?
C4 C5 1.492(8) . ?
C5 F3 1.313(7) . ?
C5 F1 1.321(7) . ?
C5 F2 1.331(8) . ?
C6 C9 1.386(8) . ?
C6 H6 0.95 . ?
C7 C8 1.522(7) . ?
C7 P1 1.830(5) . ?
C7 H8A 0.99 . ?
C7 H8B 0.99 . ?
C8 P2 1.848(5) . ?
C8 H9A 0.99 . ?
C8 H9B 0.99 . ?
C9 H7 0.95 . ?
C10 C11 1.373(8) . ?
C10 C16 1.396(8) . ?
C10 S2 1.769(6) . ?
C11 C12 1.389(9) . ?
C11 H11 0.95 . ?
C12 C13 1.377(9) . ?
C12 H12 0.95 . ?
C13 C15 1.362(9) . ?
C13 C14 1.484(9) . ?
C14 F5 1.317(9) . ?
C14 F6 1.325(8) . ?
C14 F4 1.339(8) . ?
C15 C16 1.381(8) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.383(8) . ?
C17 C22 1.403(8) . ?
C17 P2 1.806(5) . ?
C18 C19 1.388(8) . ?
C18 H18 0.95 . ?
C19 C20 1.365(8) . ?
C19 H19 0.95 . ?
C20 C21 1.379(8) . ?
C20 H20 0.95 . ?
C21 C22 1.383(8) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C28 1.392(8) . ?
C23 C24 1.404(7) . ?
C23 P2 1.817(5) . ?
C24 C25 1.389(9) . ?
C24 H24 0.95 . ?
C25 C26 1.374(10) . ?
C25 H25 0.95 . ?
C26 C27 1.369(10) . ?
C26 H26 0.95 . ?
C27 C28 1.398(9) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C30 1.397(8) . ?
C29 C34 1.398(8) . ?
C29 P1 1.815(5) . ?
C30 C31 1.397(8) . ?
C30 H30 0.95 . ?
C31 C32 1.374(8) . ?
C31 H31 0.95 . ?
C32 C33 1.364(9) . ?
C32 H32 0.95 . ?
C33 C34 1.388(8) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.385(8) . ?
C35 C40 1.390(8) . ?
C35 P1 1.820(6) . ?
C36 C37 1.395(9) . ?
C36 H36 0.95 . ?
C37 C38 1.371(10) . ?
C37 H37 0.95 . ?
C38 C39 1.369(9) . ?
C38 H38 0.95 . ?
C39 C40 1.381(9) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
Au1 P1 2.2555(15) . ?
Au1 S1 2.3237(14) . ?
Au2 P2 2.2615(14) . ?
Au2 S2 2.3207(14) . ?

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
C9 C1 C2 118.3(5) . . ?
C9 C1 S1 117.8(4) . . ?
C2 C1 S1 123.9(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C6 119.3(5) . . ?
C3 C4 C5 121.8(6) . . ?
C6 C4 C5 118.9(6) . . ?
F3 C5 F1 107.1(6) . . ?
F3 C5 F2 104.8(6) . . ?
F1 C5 F2 106.0(5) . . ?
F3 C5 C4 112.9(5) . . ?
F1 C5 C4 112.6(6) . . ?
F2 C5 C4 112.9(6) . . ?
C9 C6 C4 120.7(6) . . ?
C9 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
C8 C7 P1 111.2(3) . . ?
C8 C7 H8A 109.4 . . ?
P1 C7 H8A 109.4 . . ?
C8 C7 H8B 109.4 . . ?
P1 C7 H8B 109.4 . . ?
H8A C7 H8B 108 . . ?
C7 C8 P2 109.6(3) . . ?
C7 C8 H9A 109.7 . . ?
P2 C8 H9A 109.7 . . ?
C7 C8 H9B 109.7 . . ?
P2 C8 H9B 109.7 . . ?
H9A C8 H9B 108.2 . . ?
C6 C9 C1 120.5(6) . . ?
C6 C9 H7 119.7 . . ?
C1 C9 H7 119.7 . . ?
C11 C10 C16 118.3(5) . . ?
C11 C10 S2 124.1(4) . . ?
C16 C10 S2 117.6(4) . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C15 C13 C12 118.9(6) . . ?
C15 C13 C14 122.3(6) . . ?
C12 C13 C14 118.8(6) . . ?
F5 C14 F6 104.8(6) . . ?
F5 C14 F4 105.0(6) . . ?
F6 C14 F4 105.3(6) . . ?
F5 C14 C13 114.2(6) . . ?
F6 C14 C13 113.7(6) . . ?
F4 C14 C13 112.9(6) . . ?
C13 C15 C16 121.2(6) . . ?
C13 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C10 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C10 C16 H16 119.9 . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 P2 118.9(4) . . ?
C22 C17 P2 122.4(4) . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 118.4(5) . . ?
C28 C23 P2 122.9(4) . . ?
C24 C23 P2 118.7(4) . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.4(6) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C34 118.6(5) . . ?
C30 C29 P1 123.3(4) . . ?
C34 C29 P1 118.0(4) . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 C40 118.5(5) . . ?
C36 C35 P1 119.1(4) . . ?
C40 C35 P1 122.4(4) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C35 121.2(6) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
P1 Au1 S1 165.34(5) . . ?
P2 Au2 S2 174.33(5) . . ?
C29 P1 C35 103.5(2) . . ?
C29 P1 C7 105.9(2) . . ?
C35 P1 C7 103.0(2) . . ?
C29 P1 Au1 119.35(18) . . ?
C35 P1 Au1 112.32(19) . . ?
C7 P1 Au1 111.19(19) . . ?
C17 P2 C23 108.1(2) . . ?
C17 P2 C8 105.5(2) . . ?
C23 P2 C8 99.3(2) . . ?
C17 P2 Au2 116.69(19) . . ?
C23 P2 Au2 112.84(17) . . ?
C8 P2 Au2 112.85(17) . . ?
C1 S1 Au1 105.0(2) . . ?
C10 S2 Au2 106.75(19) . . ?

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
C9 C1 C2 C3 0.8(8) . . . . ?
S1 C1 C2 C3 -178.5(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C6 0.0(9) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C3 C4 C5 F3 103.9(8) . . . . ?
C6 C4 C5 F3 -75.6(8) . . . . ?
C3 C4 C5 F1 -134.7(6) . . . . ?
C6 C4 C5 F1 45.9(8) . . . . ?
C3 C4 C5 F2 -14.8(8) . . . . ?
C6 C4 C5 F2 165.8(6) . . . . ?
C3 C4 C6 C9 -0.3(9) . . . . ?
C5 C4 C6 C9 179.1(6) . . . . ?
P1 C7 C8 P2 172.2(3) . . . . ?
C4 C6 C9 C1 0.9(9) . . . . ?
C2 C1 C9 C6 -1.1(8) . . . . ?
S1 C1 C9 C6 178.2(5) . . . . ?
C16 C10 C11 C12 1.4(10) . . . . ?
S2 C10 C11 C12 179.6(6) . . . . ?
C10 C11 C12 C13 -1.6(12) . . . . ?
C11 C12 C13 C15 1.3(11) . . . . ?
C11 C12 C13 C14 -177.1(7) . . . . ?
C15 C13 C14 F5 136.7(7) . . . . ?
C12 C13 C14 F5 -45.0(9) . . . . ?
C15 C13 C14 F6 16.5(10) . . . . ?
C12 C13 C14 F6 -165.2(7) . . . . ?
C15 C13 C14 F4 -103.4(8) . . . . ?
C12 C13 C14 F4 75.0(9) . . . . ?
C12 C13 C15 C16 -0.7(10) . . . . ?
C14 C13 C15 C16 177.6(6) . . . . ?
C13 C15 C16 C10 0.5(10) . . . . ?
C11 C10 C16 C15 -0.8(9) . . . . ?
S2 C10 C16 C15 -179.2(5) . . . . ?
C22 C17 C18 C19 1.4(9) . . . . ?
P2 C17 C18 C19 180.0(5) . . . . ?
C17 C18 C19 C20 -1.2(9) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C19 C20 C21 C22 -0.5(9) . . . . ?
C20 C21 C22 C17 0.7(9) . . . . ?
C18 C17 C22 C21 -1.2(9) . . . . ?
P2 C17 C22 C21 -179.7(5) . . . . ?
C28 C23 C24 C25 6.2(8) . . . . ?
P2 C23 C24 C25 -172.0(4) . . . . ?
C23 C24 C25 C26 -2.8(9) . . . . ?
C24 C25 C26 C27 -1.6(10) . . . . ?
C25 C26 C27 C28 2.4(10) . . . . ?
C24 C23 C28 C27 -5.4(8) . . . . ?
P2 C23 C28 C27 172.7(4) . . . . ?
C26 C27 C28 C23 1.2(9) . . . . ?
C34 C29 C30 C31 0.5(9) . . . . ?
P1 C29 C30 C31 177.1(5) . . . . ?
C29 C30 C31 C32 -1.7(9) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C31 C32 C33 C34 0.2(10) . . . . ?
C32 C33 C34 C29 -1.4(10) . . . . ?
C30 C29 C34 C33 1.1(9) . . . . ?
P1 C29 C34 C33 -175.8(5) . . . . ?
C40 C35 C36 C37 0.2(8) . . . . ?
P1 C35 C36 C37 -179.5(5) . . . . ?
C35 C36 C37 C38 1.5(10) . . . . ?
C36 C37 C38 C39 -2.0(10) . . . . ?
C37 C38 C39 C40 0.8(10) . . . . ?
C38 C39 C40 C35 0.9(9) . . . . ?
C36 C35 C40 C39 -1.4(9) . . . . ?
P1 C35 C40 C39 178.3(5) . . . . ?
C30 C29 P1 C35 -85.4(5) . . . . ?
C34 C29 P1 C35 91.3(5) . . . . ?
C30 C29 P1 C7 22.6(6) . . . . ?
C34 C29 P1 C7 -160.7(5) . . . . ?
C30 C29 P1 Au1 148.9(4) . . . . ?
C34 C29 P1 Au1 -34.4(5) . . . . ?
C36 C35 P1 C29 -109.3(5) . . . . ?
C40 C35 P1 C29 71.1(5) . . . . ?
C36 C35 P1 C7 140.5(4) . . . . ?
C40 C35 P1 C7 -39.1(5) . . . . ?
C36 C35 P1 Au1 20.8(5) . . . . ?
C40 C35 P1 Au1 -158.9(4) . . . . ?
C8 C7 P1 C29 -172.9(4) . . . . ?
C8 C7 P1 C35 -64.5(4) . . . . ?
C8 C7 P1 Au1 56.0(4) . . . . ?
C18 C17 P2 C23 105.8(5) . . . . ?
C22 C17 P2 C23 -75.7(5) . . . . ?
C18 C17 P2 C8 -148.8(4) . . . . ?
C22 C17 P2 C8 29.8(5) . . . . ?
C18 C17 P2 Au2 -22.6(5) . . . . ?
C22 C17 P2 Au2 155.9(4) . . . . ?
C28 C23 P2 C17 25.8(5) . . . . ?
C24 C23 P2 C17 -156.1(4) . . . . ?
C28 C23 P2 C8 -83.9(5) . . . . ?
C24 C23 P2 C8 94.2(4) . . . . ?
C28 C23 P2 Au2 156.4(4) . . . . ?
C24 C23 P2 Au2 -25.6(5) . . . . ?
C7 C8 P2 C17 173.8(4) . . . . ?
C7 C8 P2 C23 -74.4(4) . . . . ?
C7 C8 P2 Au2 45.3(4) . . . . ?
C9 C1 S1 Au1 160.3(4) . . . . ?
C2 C1 S1 Au1 -20.4(5) . . . . ?
C11 C10 S2 Au2 13.4(6) . . . . ?
C16 C10 S2 Au2 -168.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 S1 0.95 2.98 3.867(6) 156.9 1_655
C8 H9B S2 0.99 2.82 3.544(6) 130.6 2_855
####################################################################### 
# 
# 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_4-gmeauf2c
_database_code_depnum_ccdc_archive 'CCDC 1584421'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T17:57:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C38 H30 Au2 F4 P2 S2'
_chemical_formula_weight         1082.61

#----------------------------------------------------------------------------#
#                   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                   11.8084(7)
_cell_length_b                   19.9316(10)
_cell_length_c                   15.9884(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.408(6)
_cell_angle_gamma                90
_cell_volume                     3526.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5625
_cell_measurement_theta_min      3.4515
_cell_measurement_theta_max      29.5155

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

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             2056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 9 -15 0.0431
-15 -9 15 0.0431
7 0 16 0.2308
-7 0 -16 0.2308
6 -26 -3 0.0931
-6 26 3 0.0931


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

_exptl_absorpt_coefficient_mu    8.568
_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  0.122
_exptl_absorpt_correction_T_max  0.471
_shelx_estimated_absorpt_T_min   0.1
_shelx_estimated_absorpt_T_max   0.513

#----------------------------------------------------------------------------#
#                   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      0.004188
_diffrn_orient_matrix_ub_12      0.0354691
_diffrn_orient_matrix_ub_13      -0.0007495
_diffrn_orient_matrix_ub_21      -0.0460216
_diffrn_orient_matrix_ub_22      0.0026874
_diffrn_orient_matrix_ub_23      0.0189204
_diffrn_orient_matrix_ub_31      0.0444832
_diffrn_orient_matrix_ub_32      -0.0004902
_diffrn_orient_matrix_ub_33      0.043331
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_number            19964
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.577
_diffrn_reflns_theta_max         29.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.85
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.85
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.85
_reflns_Friedel_coverage         0
_reflns_number_total             8367
_reflns_number_gt                6618
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0205P)²+1.8639P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8367
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.066
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.17

#----------------------------------------------------------------------------#
#                   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 0.1953(4) 0.4547(2) 0.1510(3) 0.0206(10) Uani 1 1 d . . . . .
C2 C 0.2826(5) 0.4444(2) 0.2347(3) 0.0241(11) Uani 1 1 d . . . . .
C3 C 0.2620(5) 0.4520(2) 0.3134(3) 0.0243(11) Uani 1 1 d . . . . .
H3 H 0.3239 0.444352 0.369384 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1476(5) 0.4713(2) 0.3077(3) 0.0251(11) Uani 1 1 d . . . . .
C5 C 0.0556(5) 0.4823(2) 0.2278(3) 0.0248(11) Uani 1 1 d . . . . .
H5 H -0.022713 0.495329 0.225794 0.03 Uiso 1 1 calc R U . . .
C6 C 0.0815(5) 0.4738(2) 0.1504(3) 0.0241(11) Uani 1 1 d . . . . .
H6 H 0.019155 0.481293 0.094625 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5057(4) 0.2328(2) 0.1683(3) 0.0173(9) Uani 1 1 d . . . . .
H7A H 0.42909 0.210298 0.164094 0.021 Uiso 1 1 calc R U . . .
H7B H 0.567642 0.19763 0.175635 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5450(4) 0.2784(2) 0.2494(3) 0.0188(10) Uani 1 1 d . . . . .
H8A H 0.485094 0.314902 0.240943 0.023 Uiso 1 1 calc R U . . .
H8B H 0.623755 0.299121 0.2556 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8188(4) 0.0576(2) 0.2569(3) 0.0203(10) Uani 1 1 d . . . . .
C10 C 0.7309(4) 0.0617(2) 0.1736(3) 0.0202(10) Uani 1 1 d . . . . .
C11 C 0.7543(5) 0.0695(2) 0.0954(3) 0.0251(11) Uani 1 1 d . . . . .
H11 H 0.691124 0.072111 0.039029 0.03 Uiso 1 1 calc R U . . .
C12 C 0.8745(5) 0.0733(3) 0.1034(3) 0.0333(13) Uani 1 1 d . . . . .
C13 C 0.9658(5) 0.0687(3) 0.1835(4) 0.0391(14) Uani 1 1 d . . . . .
H13 H 1.047543 0.071002 0.186727 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9383(5) 0.0607(3) 0.2604(3) 0.0316(12) Uani 1 1 d . . . . .
H14 H 1.001963 0.057146 0.316414 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6133(4) 0.2901(2) 0.4426(3) 0.0163(9) Uani 1 1 d . . . . .
C16 C 0.6273(5) 0.3589(2) 0.4321(3) 0.0249(11) Uani 1 1 d . . . . .
H16 H 0.607698 0.37734 0.37394 0.03 Uiso 1 1 calc R U . . .
C17 C 0.6694(5) 0.4003(2) 0.5059(3) 0.0277(12) Uani 1 1 d . . . . .
H17 H 0.679563 0.446907 0.498519 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6968(5) 0.3737(2) 0.5906(3) 0.0265(11) Uani 1 1 d . . . . .
H18 H 0.726807 0.402056 0.641316 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6806(4) 0.3058(2) 0.6018(3) 0.0236(11) Uani 1 1 d . . . . .
H19 H 0.69743 0.288111 0.660002 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6401(4) 0.2639(2) 0.5284(3) 0.0226(10) Uani 1 1 d . . . . .
H20 H 0.630565 0.217224 0.536305 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4034(4) 0.2164(2) 0.3432(3) 0.0178(10) Uani 1 1 d . . . . .
C22 C 0.3647(4) 0.1514(2) 0.3483(3) 0.0219(10) Uani 1 1 d . . . . .
H22 H 0.418055 0.114677 0.353341 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2476(5) 0.1402(2) 0.3459(3) 0.0271(11) Uani 1 1 d . . . . .
H23 H 0.220489 0.095721 0.348791 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1709(5) 0.1931(3) 0.3393(3) 0.0291(12) Uani 1 1 d . . . . .
H24 H 0.090801 0.184934 0.33755 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2088(5) 0.2581(3) 0.3353(3) 0.0286(12) Uani 1 1 d . . . . .
H25 H 0.15511 0.294577 0.330617 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3260(4) 0.2698(2) 0.3382(3) 0.0222(10) Uani 1 1 d . . . . .
H26 H 0.353163 0.314521 0.336629 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4376(4) 0.2175(2) -0.0237(3) 0.0185(10) Uani 1 1 d . . . . .
C28 C 0.4044(4) 0.2408(2) -0.1112(3) 0.0229(10) Uani 1 1 d . . . . .
H28 H 0.401246 0.287632 -0.122791 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3758(5) 0.1952(3) -0.1816(3) 0.0314(12) Uani 1 1 d . . . . .
H29 H 0.35387 0.211101 -0.241155 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3792(5) 0.1275(3) -0.1653(3) 0.0329(13) Uani 1 1 d . . . . .
H30 H 0.359738 0.096693 -0.213576 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4110(5) 0.1041(2) -0.0787(3) 0.0308(12) Uani 1 1 d . . . . .
H31 H 0.412992 0.057225 -0.067666 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4399(4) 0.1488(2) -0.0081(3) 0.0227(10) Uani 1 1 d . . . . .
H32 H 0.461415 0.132493 0.051201 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6357(4) 0.3008(2) 0.0710(3) 0.0175(10) Uani 1 1 d . . . . .
C34 C 0.6736(5) 0.3671(2) 0.0754(3) 0.0214(10) Uani 1 1 d . . . . .
H34 H 0.619645 0.402384 0.075468 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7900(5) 0.3815(2) 0.0797(3) 0.0297(12) Uani 1 1 d . . . . .
H35 H 0.815068 0.426973 0.082028 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8701(5) 0.3312(2) 0.0807(3) 0.0275(11) Uani 1 1 d . . . . .
H36 H 0.950171 0.341805 0.084598 0.033 Uiso 1 1 calc R U . . .
C37 C 0.8332(5) 0.2653(2) 0.0760(3) 0.0271(11) Uani 1 1 d . . . . .
H37 H 0.887679 0.230246 0.075714 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7179(4) 0.2502(2) 0.0717(3) 0.0235(11) Uani 1 1 d . . . . .
H38 H 0.693606 0.204545 0.069181 0.028 Uiso 1 1 calc R U . . .
Au1 Au 0.35622(2) 0.36584(2) 0.05380(2) 0.01858(6) Uani 1 1 d . . . . .
Au2 Au 0.67198(2) 0.13887(2) 0.36013(2) 0.01690(5) Uani 1 1 d . . . . .
F1 F 0.3959(3) 0.42645(15) 0.24173(18) 0.0371(7) Uani 1 1 d . . . . .
F2 F 0.1247(3) 0.48033(15) 0.38488(18) 0.0381(8) Uani 1 1 d . . . . .
F3 F 0.6134(3) 0.05765(14) 0.16597(18) 0.0327(7) Uani 1 1 d . . . . .
F4 F 0.8997(3) 0.08210(18) 0.02744(19) 0.0507(9) Uani 1 1 d . . . . .
P1 P 0.48401(11) 0.27924(6) 0.06529(7) 0.0160(2) Uani 1 1 d . . . . .
P2 P 0.55872(11) 0.23184(6) 0.35050(7) 0.0161(2) Uani 1 1 d . . . . .
S1 S 0.22297(13) 0.45212(7) 0.04915(8) 0.0321(3) Uani 1 1 d . . . . .
S2 S 0.78744(12) 0.04586(6) 0.35659(8) 0.0243(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 1.391(6) . ?
C1 C6 1.393(7) . ?
C1 S1 1.770(5) . ?
C2 F1 1.351(5) . ?
C2 C3 1.372(7) . ?
C3 C4 1.376(7) . ?
C3 H3 0.95 . ?
C4 F2 1.364(5) . ?
C4 C5 1.377(7) . ?
C5 C6 1.385(6) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.518(6) . ?
C7 P1 1.829(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 P2 1.823(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.376(6) . ?
C9 C14 1.394(7) . ?
C9 S2 1.772(5) . ?
C10 F3 1.352(5) . ?
C10 C11 1.380(6) . ?
C11 C12 1.381(7) . ?
C11 H11 0.95 . ?
C12 F4 1.359(6) . ?
C12 C13 1.359(7) . ?
C13 C14 1.386(7) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C20 1.397(6) . ?
C15 C16 1.399(6) . ?
C15 P2 1.808(4) . ?
C16 C17 1.382(6) . ?
C16 H16 0.95 . ?
C17 C18 1.383(7) . ?
C17 H17 0.95 . ?
C18 C19 1.386(7) . ?
C18 H18 0.95 . ?
C19 C20 1.384(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.386(6) . ?
C21 C26 1.387(6) . ?
C21 P2 1.823(5) . ?
C22 C23 1.388(7) . ?
C22 H22 0.95 . ?
C23 C24 1.369(7) . ?
C23 H23 0.95 . ?
C24 C25 1.380(7) . ?
C24 H24 0.95 . ?
C25 C26 1.388(6) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C32 1.391(6) . ?
C27 C28 1.393(6) . ?
C27 P1 1.815(4) . ?
C28 C29 1.393(7) . ?
C28 H28 0.95 . ?
C29 C30 1.372(7) . ?
C29 H29 0.95 . ?
C30 C31 1.383(7) . ?
C30 H30 0.95 . ?
C31 C32 1.384(6) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C34 1.389(6) . ?
C33 C38 1.397(6) . ?
C33 P1 1.813(5) . ?
C34 C35 1.382(7) . ?
C34 H34 0.95 . ?
C35 C36 1.374(7) . ?
C35 H35 0.95 . ?
C36 C37 1.378(7) . ?
C36 H36 0.95 . ?
C37 C38 1.373(7) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
Au1 P1 2.2576(12) . ?
Au1 S1 2.3145(12) . ?
Au1 Au2 3.1034(3) 4_565 ?
Au2 P2 2.2588(12) . ?
Au2 S2 2.3137(12) . ?

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 115.9(4) . . ?
C2 C1 S1 124.6(4) . . ?
C6 C1 S1 119.3(4) . . ?
F1 C2 C3 116.1(4) . . ?
F1 C2 C1 120.0(4) . . ?
C3 C2 C1 123.9(5) . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
F2 C4 C3 118.5(4) . . ?
F2 C4 C5 118.5(4) . . ?
C3 C4 C5 123.0(4) . . ?
C4 C5 C6 117.4(5) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C5 C6 C1 122.8(5) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C8 C7 P1 111.7(3) . . ?
C8 C7 H7A 109.3 . . ?
P1 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
P1 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 P2 111.0(3) . . ?
C7 C8 H8A 109.4 . . ?
P2 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
P2 C8 H8B 109.4 . . ?
H8A C8 H8B 108 . . ?
C10 C9 C14 116.5(4) . . ?
C10 C9 S2 123.7(4) . . ?
C14 C9 S2 119.7(4) . . ?
F3 C10 C9 119.1(4) . . ?
F3 C10 C11 116.6(4) . . ?
C9 C10 C11 124.2(5) . . ?
C10 C11 C12 116.4(5) . . ?
C10 C11 H11 121.8 . . ?
C12 C11 H11 121.8 . . ?
F4 C12 C13 120.1(5) . . ?
F4 C12 C11 117.5(5) . . ?
C13 C12 C11 122.4(5) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 121.1(5) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 P2 116.9(3) . . ?
C16 C15 P2 123.8(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120 . . ?
C15 C20 H20 120 . . ?
C22 C21 C26 119.9(4) . . ?
C22 C21 P2 119.9(4) . . ?
C26 C21 P2 120.1(3) . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C27 C28 119.2(4) . . ?
C32 C27 P1 123.0(3) . . ?
C28 C27 P1 117.6(3) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C34 C33 C38 118.4(4) . . ?
C34 C33 P1 121.5(3) . . ?
C38 C33 P1 120.1(3) . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.5(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C37 C38 C33 121.1(4) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
P1 Au1 S1 176.65(4) . . ?
P1 Au1 Au2 105.91(3) . 4_565 ?
S1 Au1 Au2 76.01(3) . 4_565 ?
P2 Au2 S2 174.63(4) . . ?
P2 Au2 Au1 106.58(3) . 4_666 ?
S2 Au2 Au1 77.65(3) . 4_666 ?
C33 P1 C27 102.9(2) . . ?
C33 P1 C7 104.4(2) . . ?
C27 P1 C7 105.8(2) . . ?
C33 P1 Au1 116.34(15) . . ?
C27 P1 Au1 116.34(15) . . ?
C7 P1 Au1 109.89(15) . . ?
C15 P2 C8 106.9(2) . . ?
C15 P2 C21 103.0(2) . . ?
C8 P2 C21 104.7(2) . . ?
C15 P2 Au2 115.90(15) . . ?
C8 P2 Au2 110.24(15) . . ?
C21 P2 Au2 115.13(15) . . ?
C1 S1 Au1 109.49(15) . . ?
C9 S2 Au2 103.04(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 -179.3(4) . . . . ?
S1 C1 C2 F1 -4.9(6) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
S1 C1 C2 C3 174.4(4) . . . . ?
F1 C2 C3 C4 179.1(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 F2 -178.9(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
F2 C4 C5 C6 179.0(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
S1 C1 C6 C5 -174.6(4) . . . . ?
P1 C7 C8 P2 177.2(2) . . . . ?
C14 C9 C10 F3 178.7(4) . . . . ?
S2 C9 C10 F3 1.0(6) . . . . ?
C14 C9 C10 C11 -1.0(7) . . . . ?
S2 C9 C10 C11 -178.6(4) . . . . ?
F3 C10 C11 C12 -179.7(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C11 C12 F4 -178.9(4) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
F4 C12 C13 C14 179.2(5) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C9 -0.4(8) . . . . ?
C10 C9 C14 C13 1.2(7) . . . . ?
S2 C9 C14 C13 179.0(4) . . . . ?
C20 C15 C16 C17 1.3(7) . . . . ?
P2 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C17 C18 C19 C20 1.8(8) . . . . ?
C18 C19 C20 C15 -1.2(7) . . . . ?
C16 C15 C20 C19 -0.4(7) . . . . ?
P2 C15 C20 C19 -179.1(4) . . . . ?
C26 C21 C22 C23 1.6(7) . . . . ?
P2 C21 C22 C23 177.7(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C22 C21 C26 C25 -2.0(7) . . . . ?
P2 C21 C26 C25 -178.1(4) . . . . ?
C24 C25 C26 C21 1.3(7) . . . . ?
C32 C27 C28 C29 -1.0(7) . . . . ?
P1 C27 C28 C29 175.7(4) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C30 C31 C32 C27 -0.2(8) . . . . ?
C28 C27 C32 C31 0.8(7) . . . . ?
P1 C27 C32 C31 -175.7(4) . . . . ?
C38 C33 C34 C35 0.5(7) . . . . ?
P1 C33 C34 C35 180.0(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C34 C35 C36 C37 1.0(8) . . . . ?
C35 C36 C37 C38 -1.0(8) . . . . ?
C36 C37 C38 C33 0.7(7) . . . . ?
C34 C33 C38 C37 -0.5(7) . . . . ?
P1 C33 C38 C37 -180.0(4) . . . . ?
C34 C33 P1 C27 133.5(4) . . . . ?
C38 C33 P1 C27 -47.0(4) . . . . ?
C34 C33 P1 C7 -116.2(4) . . . . ?
C38 C33 P1 C7 63.3(4) . . . . ?
C34 C33 P1 Au1 5.1(4) . . . . ?
C38 C33 P1 Au1 -175.4(3) . . . . ?
C32 C27 P1 C33 100.3(4) . . . . ?
C28 C27 P1 C33 -76.3(4) . . . . ?
C32 C27 P1 C7 -9.0(5) . . . . ?
C28 C27 P1 C7 174.4(4) . . . . ?
C32 C27 P1 Au1 -131.4(4) . . . . ?
C28 C27 P1 Au1 52.1(4) . . . . ?
C8 C7 P1 C33 71.9(4) . . . . ?
C8 C7 P1 C27 -180.0(3) . . . . ?
C8 C7 P1 Au1 -53.6(3) . . . . ?
C20 C15 P2 C8 -174.9(4) . . . . ?
C16 C15 P2 C8 6.4(5) . . . . ?
C20 C15 P2 C21 75.0(4) . . . . ?
C16 C15 P2 C21 -103.6(4) . . . . ?
C20 C15 P2 Au2 -51.6(4) . . . . ?
C16 C15 P2 Au2 129.8(4) . . . . ?
C7 C8 P2 C15 177.1(3) . . . . ?
C7 C8 P2 C21 -74.1(3) . . . . ?
C7 C8 P2 Au2 50.3(3) . . . . ?
C22 C21 P2 C15 -124.0(4) . . . . ?
C26 C21 P2 C15 52.1(4) . . . . ?
C22 C21 P2 C8 124.3(4) . . . . ?
C26 C21 P2 C8 -59.6(4) . . . . ?
C22 C21 P2 Au2 3.1(4) . . . . ?
C26 C21 P2 Au2 179.2(3) . . . . ?
C2 C1 S1 Au1 39.6(4) . . . . ?
C6 C1 S1 Au1 -146.2(3) . . . . ?
C10 C9 S2 Au2 -60.4(4) . . . . ?
C14 C9 S2 Au2 122.1(4) . . . . ?
####################################################################### 
# 
# 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_6-gmeaufb
_database_code_depnum_ccdc_archive 'CCDC 1584423'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T18:15:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C38 H32 Au2 F2 P2 S2'
_chemical_formula_weight         1046.63

#----------------------------------------------------------------------------#
#                   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                   11.5947(5)
_cell_length_b                   19.9982(10)
_cell_length_c                   15.8994(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.857(5)
_cell_angle_gamma                90
_cell_volume                     3488.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6538
_cell_measurement_theta_min      3.907
_cell_measurement_theta_max      29.107

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -27 0 0.1445
4 27 0 0.1445
-4 7 -18 0.1831
4 -7 18 0.1831
15 -7 -13 0.0662
-15 7 13 0.0662
-15 2 -2 0.1784


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

_exptl_absorpt_coefficient_mu    8.65
_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  0.118
_exptl_absorpt_correction_T_max  0.334
_shelx_estimated_absorpt_T_min   0.129
_shelx_estimated_absorpt_T_max   0.399

#----------------------------------------------------------------------------#
#                   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      -0.0169196
_diffrn_orient_matrix_ub_12      -0.0310189
_diffrn_orient_matrix_ub_13      0.0142327
_diffrn_orient_matrix_ub_21      -0.0472341
_diffrn_orient_matrix_ub_22      0.0161377
_diffrn_orient_matrix_ub_23      0.0115624
_diffrn_orient_matrix_ub_31      -0.0407847
_diffrn_orient_matrix_ub_32      -0.0058777
_diffrn_orient_matrix_ub_33      -0.0434305
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_number            20116
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.576
_diffrn_reflns_theta_max         29.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_reflns_Friedel_coverage         0
_reflns_number_total             8324
_reflns_number_gt                6287
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0345P)²+15.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8324
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.45
_refine_diff_density_min         -2.747
_refine_diff_density_rms         0.203

#----------------------------------------------------------------------------#
#                   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 0.32180(3) 0.36083(2) 0.08922(2) 0.02777(10) Uani 1 1 d . . . . .
Au2 Au 0.16889(3) 0.35310(2) -0.10408(2) 0.02794(10) Uani 1 1 d . . . . .
C32 C 0.1448(8) 0.4504(4) 0.1723(6) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.0346(9) 0.4808(5) 0.1677(8) 0.048(3) Uani 1 1 d . . . . .
H8 H -0.020065 0.494769 0.111883 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0049(10) 0.4905(5) 0.2441(8) 0.055(3) Uani 1 1 d . . . . .
H9 H -0.070739 0.510921 0.240175 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0810(11) 0.4717(5) 0.3245(9) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.060767 0.478857 0.377125 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1881(12) 0.4421(6) 0.3273(7) 0.060(3) Uani 1 1 d . . . . .
C12 C 0.2219(9) 0.4295(5) 0.2534(6) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.295967 0.407049 0.258219 0.055 Uiso 1 1 calc R U . . .
C13 C -0.1181(7) 0.2937(4) -0.1160(5) 0.0264(18) Uani 1 1 d . . . . .
C14 C -0.1521(8) 0.3604(5) -0.1201(6) 0.039(2) Uani 1 1 d . . . . .
H14 H -0.094251 0.394246 -0.119518 0.046 Uiso 1 1 calc R U . . .
C15 C -0.2695(8) 0.3782(5) -0.1251(6) 0.041(2) Uani 1 1 d . . . . .
H15 H -0.292317 0.423996 -0.128493 0.049 Uiso 1 1 calc R U . . .
C16 C -0.3521(9) 0.3299(5) -0.1252(6) 0.041(2) Uani 1 1 d . . . . .
H16 H -0.432301 0.342347 -0.127968 0.049 Uiso 1 1 calc R U . . .
C17 C -0.3207(8) 0.2629(5) -0.1212(6) 0.042(2) Uani 1 1 d . . . . .
H17 H -0.379698 0.229648 -0.122371 0.05 Uiso 1 1 calc R U . . .
C18 C -0.2038(7) 0.2445(4) -0.1155(5) 0.0296(19) Uani 1 1 d . . . . .
H18 H -0.1815 0.198584 -0.111334 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0794(7) 0.2103(4) -0.0195(5) 0.0273(18) Uani 1 1 d . . . . .
C20 C 0.1060(7) 0.2351(4) 0.0659(5) 0.0276(18) Uani 1 1 d . . . . .
H20 H 0.101973 0.28186 0.074757 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1385(8) 0.1927(5) 0.1386(5) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.158777 0.210528 0.19703 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1411(9) 0.1256(5) 0.1262(6) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.162381 0.096601 0.176164 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1133(10) 0.0990(5) 0.0419(6) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.114641 0.051996 0.033736 0.06 Uiso 1 1 calc R U . . .
C24 C 0.0832(8) 0.1420(5) -0.0310(6) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.065216 0.12407 -0.089201 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0126(7) 0.2214(4) -0.2120(5) 0.0277(19) Uani 1 1 d . . . . .
H25A H 0.088969 0.197858 -0.208725 0.033 Uiso 1 1 calc R U . . .
H25B H -0.052053 0.187562 -0.218633 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4140(6) 0.2125(4) 0.0186(5) 0.0232(17) Uani 1 1 d . . . . .
C27 C 0.3915(7) 0.2326(5) -0.0692(5) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.399296 0.278393 -0.0822 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3582(8) 0.1867(5) -0.1372(5) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.342543 0.201003 -0.196808 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3474(8) 0.1199(6) -0.1190(6) 0.046(3) Uani 1 1 d . . . . .
H29 H 0.32359 0.088295 -0.166034 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3711(9) 0.0996(5) -0.0335(7) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.365827 0.053413 -0.021042 0.06 Uiso 1 1 calc R U . . .
C31 C 0.4026(8) 0.1450(5) 0.0354(6) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.416678 0.130125 0.094656 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4764(7) 0.2314(4) 0.2084(4) 0.0263(18) Uani 1 1 d . . . . .
H32A H 0.399538 0.208369 0.205208 0.032 Uiso 1 1 calc R U . . .
H32B H 0.54041 0.19697 0.21627 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6079(7) 0.3002(4) 0.1085(5) 0.0256(18) Uani 1 1 d . . . . .
C34 C 0.6373(8) 0.3665(5) 0.1046(6) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.577884 0.400116 0.100658 0.05 Uiso 1 1 calc R U . . .
C35 C 0.7549(9) 0.3844(5) 0.1064(7) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.774662 0.430105 0.102026 0.06 Uiso 1 1 calc R U . . .
C36 C 0.8420(8) 0.3357(6) 0.1144(6) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.922439 0.347663 0.117145 0.052 Uiso 1 1 calc R U . . .
C37 C 0.8112(8) 0.2702(5) 0.1183(6) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.87075 0.236448 0.123639 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6950(8) 0.2525(5) 0.1147(5) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.674947 0.206557 0.1165 0.042 Uiso 1 1 calc R U . . .
F1 F 0.2709(7) 0.4227(4) 0.4076(4) 0.081(2) Uani 1 1 d . . . . .
P1 P 0.45581(18) 0.27651(11) 0.10433(12) 0.0237(5) Uani 1 1 d . . . . .
P2 P 0.03433(18) 0.26945(11) -0.11067(12) 0.0232(4) Uani 1 1 d . . . . .
S1 S 0.1778(2) 0.44371(13) 0.07228(16) 0.0464(7) Uani 1 1 d . . . . .
C1 C 0.3231(12) 0.4392(8) -0.2157(6) 0.0368(18) Uani 0.638(10) 1 d G . P A 1
C2 C 0.2346(10) 0.4152(8) -0.2913(7) 0.0368(18) Uani 0.638(10) 1 d G . P A 1
H2 H 0.166386 0.391366 -0.286083 0.044 Uiso 0.638(10) 1 calc R U P A 1
C3 C 0.2461(10) 0.4259(6) -0.3746(6) 0.0368(18) Uani 0.638(10) 1 d G . P A 1
H3 H 0.185646 0.409465 -0.426338 0.044 Uiso 0.638(10) 1 calc R U P A 1
C4 C 0.3460(10) 0.4607(6) -0.3823(6) 0.0368(18) Uani 0.638(10) 1 d G . P A 1
H4 H 0.35379 0.468069 -0.439263 0.044 Uiso 0.638(10) 1 calc R U P A 1
C5 C 0.4344(8) 0.4848(5) -0.3067(7) 0.0368(18) Uani 0.638(10) 1 d G . P A 1
C6 C 0.4230(10) 0.4740(6) -0.2234(6) 0.0368(18) Uani 0.638(10) 1 d G . P A 1
H6 H 0.483417 0.490475 -0.171676 0.044 Uiso 0.638(10) 1 calc R U P A 1
F2 F 0.5234(9) 0.5178(5) -0.3180(7) 0.067(3) Uani 0.638(10) 1 d . . P A 1
S2 S 0.3162(12) 0.4295(6) -0.1075(5) 0.0334(13) Uani 0.638(10) 1 d . . P A 1
C1P C 0.339(2) 0.4438(15) -0.1911(11) 0.0368(18) Uani 0.362(10) 1 d G . P A 2
C2P C 0.4482(18) 0.4752(12) -0.1868(10) 0.0368(18) Uani 0.362(10) 1 d G . P A 2
H2P H 0.503 0.489017 -0.131052 0.044 Uiso 0.362(10) 1 calc R U P A 2
C3P C 0.4766(15) 0.4863(10) -0.2641(13) 0.0368(18) Uani 0.362(10) 1 d G . P A 2
H3P H 0.550905 0.507748 -0.261227 0.044 Uiso 0.362(10) 1 calc R U P A 2
C4P C 0.3964(18) 0.4660(10) -0.3457(11) 0.0368(18) Uani 0.362(10) 1 d G . P A 2
H4P H 0.415816 0.473634 -0.398557 0.044 Uiso 0.362(10) 1 calc R U P A 2
C5P C 0.2877(17) 0.4346(12) -0.3500(10) 0.0368(18) Uani 0.362(10) 1 d G . P A 2
C6P C 0.2592(18) 0.4235(15) -0.2726(14) 0.0368(18) Uani 0.362(10) 1 d G . P A 2
H6P H 0.184914 0.40206 -0.275542 0.044 Uiso 0.362(10) 1 calc R U P A 2
F2P F 0.1944(19) 0.4192(10) -0.4284(12) 0.073(6) Uani 0.362(10) 1 d . . P A 2
S2P S 0.318(2) 0.4363(13) -0.0851(9) 0.0334(13) Uani 0.362(10) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   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 2.253(2) . ?
Au1 S1 2.305(2) . ?
Au1 Au2 3.0151(4) . ?
Au2 P2 2.267(2) . ?
Au2 S2 2.306(12) . ?
Au2 S2P 2.35(2) . ?
C32 C12 1.375(12) . ?
C32 C25 1.396(13) . ?
C32 S1 1.756(10) . ?
C25 C9 1.381(15) . ?
C25 H8 0.95 . ?
C9 C10 1.351(15) . ?
C9 H9 0.95 . ?
C10 C11 1.363(16) . ?
C10 H10 0.95 . ?
C11 C12 1.377(15) . ?
C11 F1 1.382(12) . ?
C12 H12 0.95 . ?
C13 C14 1.387(12) . ?
C13 C18 1.401(11) . ?
C13 P2 1.808(8) . ?
C14 C15 1.385(13) . ?
C14 H14 0.95 . ?
C15 C16 1.359(13) . ?
C15 H15 0.95 . ?
C16 C17 1.385(14) . ?
C16 H16 0.95 . ?
C17 C18 1.379(12) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.382(12) . ?
C19 C20 1.383(11) . ?
C19 P2 1.811(8) . ?
C20 C21 1.384(11) . ?
C20 H20 0.95 . ?
C21 C22 1.359(13) . ?
C21 H21 0.95 . ?
C22 C23 1.379(13) . ?
C22 H22 0.95 . ?
C23 C24 1.394(13) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C8 C7 1.525(11) 4_565 ?
C8 P2 1.821(8) . ?
C8 H25A 0.99 . ?
C8 H25B 0.99 . ?
C26 C31 1.391(12) . ?
C26 C27 1.394(11) . ?
C26 P1 1.817(8) . ?
C27 C28 1.374(12) . ?
C27 H27 0.95 . ?
C28 C29 1.381(14) . ?
C28 H28 0.95 . ?
C29 C30 1.359(14) . ?
C29 H29 0.95 . ?
C30 C31 1.379(13) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C7 P1 1.831(7) . ?
C7 H32A 0.99 . ?
C7 H32B 0.99 . ?
C33 C38 1.370(12) . ?
C33 C34 1.374(12) . ?
C33 P1 1.807(8) . ?
C34 C35 1.402(13) . ?
C34 H34 0.95 . ?
C35 C36 1.378(14) . ?
C35 H35 0.95 . ?
C36 C37 1.365(14) . ?
C36 H36 0.95 . ?
C37 C38 1.376(12) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C1 S2 1.758(10) . ?
C2 C3 1.39 . ?
C2 H2 0.95 . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 F2 1.287(12) . ?
C5 C6 1.39 . ?
C6 H6 0.95 . ?
C1P C2P 1.39 . ?
C1P C6P 1.39 . ?
C1P S2P 1.79(2) . ?
C2P C3P 1.39 . ?
C2P H2P 0.95 . ?
C3P C4P 1.39 . ?
C3P H3P 0.95 . ?
C4P C5P 1.39 . ?
C4P H4P 0.95 . ?
C5P C6P 1.39 . ?
C5P F2P 1.40(2) . ?
C6P H6P 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 177.49(9) . . ?
P1 Au1 Au2 103.20(5) . . ?
S1 Au1 Au2 75.69(6) . . ?
P2 Au2 S2 172.8(3) . . ?
P2 Au2 S2P 175.1(5) . . ?
P2 Au2 Au1 104.72(5) . . ?
S2 Au2 Au1 78.13(19) . . ?
S2P Au2 Au1 70.5(4) . . ?
C12 C32 C25 119.2(10) . . ?
C12 C32 S1 124.0(8) . . ?
C25 C32 S1 116.7(8) . . ?
C9 C25 C32 120.0(10) . . ?
C9 C25 H8 120 . . ?
C32 C25 H8 120 . . ?
C10 C9 C25 121.4(10) . . ?
C10 C9 H9 119.3 . . ?
C25 C9 H9 119.3 . . ?
C9 C10 C11 117.5(11) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C10 C11 C12 124.0(11) . . ?
C10 C11 F1 120.4(11) . . ?
C12 C11 F1 115.6(11) . . ?
C32 C12 C11 117.8(10) . . ?
C32 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C18 119.0(8) . . ?
C14 C13 P2 121.3(7) . . ?
C18 C13 P2 119.7(7) . . ?
C15 C14 C13 120.6(9) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.8(9) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.0(9) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C13 119.7(9) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 118.5(8) . . ?
C24 C19 P2 123.6(6) . . ?
C20 C19 P2 117.9(7) . . ?
C19 C20 C21 121.1(8) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.9(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.2(9) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 120.6(9) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C7 C8 P2 109.3(6) 4_565 . ?
C7 C8 H25A 109.8 4_565 . ?
P2 C8 H25A 109.8 . . ?
C7 C8 H25B 109.8 4_565 . ?
P2 C8 H25B 109.8 . . ?
H25A C8 H25B 108.3 . . ?
C31 C26 C27 118.2(8) . . ?
C31 C26 P1 123.9(6) . . ?
C27 C26 P1 117.8(6) . . ?
C28 C27 C26 120.7(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.8(9) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.9(10) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 120.3(9) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C8 C7 P1 111.5(6) 4_666 . ?
C8 C7 H32A 109.3 4_666 . ?
P1 C7 H32A 109.3 . . ?
C8 C7 H32B 109.3 4_666 . ?
P1 C7 H32B 109.3 . . ?
H32A C7 H32B 108 . . ?
C38 C33 C34 119.2(8) . . ?
C38 C33 P1 120.5(7) . . ?
C34 C33 P1 120.3(7) . . ?
C33 C34 C35 119.9(9) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C36 C35 C34 120.0(10) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C37 C36 C35 119.2(9) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 120.8(9) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C33 P1 C26 103.5(4) . . ?
C33 P1 C7 104.8(4) . . ?
C26 P1 C7 104.8(4) . . ?
C33 P1 Au1 116.0(3) . . ?
C26 P1 Au1 116.1(2) . . ?
C7 P1 Au1 110.4(3) . . ?
C13 P2 C19 103.7(4) . . ?
C13 P2 C8 104.3(4) . . ?
C19 P2 C8 106.6(4) . . ?
C13 P2 Au2 116.9(3) . . ?
C19 P2 Au2 115.4(3) . . ?
C8 P2 Au2 109.1(3) . . ?
C32 S1 Au1 108.1(3) . . ?
C2 C1 C6 120 . . ?
C2 C1 S2 123.7(7) . . ?
C6 C1 S2 116.3(7) . . ?
C1 C2 C3 120 . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C4 C3 C2 120 . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
F2 C5 C6 122.8(8) . . ?
F2 C5 C4 117.2(8) . . ?
C6 C5 C4 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
C1 S2 Au2 111.4(5) . . ?
C2P C1P C6P 120 . . ?
C2P C1P S2P 113.1(14) . . ?
C6P C1P S2P 126.9(14) . . ?
C1P C2P C3P 120 . . ?
C1P C2P H2P 120 . . ?
C3P C2P H2P 120 . . ?
C4P C3P C2P 120 . . ?
C4P C3P H3P 120 . . ?
C2P C3P H3P 120 . . ?
C3P C4P C5P 120 . . ?
C3P C4P H4P 120 . . ?
C5P C4P H4P 120 . . ?
C4P C5P C6P 120 . . ?
C4P C5P F2P 124.9(15) . . ?
C6P C5P F2P 114.7(15) . . ?
C5P C6P C1P 120 . . ?
C5P C6P H6P 120 . . ?
C1P C6P H6P 120 . . ?
C1P S2P Au2 105.0(11) . . ?

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
C12 C32 C25 C9 1.1(14) . . . . ?
S1 C32 C25 C9 -177.1(8) . . . . ?
C32 C25 C9 C10 0.5(16) . . . . ?
C25 C9 C10 C11 -0.6(16) . . . . ?
C9 C10 C11 C12 -1.0(18) . . . . ?
C9 C10 C11 F1 178.9(10) . . . . ?
C25 C32 C12 C11 -2.6(14) . . . . ?
S1 C32 C12 C11 175.5(8) . . . . ?
C10 C11 C12 C32 2.6(17) . . . . ?
F1 C11 C12 C32 -177.3(9) . . . . ?
C18 C13 C14 C15 -1.0(13) . . . . ?
P2 C13 C14 C15 179.3(7) . . . . ?
C13 C14 C15 C16 0.6(14) . . . . ?
C14 C15 C16 C17 -0.7(15) . . . . ?
C15 C16 C17 C18 1.1(14) . . . . ?
C16 C17 C18 C13 -1.5(13) . . . . ?
C14 C13 C18 C17 1.4(12) . . . . ?
P2 C13 C18 C17 -178.8(6) . . . . ?
C24 C19 C20 C21 1.4(12) . . . . ?
P2 C19 C20 C21 178.6(6) . . . . ?
C19 C20 C21 C22 -1.8(13) . . . . ?
C20 C21 C22 C23 0.8(15) . . . . ?
C21 C22 C23 C24 0.6(16) . . . . ?
C20 C19 C24 C23 0.0(14) . . . . ?
P2 C19 C24 C23 -177.0(8) . . . . ?
C22 C23 C24 C19 -1.0(15) . . . . ?
C31 C26 C27 C28 0.5(12) . . . . ?
P1 C26 C27 C28 -179.3(7) . . . . ?
C26 C27 C28 C29 -0.4(13) . . . . ?
C27 C28 C29 C30 -0.7(15) . . . . ?
C28 C29 C30 C31 1.8(16) . . . . ?
C29 C30 C31 C26 -1.7(15) . . . . ?
C27 C26 C31 C30 0.6(13) . . . . ?
P1 C26 C31 C30 -179.7(7) . . . . ?
C38 C33 C34 C35 0.4(13) . . . . ?
P1 C33 C34 C35 -178.9(7) . . . . ?
C33 C34 C35 C36 -1.7(15) . . . . ?
C34 C35 C36 C37 1.6(15) . . . . ?
C35 C36 C37 C38 -0.2(15) . . . . ?
C34 C33 C38 C37 1.0(12) . . . . ?
P1 C33 C38 C37 -179.7(7) . . . . ?
C36 C37 C38 C33 -1.1(14) . . . . ?
C38 C33 P1 C26 -49.5(7) . . . . ?
C34 C33 P1 C26 129.7(7) . . . . ?
C38 C33 P1 C7 60.1(7) . . . . ?
C34 C33 P1 C7 -120.7(7) . . . . ?
C38 C33 P1 Au1 -177.9(5) . . . . ?
C34 C33 P1 Au1 1.4(8) . . . . ?
C31 C26 P1 C33 109.5(7) . . . . ?
C27 C26 P1 C33 -70.8(7) . . . . ?
C31 C26 P1 C7 -0.1(8) . . . . ?
C27 C26 P1 C7 179.6(6) . . . . ?
C31 C26 P1 Au1 -122.2(7) . . . . ?
C27 C26 P1 Au1 57.5(7) . . . . ?
C8 C7 P1 C33 71.2(6) 4_666 . . . ?
C8 C7 P1 C26 179.9(6) 4_666 . . . ?
C8 C7 P1 Au1 -54.4(6) 4_666 . . . ?
C14 C13 P2 C19 131.2(7) . . . . ?
C18 C13 P2 C19 -48.5(7) . . . . ?
C14 C13 P2 C8 -117.4(7) . . . . ?
C18 C13 P2 C8 62.9(7) . . . . ?
C14 C13 P2 Au2 3.0(8) . . . . ?
C18 C13 P2 Au2 -176.7(5) . . . . ?
C24 C19 P2 C13 104.4(8) . . . . ?
C20 C19 P2 C13 -72.6(7) . . . . ?
C24 C19 P2 C8 -5.3(8) . . . . ?
C20 C19 P2 C8 177.7(6) . . . . ?
C24 C19 P2 Au2 -126.5(7) . . . . ?
C20 C19 P2 Au2 56.5(7) . . . . ?
C7 C8 P2 C13 71.6(6) 4_565 . . . ?
C7 C8 P2 C19 -179.0(5) 4_565 . . . ?
C7 C8 P2 Au2 -53.9(6) 4_565 . . . ?
C12 C32 S1 Au1 22.3(9) . . . . ?
C25 C32 S1 Au1 -159.6(6) . . . . ?
C6 C1 C2 C3 0 . . . . ?
S2 C1 C2 C3 179.0(13) . . . . ?
C1 C2 C3 C4 0 . . . . ?
C2 C3 C4 C5 0 . . . . ?
C3 C4 C5 F2 -178.6(11) . . . . ?
C3 C4 C5 C6 0 . . . . ?
F2 C5 C6 C1 178.5(12) . . . . ?
C4 C5 C6 C1 0 . . . . ?
C2 C1 C6 C5 0 . . . . ?
S2 C1 C6 C5 -179.0(12) . . . . ?
C2 C1 S2 Au2 12.8(12) . . . . ?
C6 C1 S2 Au2 -168.2(6) . . . . ?
C6P C1P C2P C3P 0 . . . . ?
S2P C1P C2P C3P -178(2) . . . . ?
C1P C2P C3P C4P 0 . . . . ?
C2P C3P C4P C5P 0 . . . . ?
C3P C4P C5P C6P 0 . . . . ?
C3P C4P C5P F2P 172(2) . . . . ?
C4P C5P C6P C1P 0 . . . . ?
F2P C5P C6P C1P -173.0(19) . . . . ?
C2P C1P C6P C5P 0 . . . . ?
S2P C1P C6P C5P 178(2) . . . . ?
C2P C1P S2P Au2 -161.7(11) . . . . ?
C6P C1P S2P Au2 20(2) . . . . ?
####################################################################### 
# 
# 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_5-gmauef3c
_database_code_depnum_ccdc_archive 'CCDC 1584422'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;

_audit_creation_date             2017-08-31T18:03:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C80 H64 Au4 F12 P4 S4'
_chemical_formula_sum            'C80 H64 Au4 F12 P4 S4'
_chemical_formula_weight         2293.29

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5426(5)
_cell_length_b                   12.7737(4)
_cell_length_c                   13.3107(5)
_cell_angle_alpha                84.665(3)
_cell_angle_beta                 67.650(4)
_cell_angle_gamma                74.963(3)
_cell_volume                     1904.80(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8792
_cell_measurement_theta_min      3.5292
_cell_measurement_theta_max      29.4749

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             1092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 17 0.1205
0 -2 -17 0.1205
-17 -3 -2 0.2168
17 3 2 0.2168
-1 -17 2 0.0862
1 17 -2 0.0862
-14 -14 -5 0.1785
14 14 5 0.1785


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

_exptl_absorpt_coefficient_mu    7.945
_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  0.099
_exptl_absorpt_correction_T_max  0.305
_shelx_estimated_absorpt_T_min   0.102
_shelx_estimated_absorpt_T_max   0.345

#----------------------------------------------------------------------------#
#                   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      -0.0303482
_diffrn_orient_matrix_ub_12      0.0213634
_diffrn_orient_matrix_ub_13      0.0535341
_diffrn_orient_matrix_ub_21      -0.0032037
_diffrn_orient_matrix_ub_22      0.0533696
_diffrn_orient_matrix_ub_23      -0.0209525
_diffrn_orient_matrix_ub_31      -0.0551604
_diffrn_orient_matrix_ub_32      0.0011365
_diffrn_orient_matrix_ub_33      -0.003849
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_number            25313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         29.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.864
_reflns_Friedel_coverage         0
_reflns_number_total             9157
_reflns_number_gt                7196
_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-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (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)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.634
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.205

#----------------------------------------------------------------------------#
#                   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 0.0850(5) 0.7257(5) 0.7478(5) 0.0302(14) Uani 1 1 d . . . . .
C2 C 0.1162(6) 0.7434(5) 0.8343(5) 0.0367(15) Uani 1 1 d . . . . .
C3 C 0.0373(6) 0.8261(7) 0.9197(5) 0.0464(18) Uani 1 1 d . . . . .
C4 C 0.2247(7) 0.6842(7) 0.8385(7) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.243664 0.693963 0.89915 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3039(7) 0.6136(6) 0.7595(7) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.37704 0.574479 0.764883 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2776(6) 0.5984(5) 0.6697(7) 0.0460(18) Uani 1 1 d . . . . .
H6 H 0.333325 0.550535 0.612537 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0881(5) 0.9035(4) 0.3138(5) 0.0238(12) Uani 1 1 d . . . . .
H8A H 0.097162 0.902807 0.236665 0.029 Uiso 1 1 calc R U . . .
H8B H 0.067414 0.979949 0.336936 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2054(4) 0.8442(4) 0.3251(5) 0.0230(12) Uani 1 1 d . . . . .
H28A H 0.226419 0.768128 0.300643 0.028 Uiso 1 1 calc R U . . .
H28B H 0.195232 0.843258 0.402649 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0068(5) 0.7156(5) 0.3245(5) 0.0257(12) Uani 1 1 d . . . . .
C10 C 0.0087(6) 0.6164(5) 0.3754(5) 0.0348(15) Uani 1 1 d . . . . .
H10 H 0.00676 0.61279 0.447628 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0271(6) 0.5218(5) 0.3204(6) 0.0425(17) Uani 1 1 d . . . . .
H11 H 0.038592 0.453589 0.354916 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0287(6) 0.5270(6) 0.2180(6) 0.0413(17) Uani 1 1 d . . . . .
H12 H 0.040792 0.462191 0.181149 0.05 Uiso 1 1 calc R U . . .
C13 C 0.0130(6) 0.6256(6) 0.1661(6) 0.0437(17) Uani 1 1 d . . . . .
H13 H 0.014652 0.62829 0.093998 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0051(6) 0.7205(5) 0.2195(5) 0.0379(15) Uani 1 1 d . . . . .
H14 H -0.016307 0.788388 0.184334 0.045 Uiso 1 1 calc R U . . .
C15 C -0.1670(5) 0.9285(4) 0.3859(4) 0.0223(12) Uani 1 1 d . . . . .
C16 C -0.2560(5) 0.8841(5) 0.3857(5) 0.0324(14) Uani 1 1 d . . . . .
H16 H -0.245129 0.807623 0.386787 0.039 Uiso 1 1 calc R U . . .
C17 C -0.3614(5) 0.9514(5) 0.3838(5) 0.0363(15) Uani 1 1 d . . . . .
H17 H -0.421986 0.920709 0.381864 0.044 Uiso 1 1 calc R U . . .
C18 C -0.3792(5) 1.0624(5) 0.3848(5) 0.0353(15) Uani 1 1 d . . . . .
H18 H -0.452321 1.108263 0.38525 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2904(5) 1.1063(5) 0.3851(5) 0.0339(14) Uani 1 1 d . . . . .
H19 H -0.302158 1.182811 0.385034 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1838(5) 1.0404(5) 0.3855(5) 0.0323(14) Uani 1 1 d . . . . .
H20 H -0.122609 1.071377 0.385429 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3205(5) 1.3338(5) 0.2582(5) 0.0285(13) Uani 1 1 d . . . . .
C22 C 0.3296(6) 1.4383(5) 0.2745(5) 0.0394(16) Uani 1 1 d . . . . .
C23 C 0.3228(7) 1.4722(6) 0.3809(7) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.3411(7) 1.5143(6) 0.1913(7) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.348738 1.583853 0.202945 0.07 Uiso 1 1 calc R U . . .
C25 C 0.3415(7) 1.4901(6) 0.0928(6) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.351991 1.541656 0.035843 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3266(6) 1.3902(6) 0.0771(6) 0.0466(18) Uani 1 1 d . . . . .
H26 H 0.322181 1.374351 0.010671 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3182(6) 1.3132(5) 0.1587(5) 0.0384(16) Uani 1 1 d . . . . .
H27 H 0.310629 1.243989 0.14588 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1689(6) 0.6544(5) 0.6655(6) 0.0389(16) Uani 1 1 d . . . . .
H7 H 0.150865 0.643845 0.604581 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3402(5) 0.8967(5) 0.1063(5) 0.0261(13) Uani 1 1 d . . . . .
C30 C 0.3907(6) 0.7965(5) 0.0526(6) 0.0381(15) Uani 1 1 d . . . . .
H30 H 0.420646 0.734368 0.087855 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3965(6) 0.7889(7) -0.0516(6) 0.0501(19) Uani 1 1 d . . . . .
H31 H 0.43171 0.721476 -0.089183 0.06 Uiso 1 1 calc R U . . .
C32 C 0.3512(7) 0.8792(7) -0.1020(6) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.356616 0.873522 -0.174494 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2981(7) 0.9774(7) -0.0482(6) 0.054(2) Uani 1 1 d . . . . .
H33 H 0.265208 1.038369 -0.082983 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2928(6) 0.9874(6) 0.0565(6) 0.0425(17) Uani 1 1 d . . . . .
H34 H 0.257386 1.055087 0.093608 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4595(5) 0.8147(4) 0.2561(5) 0.0271(13) Uani 1 1 d . . . . .
C36 C 0.4558(6) 0.7574(5) 0.3500(6) 0.0401(16) Uani 1 1 d . . . . .
H36 H 0.381915 0.763472 0.409033 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5579(6) 0.6913(5) 0.3594(7) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.553538 0.650749 0.423787 0.06 Uiso 1 1 calc R U . . .
C38 C 0.6647(6) 0.6844(5) 0.2765(7) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.734763 0.639258 0.28354 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6718(6) 0.7419(6) 0.1830(7) 0.0497(19) Uani 1 1 d . . . . .
H39 H 0.746813 0.736948 0.125711 0.06 Uiso 1 1 calc R U . . .
C40 C 0.5687(5) 0.8083(5) 0.1716(6) 0.0409(16) Uani 1 1 d . . . . .
H40 H 0.57343 0.848489 0.106937 0.049 Uiso 1 1 calc R U . . .
Au1 Au -0.04500(2) 0.81037(2) 0.57011(2) 0.02330(7) Uani 1 1 d . . . . .
Au2 Au 0.31095(2) 1.07537(2) 0.29920(2) 0.02421(7) Uani 1 1 d . . . . .
F1 F 0.0113(4) 0.9260(3) 0.8805(3) 0.0567(11) Uani 1 1 d . . . . .
F2 F -0.0687(4) 0.8038(4) 0.9798(3) 0.0614(12) Uani 1 1 d . . . . .
F3 F 0.0856(4) 0.8348(4) 0.9922(3) 0.0725(14) Uani 1 1 d . . . . .
F4 F 0.2286(4) 1.4582(3) 0.4655(3) 0.0605(12) Uani 1 1 d . . . . .
F5 F 0.3207(6) 1.5773(4) 0.3833(5) 0.0937(19) Uani 1 1 d . . . . .
F6 F 0.4176(4) 1.4178(4) 0.4056(4) 0.0690(13) Uani 1 1 d . . . . .
P1 P -0.03225(12) 0.83942(11) 0.39672(12) 0.0221(3) Uani 1 1 d . . . . .
P2 P 0.32696(12) 0.90755(11) 0.24599(12) 0.0224(3) Uani 1 1 d . . . . .
S1 S -0.05736(14) 0.78714(13) 0.74737(13) 0.0326(3) Uani 1 1 d . . . . .
S2 S 0.31371(14) 1.23624(12) 0.36222(13) 0.0308(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 C28 1.397(9) . ?
C1 C2 1.402(8) . ?
C1 S1 1.756(6) . ?
C2 C4 1.394(9) . ?
C2 C3 1.488(10) . ?
C3 F1 1.341(8) . ?
C3 F3 1.345(7) . ?
C3 F2 1.353(8) . ?
C4 C5 1.351(11) . ?
C4 H4 0.95 . ?
C5 C6 1.396(11) . ?
C5 H5 0.95 . ?
C6 C28 1.385(8) . ?
C6 H6 0.95 . ?
C7 C8 1.526(7) . ?
C7 P1 1.836(5) . ?
C7 H8A 0.99 . ?
C7 H8B 0.99 . ?
C8 P2 1.831(5) . ?
C8 H28A 0.99 . ?
C8 H28B 0.99 . ?
C9 C10 1.384(8) . ?
C9 C14 1.386(9) . ?
C9 P1 1.820(6) . ?
C10 C11 1.392(9) . ?
C10 H10 0.95 . ?
C11 C12 1.351(10) . ?
C11 H11 0.95 . ?
C12 C13 1.384(9) . ?
C12 H12 0.95 . ?
C13 C14 1.385(9) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C16 1.378(8) . ?
C15 C20 1.390(8) . ?
C15 P1 1.824(5) . ?
C16 C17 1.385(8) . ?
C16 H16 0.95 . ?
C17 C18 1.378(9) . ?
C17 H17 0.95 . ?
C18 C19 1.372(8) . ?
C18 H18 0.95 . ?
C19 C20 1.385(8) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C27 1.387(9) . ?
C21 C22 1.412(8) . ?
C21 S2 1.766(6) . ?
C22 C24 1.394(9) . ?
C22 C23 1.485(10) . ?
C23 F4 1.325(8) . ?
C23 F5 1.339(8) . ?
C23 F6 1.352(9) . ?
C24 C25 1.373(11) . ?
C24 H24 0.95 . ?
C25 C26 1.382(10) . ?
C25 H25 0.95 . ?
C26 C27 1.388(9) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H7 0.95 . ?
C29 C34 1.391(8) . ?
C29 C30 1.398(9) . ?
C29 P2 1.818(6) . ?
C30 C31 1.372(10) . ?
C30 H30 0.95 . ?
C31 C32 1.381(11) . ?
C31 H31 0.95 . ?
C32 C33 1.379(11) . ?
C32 H32 0.95 . ?
C33 C34 1.385(10) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.379(8) . ?
C35 C40 1.391(8) . ?
C35 P2 1.818(6) . ?
C36 C37 1.382(9) . ?
C36 H36 0.95 . ?
C37 C38 1.361(10) . ?
C37 H37 0.95 . ?
C38 C39 1.370(10) . ?
C38 H38 0.95 . ?
C39 C40 1.404(9) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
Au1 P1 2.2541(14) . ?
Au1 S1 2.3009(15) . ?
Au1 Au2 3.1331(3) 2_576 ?
Au2 P2 2.2557(15) . ?
Au2 S2 2.3037(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
C28 C1 C2 117.6(6) . . ?
C28 C1 S1 121.7(5) . . ?
C2 C1 S1 120.6(5) . . ?
C4 C2 C1 119.3(7) . . ?
C4 C2 C3 119.5(6) . . ?
C1 C2 C3 121.2(6) . . ?
F1 C3 F3 106.0(6) . . ?
F1 C3 F2 105.7(6) . . ?
F3 C3 F2 104.9(5) . . ?
F1 C3 C2 113.6(5) . . ?
F3 C3 C2 112.2(6) . . ?
F2 C3 C2 113.6(6) . . ?
C5 C4 C2 122.3(7) . . ?
C5 C4 H4 118.9 . . ?
C2 C4 H4 118.9 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C28 C6 C5 118.9(7) . . ?
C28 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 P1 111.1(3) . . ?
C8 C7 H8A 109.4 . . ?
P1 C7 H8A 109.4 . . ?
C8 C7 H8B 109.4 . . ?
P1 C7 H8B 109.4 . . ?
H8A C7 H8B 108 . . ?
C7 C8 P2 112.4(3) . . ?
C7 C8 H28A 109.1 . . ?
P2 C8 H28A 109.1 . . ?
C7 C8 H28B 109.1 . . ?
P2 C8 H28B 109.1 . . ?
H28A C8 H28B 107.9 . . ?
C10 C9 C14 119.8(6) . . ?
C10 C9 P1 119.9(5) . . ?
C14 C9 P1 120.3(4) . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C13 C14 C9 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C16 C15 C20 119.9(5) . . ?
C16 C15 P1 119.4(4) . . ?
C20 C15 P1 120.6(4) . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C27 C21 C22 117.0(6) . . ?
C27 C21 S2 123.2(5) . . ?
C22 C21 S2 119.7(5) . . ?
C24 C22 C21 120.4(7) . . ?
C24 C22 C23 117.9(6) . . ?
C21 C22 C23 121.6(6) . . ?
F4 C23 F5 105.3(7) . . ?
F4 C23 F6 105.2(6) . . ?
F5 C23 F6 105.6(6) . . ?
F4 C23 C22 115.1(6) . . ?
F5 C23 C22 112.4(6) . . ?
F6 C23 C22 112.3(7) . . ?
C25 C24 C22 120.9(7) . . ?
C25 C24 H24 119.6 . . ?
C22 C24 H24 119.6 . . ?
C24 C25 C26 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C21 C27 C26 122.2(6) . . ?
C21 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C6 C28 C1 122.2(7) . . ?
C6 C28 H7 118.9 . . ?
C1 C28 H7 118.9 . . ?
C34 C29 C30 120.7(6) . . ?
C34 C29 P2 119.1(5) . . ?
C30 C29 P2 120.0(5) . . ?
C31 C30 C29 119.3(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.1(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.1(7) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C33 C34 C29 118.9(7) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
C36 C35 C40 119.0(6) . . ?
C36 C35 P2 121.2(5) . . ?
C40 C35 P2 119.6(4) . . ?
C35 C36 C37 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.3(7) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
P1 Au1 S1 177.88(5) . . ?
P1 Au1 Au2 102.16(4) . 2_576 ?
S1 Au1 Au2 77.48(4) . 2_576 ?
P2 Au2 S2 172.52(5) . . ?
P2 Au2 Au1 110.81(4) . 2_576 ?
S2 Au2 Au1 74.06(4) . 2_576 ?
C9 P1 C15 105.6(3) . . ?
C9 P1 C7 105.6(3) . . ?
C15 P1 C7 105.2(2) . . ?
C9 P1 Au1 113.17(19) . . ?
C15 P1 Au1 112.81(18) . . ?
C7 P1 Au1 113.73(19) . . ?
C35 P2 C29 105.5(3) . . ?
C35 P2 C8 104.8(2) . . ?
C29 P2 C8 104.0(3) . . ?
C35 P2 Au2 110.10(19) . . ?
C29 P2 Au2 115.13(19) . . ?
C8 P2 Au2 116.21(19) . . ?
C1 S1 Au1 108.7(2) . . ?
C21 S2 Au2 108.6(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
C28 C1 C2 C4 -4.4(9) . . . . ?
S1 C1 C2 C4 172.8(5) . . . . ?
C28 C1 C2 C3 173.9(6) . . . . ?
S1 C1 C2 C3 -8.8(8) . . . . ?
C4 C2 C3 F1 121.9(6) . . . . ?
C1 C2 C3 F1 -56.5(8) . . . . ?
C4 C2 C3 F3 1.6(9) . . . . ?
C1 C2 C3 F3 -176.7(6) . . . . ?
C4 C2 C3 F2 -117.2(7) . . . . ?
C1 C2 C3 F2 64.5(8) . . . . ?
C1 C2 C4 C5 3.1(10) . . . . ?
C3 C2 C4 C5 -175.2(7) . . . . ?
C2 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 C28 -1.8(11) . . . . ?
P1 C7 C8 P2 -178.7(3) . . . . ?
C14 C9 C10 C11 0.7(9) . . . . ?
P1 C9 C10 C11 179.4(5) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
C10 C11 C12 C13 0.4(11) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C12 C13 C14 C9 0.3(10) . . . . ?
C10 C9 C14 C13 -0.5(9) . . . . ?
P1 C9 C14 C13 -179.3(5) . . . . ?
C20 C15 C16 C17 0.7(9) . . . . ?
P1 C15 C16 C17 176.3(5) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C17 C18 C19 C20 -0.6(10) . . . . ?
C18 C19 C20 C15 -0.2(10) . . . . ?
C16 C15 C20 C19 0.2(9) . . . . ?
P1 C15 C20 C19 -175.4(5) . . . . ?
C27 C21 C22 C24 -2.8(10) . . . . ?
S2 C21 C22 C24 176.7(6) . . . . ?
C27 C21 C22 C23 174.9(7) . . . . ?
S2 C21 C22 C23 -5.6(9) . . . . ?
C24 C22 C23 F4 125.0(7) . . . . ?
C21 C22 C23 F4 -52.7(10) . . . . ?
C24 C22 C23 F5 4.4(10) . . . . ?
C21 C22 C23 F5 -173.4(6) . . . . ?
C24 C22 C23 F6 -114.5(7) . . . . ?
C21 C22 C23 F6 67.7(8) . . . . ?
C21 C22 C24 C25 1.3(11) . . . . ?
C23 C22 C24 C25 -176.5(7) . . . . ?
C22 C24 C25 C26 2.0(12) . . . . ?
C24 C25 C26 C27 -3.7(11) . . . . ?
C22 C21 C27 C26 1.2(10) . . . . ?
S2 C21 C27 C26 -178.3(5) . . . . ?
C25 C26 C27 C21 2.1(11) . . . . ?
C5 C6 C28 C1 0.2(10) . . . . ?
C2 C1 C28 C6 2.9(9) . . . . ?
S1 C1 C28 C6 -174.4(5) . . . . ?
C34 C29 C30 C31 2.0(9) . . . . ?
P2 C29 C30 C31 177.9(5) . . . . ?
C29 C30 C31 C32 -1.0(10) . . . . ?
C30 C31 C32 C33 -1.0(11) . . . . ?
C31 C32 C33 C34 1.9(11) . . . . ?
C32 C33 C34 C29 -0.9(10) . . . . ?
C30 C29 C34 C33 -1.0(9) . . . . ?
P2 C29 C34 C33 -177.0(5) . . . . ?
C40 C35 C36 C37 -2.4(10) . . . . ?
P2 C35 C36 C37 -176.5(5) . . . . ?
C35 C36 C37 C38 1.9(11) . . . . ?
C36 C37 C38 C39 -0.5(11) . . . . ?
C37 C38 C39 C40 -0.4(11) . . . . ?
C36 C35 C40 C39 1.5(10) . . . . ?
P2 C35 C40 C39 175.7(5) . . . . ?
C38 C39 C40 C35 -0.2(11) . . . . ?
C10 C9 P1 C15 -127.1(5) . . . . ?
C14 C9 P1 C15 51.6(5) . . . . ?
C10 C9 P1 C7 121.8(5) . . . . ?
C14 C9 P1 C7 -59.5(5) . . . . ?
C10 C9 P1 Au1 -3.3(5) . . . . ?
C14 C9 P1 Au1 175.5(4) . . . . ?
C16 C15 P1 C9 34.1(5) . . . . ?
C20 C15 P1 C9 -150.3(5) . . . . ?
C16 C15 P1 C7 145.6(5) . . . . ?
C20 C15 P1 C7 -38.9(5) . . . . ?
C16 C15 P1 Au1 -90.0(5) . . . . ?
C20 C15 P1 Au1 85.6(5) . . . . ?
C8 C7 P1 C9 -74.8(5) . . . . ?
C8 C7 P1 C15 173.7(4) . . . . ?
C8 C7 P1 Au1 49.8(5) . . . . ?
C36 C35 P2 C29 -144.8(5) . . . . ?
C40 C35 P2 C29 41.0(6) . . . . ?
C36 C35 P2 C8 -35.3(6) . . . . ?
C40 C35 P2 C8 150.6(5) . . . . ?
C36 C35 P2 Au2 90.4(5) . . . . ?
C40 C35 P2 Au2 -83.8(5) . . . . ?
C34 C29 P2 C35 -147.8(5) . . . . ?
C30 C29 P2 C35 36.2(5) . . . . ?
C34 C29 P2 C8 102.1(5) . . . . ?
C30 C29 P2 C8 -73.9(5) . . . . ?
C34 C29 P2 Au2 -26.2(5) . . . . ?
C30 C29 P2 Au2 157.8(4) . . . . ?
C7 C8 P2 C35 -172.4(4) . . . . ?
C7 C8 P2 C29 -61.8(5) . . . . ?
C7 C8 P2 Au2 65.8(5) . . . . ?
C28 C1 S1 Au1 -30.8(5) . . . . ?
C2 C1 S1 Au1 152.0(4) . . . . ?
C27 C21 S2 Au2 2.9(6) . . . . ?
C22 C21 S2 Au2 -176.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 F3 0.95 2.48 3.163(8) 128.7 1_554
C34 H34 S1 0.95 2.99 3.867(8) 153.3 2_576
