# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_khc8
_database_code_depnum_ccdc_archive 'CCDC 1532195'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T17:56:48-00:00
_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         'C26 H31 Au F P S'
_chemical_formula_sum            'C26 H31 Au F P S'
_chemical_formula_weight         622.5

#----------------------------------------------------------------------------#
#                   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                   11.0004(6)
_cell_length_b                   14.5902(6)
_cell_length_c                   16.9126(8)
_cell_angle_alpha                108.771(4)
_cell_angle_beta                 104.898(4)
_cell_angle_gamma                91.213(4)
_cell_volume                     2467.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    11388
_cell_measurement_theta_min      3.4278
_cell_measurement_theta_max      29.4958

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -9 -17 0.147
-2 9 17 0.147
7 -18 9 0.2678
-7 18 -9 0.2678
-15 -5 8 0.1023
9 15 -17 0.1005
0 -18 18 0.2168
13 -8 6 0.2194


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

_exptl_absorpt_coefficient_mu    6.129
_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  0.168
_exptl_absorpt_correction_T_max  0.319
_shelx_estimated_absorpt_T_min   0.15
_shelx_estimated_absorpt_T_max   0.261

#----------------------------------------------------------------------------#
#                   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      0.0543402
_diffrn_orient_matrix_ub_12      0.0115568
_diffrn_orient_matrix_ub_13      -0.0117127
_diffrn_orient_matrix_ub_21      0.0168453
_diffrn_orient_matrix_ub_22      0.0427045
_diffrn_orient_matrix_ub_23      0.0373426
_diffrn_orient_matrix_ub_31      0.0356848
_diffrn_orient_matrix_ub_32      -0.0267131
_diffrn_orient_matrix_ub_33      0.024408
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_number            32793
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         29.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.866
_reflns_Friedel_coverage         0
_reflns_number_total             11912
_reflns_number_gt                9799
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11912
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.163

#----------------------------------------------------------------------------#
#                   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
AU2 Au 0.75665(2) 0.83082(2) 0.35629(2) 0.01771(5) Uani 1 1 d . . . . .
S2 S 0.66148(10) 0.81449(8) 0.45809(7) 0.0242(2) Uani 1 1 d . . . . .
P2 P 0.86027(9) 0.84092(8) 0.25817(7) 0.0176(2) Uani 1 1 d . . . . .
F2 F 1.0940(3) 0.7158(2) 0.5831(2) 0.0564(9) Uani 1 1 d . . . . .
C50 C 1.0263(5) 0.9834(4) 0.3868(3) 0.0403(13) Uani 1 1 d . . . . .
H50A H 0.986293 1.026782 0.356516 0.061 Uiso 1 1 calc R U . . .
H50B H 1.112666 1.012151 0.421395 0.061 Uiso 1 1 calc R U . . .
H50C H 0.977189 0.974619 0.425135 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6508(4) 0.9981(3) 0.2887(3) 0.0185(9) Uani 1 1 d . . . . .
C33 C 0.8127(4) 0.9308(3) 0.2045(3) 0.0186(9) Uani 1 1 d . . . . .
C34 C 0.7285(4) 0.9991(3) 0.2292(2) 0.0180(8) Uani 1 1 d . . . . .
C36 C 0.5527(4) 0.9234(3) 0.2648(3) 0.0206(9) Uani 1 1 d . . . . .
H36 H 0.541981 0.869196 0.213108 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8590(5) 0.8118(4) 0.6935(3) 0.0413(13) Uani 1 1 d . . . . .
H31 H 0.846519 0.830569 0.749876 0.05 Uiso 1 1 calc R U . . .
C46 C 0.6934(5) 0.7057(4) 0.1195(4) 0.0545(18) Uani 1 1 d . . . . .
H46A H 0.640856 0.71803 0.159874 0.082 Uiso 1 1 calc R U . . .
H46B H 0.669652 0.639241 0.077856 0.082 Uiso 1 1 calc R U . . .
H46C H 0.68021 0.752283 0.088122 0.082 Uiso 1 1 calc R U . . .
C39 C 0.5821(4) 1.0794(4) 0.4153(3) 0.0306(11) Uani 1 1 d . . . . .
H39 H 0.592369 1.13306 0.467344 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9707(5) 0.7746(4) 0.6800(3) 0.0430(14) Uani 1 1 d . . . . .
H30 H 1.035045 0.766709 0.726215 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4712(4) 0.9276(3) 0.3156(3) 0.0243(10) Uani 1 1 d . . . . .
H37 H 0.404731 0.876621 0.298554 0.029 Uiso 1 1 calc R U . . .
C51 C 1.1178(5) 0.9023(5) 0.2680(4) 0.0549(17) Uani 1 1 d . . . . .
H51A H 1.121665 0.840464 0.223651 0.082 Uiso 1 1 calc R U . . .
H51B H 1.202975 0.92802 0.306909 0.082 Uiso 1 1 calc R U . . .
H51C H 1.084707 0.949164 0.239733 0.082 Uiso 1 1 calc R U . . .
C40 C 0.6641(4) 1.0768(3) 0.3650(3) 0.0260(10) Uani 1 1 d . . . . .
H40 H 0.729594 1.128654 0.382401 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7827(4) 0.7963(3) 0.5417(3) 0.0237(9) Uani 1 1 d . . . . .
C45 C 0.8331(4) 0.7177(3) 0.1705(3) 0.0256(10) Uani 1 1 d . . . . .
C38 C 0.4863(4) 1.0058(3) 0.3911(3) 0.0279(10) Uani 1 1 d . . . . .
H38 H 0.430435 1.008671 0.426103 0.034 Uiso 1 1 calc R U . . .
C52 C 1.0851(5) 0.8157(5) 0.3671(5) 0.070(2) Uani 1 1 d . . . . .
H52A H 1.030713 0.806167 0.402198 0.105 Uiso 1 1 calc R U . . .
H52B H 1.170357 0.842988 0.405043 0.105 Uiso 1 1 calc R U . . .
H52C H 1.089282 0.752907 0.324117 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7123(4) 1.0733(3) 0.1923(3) 0.0219(9) Uani 1 1 d . . . . .
H41 H 0.656937 1.120197 0.20921 0.026 Uiso 1 1 calc R U . . .
C28 C 0.8951(4) 0.7604(3) 0.5282(3) 0.0283(10) Uani 1 1 d . . . . .
H28 H 0.90981 0.743482 0.47255 0.034 Uiso 1 1 calc R U . . .
C44 C 0.8708(4) 0.9380(3) 0.1419(3) 0.0227(9) Uani 1 1 d . . . . .
H44 H 0.924595 0.890715 0.122894 0.027 Uiso 1 1 calc R U . . .
C42 C 0.7734(4) 1.0806(3) 0.1327(3) 0.0262(10) Uani 1 1 d . . . . .
H42 H 0.76154 1.132214 0.109723 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8522(6) 0.6410(3) 0.2146(3) 0.0438(14) Uani 1 1 d . . . . .
H47A H 0.941709 0.646161 0.246071 0.066 Uiso 1 1 calc R U . . .
H47B H 0.826287 0.575978 0.170565 0.066 Uiso 1 1 calc R U . . .
H47C H 0.80078 0.651423 0.255615 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8521(4) 1.0118(3) 0.1070(3) 0.0275(10) Uani 1 1 d . . . . .
H43 H 0.893684 1.015183 0.06511 0.033 Uiso 1 1 calc R U . . .
C49 C 1.0306(4) 0.8854(3) 0.3206(3) 0.0272(10) Uani 1 1 d . . . . .
C32 C 0.7663(5) 0.8211(3) 0.6242(3) 0.0322(11) Uani 1 1 d . . . . .
H32 H 0.689754 0.845037 0.633574 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9842(4) 0.7501(4) 0.5980(3) 0.0358(12) Uani 1 1 d . . . . .
C48 C 0.9133(5) 0.7004(4) 0.1076(3) 0.0428(13) Uani 1 1 d . . . . .
H48A H 0.892541 0.742988 0.072608 0.064 Uiso 1 1 calc R U . . .
H48B H 0.896101 0.632201 0.069173 0.064 Uiso 1 1 calc R U . . .
H48C H 1.003081 0.714821 0.140139 0.064 Uiso 1 1 calc R U . . .
AU1 Au 0.21821(2) 0.32761(2) 0.16685(2) 0.02162(5) Uani 1 1 d . . . . .
S1 S 0.08758(10) 0.18784(8) 0.07571(7) 0.0250(2) Uani 1 1 d . . . . .
P1 P 0.34445(10) 0.46815(8) 0.25460(7) 0.0227(2) Uani 1 1 d . . . . .
F1 F -0.2737(3) 0.4059(2) 0.0786(2) 0.0674(11) Uani 1 1 d . . . . .
C20 C 0.3946(6) 0.5046(4) 0.1171(3) 0.0502(15) Uani 1 1 d . . . . .
H20A H 0.486375 0.50919 0.141961 0.075 Uiso 1 1 calc R U . . .
H20B H 0.376991 0.537795 0.074028 0.075 Uiso 1 1 calc R U . . .
H20C H 0.35991 0.435922 0.088906 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6943(4) 0.3664(4) 0.2844(4) 0.0436(14) Uani 1 1 d . . . . .
H15 H 0.729159 0.307102 0.264477 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7744(5) 0.4483(4) 0.3379(4) 0.0486(15) Uani 1 1 d . . . . .
H16 H 0.863072 0.445133 0.35511 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3768(4) 0.0837(3) 0.0978(3) 0.0332(11) Uani 1 1 d . . . . .
H12 H 0.338142 0.019754 0.062271 0.04 Uiso 1 1 calc R U . . .
C24 C 0.3306(6) 0.4424(5) 0.4042(4) 0.0542(16) Uani 1 1 d . . . . .
H24A H 0.286179 0.378125 0.366457 0.081 Uiso 1 1 calc R U . . .
H24B H 0.305751 0.462272 0.458437 0.081 Uiso 1 1 calc R U . . .
H24C H 0.422168 0.439224 0.417361 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4392(4) 0.2105(3) 0.2365(3) 0.0288(10) Uani 1 1 d . . . . .
H10 H 0.443094 0.233096 0.296536 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5138(4) 0.4562(3) 0.2876(3) 0.0234(9) Uani 1 1 d . . . . .
C21 C 0.1935(5) 0.5552(5) 0.1473(4) 0.0622(19) Uani 1 1 d . . . . .
H21A H 0.15212 0.488428 0.116598 0.093 Uiso 1 1 calc R U . . .
H21B H 0.185602 0.590256 0.105849 0.093 Uiso 1 1 calc R U . . .
H21C H 0.153051 0.58849 0.192326 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3543(7) 0.6176(4) 0.4201(4) 0.0655(19) Uani 1 1 d . . . . .
H25A H 0.445685 0.617097 0.442538 0.098 Uiso 1 1 calc R U . . .
H25B H 0.316201 0.636093 0.468607 0.098 Uiso 1 1 calc R U . . .
H25C H 0.33905 0.664736 0.389405 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3834(4) 0.1172(3) 0.1850(3) 0.0323(11) Uani 1 1 d . . . . .
H11 H 0.349636 0.076272 0.209767 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1501(5) 0.5125(5) 0.3332(4) 0.0566(17) Uani 1 1 d . . . . .
H26A H 0.12321 0.558069 0.302036 0.085 Uiso 1 1 calc R U . . .
H26B H 0.12188 0.530472 0.386072 0.085 Uiso 1 1 calc R U . . .
H26C H 0.112705 0.446238 0.295757 0.085 Uiso 1 1 calc R U . . .
C1 C -0.0634(4) 0.2204(3) 0.0369(3) 0.0230(9) Uani 1 1 d . . . . .
C22 C 0.3956(8) 0.6559(4) 0.2386(4) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.362949 0.684103 0.288922 0.11 Uiso 1 1 calc R U . . .
H22B H 0.376883 0.694982 0.20038 0.11 Uiso 1 1 calc R U . . .
H22C H 0.487428 0.655403 0.258577 0.11 Uiso 1 1 calc R U . . .
C8 C 0.5633(4) 0.3669(3) 0.2580(3) 0.0246(10) Uani 1 1 d . . . . .
C9 C 0.4897(4) 0.2719(3) 0.2017(3) 0.0238(10) Uani 1 1 d . . . . .
C14 C 0.4829(4) 0.2358(3) 0.1131(3) 0.0310(11) Uani 1 1 d . . . . .
H14 H 0.517593 0.275735 0.087891 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2685(4) 0.1688(4) -0.0718(3) 0.0313(11) Uani 1 1 d . . . . .
H5 H -0.322227 0.121412 -0.122515 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3334(5) 0.5528(3) 0.1893(3) 0.0308(11) Uani 1 1 d . . . . .
C2 C -0.1085(4) 0.3062(3) 0.0755(3) 0.0316(11) Uani 1 1 d . . . . .
H2 H -0.056159 0.354654 0.126035 0.038 Uiso 1 1 calc R U . . .
C6 C -0.1455(4) 0.1514(3) -0.0373(3) 0.0270(10) Uani 1 1 d . . . . .
H6 H -0.116597 0.09162 -0.064451 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5979(4) 0.5380(3) 0.3419(3) 0.0324(11) Uani 1 1 d . . . . .
H18 H 0.565319 0.598146 0.362635 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2955(4) 0.5169(3) 0.3579(3) 0.0303(11) Uani 1 1 d . . . . .
C13 C 0.4268(5) 0.1434(3) 0.0622(3) 0.0361(12) Uani 1 1 d . . . . .
H13 H 0.422255 0.12036 0.002131 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7265(5) 0.5349(4) 0.3666(3) 0.0415(13) Uani 1 1 d . . . . .
H17 H 0.78153 0.592194 0.403261 0.05 Uiso 1 1 calc R U . . .
C4 C -0.3124(4) 0.2547(4) -0.0324(3) 0.0367(12) Uani 1 1 d . . . . .
H4 H -0.396279 0.267575 -0.054527 0.044 Uiso 1 1 calc R U . . .
C3 C -0.2313(5) 0.3201(4) 0.0392(3) 0.0381(12) 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
AU2 P2 2.2799(11) . ?
AU2 S2 2.3017(11) . ?
S2 C27 1.770(4) . ?
P2 C33 1.836(4) . ?
P2 C49 1.881(4) . ?
P2 C45 1.885(4) . ?
F2 C29 1.368(6) . ?
C50 C49 1.516(6) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C35 C40 1.395(6) . ?
C35 C36 1.399(6) . ?
C35 C34 1.482(6) . ?
C33 C44 1.398(6) . ?
C33 C34 1.412(5) . ?
C34 C41 1.406(6) . ?
C36 C37 1.381(6) . ?
C36 H36 0.95 . ?
C31 C32 1.388(6) . ?
C31 C30 1.396(8) . ?
C31 H31 0.95 . ?
C46 C45 1.532(6) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C39 C38 1.371(7) . ?
C39 C40 1.383(6) . ?
C39 H39 0.95 . ?
C30 C29 1.364(7) . ?
C30 H30 0.95 . ?
C37 C38 1.380(6) . ?
C37 H37 0.95 . ?
C51 C49 1.531(7) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C40 H40 0.95 . ?
C27 C32 1.385(6) . ?
C27 C28 1.398(6) . ?
C45 C48 1.516(7) . ?
C45 C47 1.523(6) . ?
C38 H38 0.95 . ?
C52 C49 1.521(7) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C41 C42 1.377(6) . ?
C41 H41 0.95 . ?
C28 C29 1.379(6) . ?
C28 H28 0.95 . ?
C44 C43 1.382(6) . ?
C44 H44 0.95 . ?
C42 C43 1.376(6) . ?
C42 H42 0.95 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C43 H43 0.95 . ?
C32 H32 0.95 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
AU1 P1 2.2797(12) . ?
AU1 S1 2.3051(11) . ?
S1 C1 1.757(4) . ?
P1 C7 1.831(4) . ?
P1 C23 1.883(5) . ?
P1 C19 1.891(5) . ?
F1 C3 1.370(5) . ?
C20 C19 1.527(7) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C15 C16 1.369(7) . ?
C15 C8 1.396(6) . ?
C15 H15 0.95 . ?
C16 C17 1.369(7) . ?
C16 H16 0.95 . ?
C12 C11 1.378(7) . ?
C12 C13 1.382(7) . ?
C12 H12 0.95 . ?
C24 C23 1.534(7) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C10 C11 1.384(6) . ?
C10 C9 1.395(6) . ?
C10 H10 0.95 . ?
C7 C18 1.391(6) . ?
C7 C8 1.412(6) . ?
C21 C19 1.526(7) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C25 C23 1.517(7) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C11 H11 0.95 . ?
C26 C23 1.540(7) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C1 C2 1.380(6) . ?
C1 C6 1.403(6) . ?
C22 C19 1.510(7) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C8 C9 1.479(6) . ?
C9 C14 1.399(6) . ?
C14 C13 1.372(7) . ?
C14 H14 0.95 . ?
C5 C4 1.380(7) . ?
C5 C6 1.393(6) . ?
C5 H5 0.95 . ?
C2 C3 1.382(6) . ?
C2 H2 0.95 . ?
C6 H6 0.95 . ?
C18 C17 1.374(6) . ?
C18 H18 0.95 . ?
C13 H13 0.95 . ?
C17 H17 0.95 . ?
C4 C3 1.354(7) . ?
C4 H4 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
P2 AU2 S2 176.35(3) . . ?
C27 S2 AU2 106.36(16) . . ?
C33 P2 C49 103.6(2) . . ?
C33 P2 C45 107.45(19) . . ?
C49 P2 C45 115.1(2) . . ?
C33 P2 AU2 116.36(13) . . ?
C49 P2 AU2 106.85(15) . . ?
C45 P2 AU2 107.82(15) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C35 C36 118.3(4) . . ?
C40 C35 C34 120.7(4) . . ?
C36 C35 C34 120.5(4) . . ?
C44 C33 C34 118.3(4) . . ?
C44 C33 P2 118.6(3) . . ?
C34 C33 P2 122.8(3) . . ?
C41 C34 C33 118.0(4) . . ?
C41 C34 C35 116.1(3) . . ?
C33 C34 C35 125.8(4) . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C29 C30 C31 117.6(4) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C40 C35 120.1(4) . . ?
C39 C40 H40 120 . . ?
C35 C40 H40 120 . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 S2 118.4(3) . . ?
C28 C27 S2 122.7(3) . . ?
C48 C45 C47 108.7(4) . . ?
C48 C45 C46 108.9(4) . . ?
C47 C45 C46 108.3(5) . . ?
C48 C45 P2 117.5(3) . . ?
C47 C45 P2 107.9(3) . . ?
C46 C45 P2 105.2(3) . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C41 C34 122.6(4) . . ?
C42 C41 H41 118.7 . . ?
C34 C41 H41 118.7 . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28 121 . . ?
C27 C28 H28 121 . . ?
C43 C44 C33 121.9(4) . . ?
C43 C44 H44 119.1 . . ?
C33 C44 H44 119.1 . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C50 C49 C52 109.8(4) . . ?
C50 C49 C51 107.1(4) . . ?
C52 C49 C51 109.3(4) . . ?
C50 C49 P2 104.6(3) . . ?
C52 C49 P2 109.7(3) . . ?
C51 C49 P2 116.1(3) . . ?
C27 C32 C31 121.7(5) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C30 C29 F2 119.0(4) . . ?
C30 C29 C28 124.2(5) . . ?
F2 C29 C28 116.7(5) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P1 AU1 S1 178.40(4) . . ?
C1 S1 AU1 108.35(15) . . ?
C7 P1 C23 106.4(2) . . ?
C7 P1 C19 104.1(2) . . ?
C23 P1 C19 115.1(2) . . ?
C7 P1 AU1 115.33(14) . . ?
C23 P1 AU1 108.94(16) . . ?
C19 P1 AU1 107.18(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 C8 122.4(5) . . ?
C16 C15 H15 118.8 . . ?
C8 C15 H15 118.8 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C18 C7 C8 118.3(4) . . ?
C18 C7 P1 119.4(3) . . ?
C8 C7 P1 122.3(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 C6 118.0(4) . . ?
C2 C1 S1 125.2(3) . . ?
C6 C1 S1 116.7(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C8 C7 117.8(4) . . ?
C15 C8 C9 115.8(4) . . ?
C7 C8 C9 126.5(4) . . ?
C10 C9 C14 117.8(4) . . ?
C10 C9 C8 121.3(4) . . ?
C14 C9 C8 120.5(4) . . ?
C13 C14 C9 120.9(5) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C22 C19 C21 109.1(5) . . ?
C22 C19 C20 109.7(5) . . ?
C21 C19 C20 108.1(4) . . ?
C22 C19 P1 116.2(3) . . ?
C21 C19 P1 108.0(4) . . ?
C20 C19 P1 105.4(3) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C17 C18 C7 122.4(4) . . ?
C17 C18 H18 118.8 . . ?
C7 C18 H18 118.8 . . ?
C25 C23 C24 109.0(4) . . ?
C25 C23 C26 109.9(5) . . ?
C24 C23 C26 106.7(5) . . ?
C25 C23 P1 117.7(4) . . ?
C24 C23 P1 104.8(3) . . ?
C26 C23 P1 108.1(3) . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C4 C3 F1 118.0(4) . . ?
C4 C3 C2 124.5(5) . . ?
F1 C3 C2 117.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C49 P2 C33 C44 64.9(4) . . . . ?
C45 P2 C33 C44 -57.3(4) . . . . ?
AU2 P2 C33 C44 -178.2(3) . . . . ?
C49 P2 C33 C34 -109.1(4) . . . . ?
C45 P2 C33 C34 128.7(3) . . . . ?
AU2 P2 C33 C34 7.7(4) . . . . ?
C44 C33 C34 C41 -2.9(6) . . . . ?
P2 C33 C34 C41 171.2(3) . . . . ?
C44 C33 C34 C35 174.7(4) . . . . ?
P2 C33 C34 C35 -11.2(6) . . . . ?
C40 C35 C34 C41 -61.7(5) . . . . ?
C36 C35 C34 C41 110.9(4) . . . . ?
C40 C35 C34 C33 120.7(5) . . . . ?
C36 C35 C34 C33 -66.7(5) . . . . ?
C40 C35 C36 C37 0.0(6) . . . . ?
C34 C35 C36 C37 -172.8(4) . . . . ?
C32 C31 C30 C29 0.9(8) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C38 C39 C40 C35 -0.5(7) . . . . ?
C36 C35 C40 C39 0.5(6) . . . . ?
C34 C35 C40 C39 173.2(4) . . . . ?
AU2 S2 C27 C32 155.5(3) . . . . ?
AU2 S2 C27 C28 -22.9(4) . . . . ?
C33 P2 C45 C48 65.7(4) . . . . ?
C49 P2 C45 C48 -49.1(4) . . . . ?
AU2 P2 C45 C48 -168.2(3) . . . . ?
C33 P2 C45 C47 -171.2(3) . . . . ?
C49 P2 C45 C47 74.1(4) . . . . ?
AU2 P2 C45 C47 -45.0(4) . . . . ?
C33 P2 C45 C46 -55.7(4) . . . . ?
C49 P2 C45 C46 -170.4(4) . . . . ?
AU2 P2 C45 C46 70.5(4) . . . . ?
C40 C39 C38 C37 0.2(6) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C33 C34 C41 C42 1.0(6) . . . . ?
C35 C34 C41 C42 -176.8(4) . . . . ?
C32 C27 C28 C29 0.8(7) . . . . ?
S2 C27 C28 C29 179.2(4) . . . . ?
C34 C33 C44 C43 2.8(6) . . . . ?
P2 C33 C44 C43 -171.5(3) . . . . ?
C34 C41 C42 C43 1.0(7) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C33 C44 C43 C42 -0.8(7) . . . . ?
C33 P2 C49 C50 63.9(4) . . . . ?
C45 P2 C49 C50 -179.2(3) . . . . ?
AU2 P2 C49 C50 -59.5(3) . . . . ?
C33 P2 C49 C52 -178.4(4) . . . . ?
C45 P2 C49 C52 -61.4(5) . . . . ?
AU2 P2 C49 C52 58.3(4) . . . . ?
C33 P2 C49 C51 -53.9(4) . . . . ?
C45 P2 C49 C51 63.0(4) . . . . ?
AU2 P2 C49 C51 -177.3(4) . . . . ?
C28 C27 C32 C31 0.5(7) . . . . ?
S2 C27 C32 C31 -177.9(4) . . . . ?
C30 C31 C32 C27 -1.4(8) . . . . ?
C31 C30 C29 F2 178.3(4) . . . . ?
C31 C30 C29 C28 0.5(8) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C27 C28 C29 F2 -179.2(4) . . . . ?
C8 C15 C16 C17 -0.8(9) . . . . ?
C23 P1 C7 C18 -58.4(4) . . . . ?
C19 P1 C7 C18 63.5(4) . . . . ?
AU1 P1 C7 C18 -179.3(3) . . . . ?
C23 P1 C7 C8 123.2(4) . . . . ?
C19 P1 C7 C8 -114.9(4) . . . . ?
AU1 P1 C7 C8 2.3(4) . . . . ?
C13 C12 C11 C10 0.4(7) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
AU1 S1 C1 C2 -20.4(4) . . . . ?
AU1 S1 C1 C6 162.4(3) . . . . ?
C16 C15 C8 C7 0.8(8) . . . . ?
C16 C15 C8 C9 -178.8(5) . . . . ?
C18 C7 C8 C15 -0.8(7) . . . . ?
P1 C7 C8 C15 177.6(4) . . . . ?
C18 C7 C8 C9 178.7(5) . . . . ?
P1 C7 C8 C9 -2.8(6) . . . . ?
C11 C10 C9 C14 -0.4(6) . . . . ?
C11 C10 C9 C8 -172.3(4) . . . . ?
C15 C8 C9 C10 93.5(6) . . . . ?
C7 C8 C9 C10 -86.1(5) . . . . ?
C15 C8 C9 C14 -78.2(5) . . . . ?
C7 C8 C9 C14 102.2(5) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 172.8(4) . . . . ?
C7 P1 C19 C22 -65.5(5) . . . . ?
C23 P1 C19 C22 50.6(5) . . . . ?
AU1 P1 C19 C22 171.9(4) . . . . ?
C7 P1 C19 C21 171.5(4) . . . . ?
C23 P1 C19 C21 -72.4(4) . . . . ?
AU1 P1 C19 C21 48.9(4) . . . . ?
C7 P1 C19 C20 56.2(4) . . . . ?
C23 P1 C19 C20 172.2(3) . . . . ?
AU1 P1 C19 C20 -66.5(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
S1 C1 C2 C3 -177.6(4) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
S1 C1 C6 C5 178.1(4) . . . . ?
C8 C7 C18 C17 0.8(7) . . . . ?
P1 C7 C18 C17 -177.7(4) . . . . ?
C7 P1 C23 C25 63.7(4) . . . . ?
C19 P1 C23 C25 -51.0(5) . . . . ?
AU1 P1 C23 C25 -171.3(4) . . . . ?
C7 P1 C23 C24 -57.5(4) . . . . ?
C19 P1 C23 C24 -172.2(4) . . . . ?
AU1 P1 C23 C24 67.4(4) . . . . ?
C7 P1 C23 C26 -171.0(4) . . . . ?
C19 P1 C23 C26 74.3(4) . . . . ?
AU1 P1 C23 C26 -46.1(4) . . . . ?
C9 C14 C13 C12 -0.7(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C15 C16 C17 C18 0.7(9) . . . . ?
C7 C18 C17 C16 -0.7(8) . . . . ?
C6 C5 C4 C3 0.7(7) . . . . ?
C5 C4 C3 F1 179.7(5) . . . . ?
C5 C4 C3 C2 -0.5(8) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C1 C2 C3 F1 -179.9(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
C47 H47B F1_$1 0.98 2.51 3.473(6) 166.6 1_655


# 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_khc2
_database_code_depnum_ccdc_archive 'CCDC 1532191'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T13:26:25-00:00
_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         'C26 H28 Au F4 P S'
_chemical_formula_sum            'C26 H28 Au F4 P S'
_chemical_formula_weight         676.48

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3561(2)
_cell_length_b                   19.2100(5)
_cell_length_c                   25.7190(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5116.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12390
_cell_measurement_theta_min      3.5544
_cell_measurement_theta_max      29.6243

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5319
_exptl_crystal_size_mid          0.2844
_exptl_crystal_size_min          0.1914
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -1 25 0.1422
-11 1 -25 0.1422
0 -27 2 0.2462
0 27 -2 0.2462
10 1 -26 0.0957
-10 -1 26 0.0957


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

_exptl_absorpt_coefficient_mu    5.936
_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  0.354

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

_diffrn_ambient_temperature      298(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      -0.0649388
_diffrn_orient_matrix_ub_12      0.0055039
_diffrn_orient_matrix_ub_13      0.0077346
_diffrn_orient_matrix_ub_21      -0.017063
_diffrn_orient_matrix_ub_22      0.0073518
_diffrn_orient_matrix_ub_23      -0.0261427
_diffrn_orient_matrix_ub_31      -0.0135179
_diffrn_orient_matrix_ub_32      -0.0357594
_diffrn_orient_matrix_ub_33      -0.0041824
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_number            42047
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.92
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.92
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.92
_reflns_Friedel_coverage         0
_reflns_number_total             6643
_reflns_number_gt                4859
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0203P)²+7.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6643
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.08

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

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 0.64348(2) 0.27622(2) 0.10947(2) 0.04617(5) Uani 1 1 d . . . . .
C1 C 0.3974(4) 0.3604(2) 0.15143(17) 0.0607(11) Uani 1 1 d . . . . .
H1 H 0.432728 0.379786 0.181339 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3131(5) 0.3048(3) 0.1557(2) 0.0733(13) Uani 1 1 d . . . . .
H2 H 0.292456 0.287004 0.188303 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2605(4) 0.2763(3) 0.1123(2) 0.0737(13) Uani 1 1 d . . . . .
H3 H 0.204572 0.238571 0.115142 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2896(4) 0.3027(3) 0.0648(2) 0.0781(15) Uani 1 1 d . . . . .
H4 H 0.252169 0.28337 0.035227 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3739(4) 0.3579(3) 0.05976(18) 0.0667(12) Uani 1 1 d . . . . .
H5 H 0.393246 0.375168 0.0269 0.08 Uiso 1 1 calc R U . . .
C6 C 0.4300(4) 0.3877(2) 0.10319(15) 0.0497(9) Uani 1 1 d . . . . .
C7 C 0.5097(4) 0.4519(2) 0.09836(13) 0.0493(9) Uani 1 1 d . . . . .
C8 C 0.4403(5) 0.5131(2) 0.09169(18) 0.0662(12) Uani 1 1 d . . . . .
H8 H 0.350628 0.510836 0.090578 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4993(5) 0.5768(3) 0.08666(19) 0.0752(14) Uani 1 1 d . . . . .
H9 H 0.449677 0.616789 0.082673 0.09 Uiso 1 1 calc R U . . .
C10 C 0.6309(5) 0.5814(2) 0.08753(19) 0.0683(12) Uani 1 1 d . . . . .
H10 H 0.671586 0.624274 0.083719 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7022(5) 0.5216(2) 0.09413(16) 0.0588(10) Uani 1 1 d . . . . .
H11 H 0.791751 0.524963 0.09486 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6458(4) 0.4564(2) 0.09975(13) 0.0454(8) Uani 1 1 d . . . . .
C13 C 0.8612(4) 0.3774(2) 0.05078(17) 0.0613(11) Uani 1 1 d . . . . .
C14 C 0.7752(6) 0.3861(4) 0.00370(18) 0.114(2) Uani 1 1 d . . . . .
H14A H 0.745491 0.433367 0.001837 0.171 Uiso 1 1 calc R U . . .
H14B H 0.702376 0.355395 0.006557 0.171 Uiso 1 1 calc R U . . .
H14C H 0.823074 0.375044 -0.027176 0.171 Uiso 1 1 calc R U . . .
C15 C 0.9735(6) 0.4304(3) 0.0508(3) 0.117(2) Uani 1 1 d . . . . .
H15A H 1.027168 0.42263 0.020896 0.176 Uiso 1 1 calc R U . . .
H15B H 1.023937 0.424595 0.081819 0.176 Uiso 1 1 calc R U . . .
H15C H 0.939265 0.476771 0.049659 0.176 Uiso 1 1 calc R U . . .
C16 C 0.9237(4) 0.3056(2) 0.04766(18) 0.0674(12) Uani 1 1 d . . . . .
H16A H 0.85772 0.270505 0.047653 0.101 Uiso 1 1 calc R U . . .
H16B H 0.979262 0.298964 0.077121 0.101 Uiso 1 1 calc R U . . .
H16C H 0.973387 0.302208 0.016261 0.101 Uiso 1 1 calc R U . . .
C17 C 0.8311(4) 0.3922(2) 0.17290(15) 0.0506(9) Uani 1 1 d . . . . .
C18 C 0.7216(4) 0.3932(2) 0.21247(15) 0.0656(12) Uani 1 1 d . . . . .
H18A H 0.674109 0.350383 0.21041 0.098 Uiso 1 1 calc R U . . .
H18B H 0.664898 0.431531 0.205131 0.098 Uiso 1 1 calc R U . . .
H18C H 0.756711 0.398384 0.246792 0.098 Uiso 1 1 calc R U . . .
C19 C 0.9172(5) 0.3291(2) 0.18293(18) 0.0697(12) Uani 1 1 d . . . . .
H19A H 0.945433 0.329402 0.218481 0.105 Uiso 1 1 calc R U . . .
H19B H 0.990977 0.33091 0.160362 0.105 Uiso 1 1 calc R U . . .
H19C H 0.869359 0.287216 0.176241 0.105 Uiso 1 1 calc R U . . .
C20 C 0.9103(5) 0.4587(3) 0.17924(19) 0.0780(14) Uani 1 1 d . . . . .
H20A H 0.856933 0.498391 0.171845 0.117 Uiso 1 1 calc R U . . .
H20B H 0.98199 0.457887 0.155586 0.117 Uiso 1 1 calc R U . . .
H20C H 0.94177 0.461775 0.214277 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4936(4) 0.14744(19) 0.16677(17) 0.0526(10) Uani 1 1 d . . . . .
C22 C 0.3868(4) 0.1041(2) 0.1711(2) 0.0643(12) Uani 1 1 d . . . . .
C23 C 0.3361(5) 0.0845(3) 0.2180(2) 0.0820(15) Uani 1 1 d . . . . .
C24 C 0.3885(6) 0.1067(3) 0.2636(2) 0.0907(17) Uani 1 1 d . . . . .
H24 H 0.354594 0.092972 0.295494 0.109 Uiso 1 1 calc R U . . .
C25 C 0.4929(6) 0.1498(2) 0.26068(19) 0.0814(16) Uani 1 1 d . . . . .
C26 C 0.5429(5) 0.1695(2) 0.21409(18) 0.0657(12) Uani 1 1 d . . . . .
F1 F 0.3326(3) 0.07960(17) 0.12782(13) 0.0956(10) Uani 1 1 d . . . . .
F2 F 0.2317(4) 0.0424(2) 0.21809(15) 0.1313(14) Uani 1 1 d . . . . .
F3 F 0.5480(5) 0.17339(17) 0.30469(12) 0.1258(14) Uani 1 1 d . . . . .
F4 F 0.6475(3) 0.21128(15) 0.21530(12) 0.0986(11) Uani 1 1 d . . . . .
P1 P 0.74938(9) 0.37983(5) 0.10809(3) 0.04043(19) Uani 1 1 d . . . . .
S1 S 0.55450(12) 0.16652(6) 0.10537(4) 0.0633(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
AU1 P1 2.2728(9) . ?
AU1 S1 2.3024(11) . ?
C1 C2 1.384(6) . ?
C1 C6 1.389(6) . ?
C1 H1 0.93 . ?
C2 C3 1.358(7) . ?
C2 H2 0.93 . ?
C3 C4 1.358(7) . ?
C3 H3 0.93 . ?
C4 C5 1.380(7) . ?
C4 H4 0.93 . ?
C5 C6 1.383(6) . ?
C5 H5 0.93 . ?
C6 C7 1.490(6) . ?
C7 C8 1.388(6) . ?
C7 C12 1.412(5) . ?
C8 C9 1.375(7) . ?
C8 H8 0.93 . ?
C9 C10 1.365(7) . ?
C9 H9 0.93 . ?
C10 C11 1.377(6) . ?
C10 H10 0.93 . ?
C11 C12 1.390(6) . ?
C11 H11 0.93 . ?
C12 P1 1.832(4) . ?
C13 C14 1.513(7) . ?
C13 C16 1.525(6) . ?
C13 C15 1.546(7) . ?
C13 P1 1.875(4) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 C18 1.524(6) . ?
C17 C20 1.527(6) . ?
C17 C19 1.528(6) . ?
C17 P1 1.884(4) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C26 1.386(6) . ?
C21 C22 1.389(6) . ?
C21 S1 1.740(4) . ?
C22 F1 1.333(5) . ?
C22 C23 1.369(7) . ?
C23 F2 1.350(6) . ?
C23 C24 1.360(8) . ?
C24 C25 1.364(7) . ?
C24 H24 0.93 . ?
C25 F3 1.346(6) . ?
C25 C26 1.359(7) . ?
C26 F4 1.348(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 AU1 S1 173.69(4) . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C7 120.6(4) . . ?
C1 C6 C7 121.5(4) . . ?
C8 C7 C12 118.0(4) . . ?
C8 C7 C6 115.1(4) . . ?
C12 C7 C6 126.9(4) . . ?
C9 C8 C7 122.3(4) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 122.7(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 118.1(4) . . ?
C11 C12 P1 119.3(3) . . ?
C7 C12 P1 122.6(3) . . ?
C14 C13 C16 107.9(4) . . ?
C14 C13 C15 111.7(5) . . ?
C16 C13 C15 106.0(4) . . ?
C14 C13 P1 105.2(3) . . ?
C16 C13 P1 109.0(3) . . ?
C15 C13 P1 116.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 108.5(4) . . ?
C18 C17 C19 109.4(3) . . ?
C20 C17 C19 109.4(4) . . ?
C18 C17 P1 105.0(3) . . ?
C20 C17 P1 116.2(3) . . ?
C19 C17 P1 108.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 114.0(4) . . ?
C26 C21 S1 126.8(3) . . ?
C22 C21 S1 119.2(3) . . ?
F1 C22 C23 118.6(4) . . ?
F1 C22 C21 118.7(4) . . ?
C23 C22 C21 122.7(5) . . ?
F2 C23 C24 120.4(5) . . ?
F2 C23 C22 118.2(5) . . ?
C24 C23 C22 121.4(5) . . ?
C23 C24 C25 117.3(5) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.4 . . ?
F3 C25 C26 119.1(5) . . ?
F3 C25 C24 119.6(5) . . ?
C26 C25 C24 121.3(5) . . ?
F4 C26 C25 116.8(4) . . ?
F4 C26 C21 119.9(4) . . ?
C25 C26 C21 123.3(4) . . ?
C12 P1 C13 106.84(18) . . ?
C12 P1 C17 105.36(17) . . ?
C13 P1 C17 114.9(2) . . ?
C12 P1 AU1 114.96(13) . . ?
C13 P1 AU1 106.76(15) . . ?
C17 P1 AU1 108.26(12) . . ?
C21 S1 AU1 107.24(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 C7 -173.3(4) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
C2 C1 C6 C7 173.6(4) . . . . ?
C5 C6 C7 C8 76.4(5) . . . . ?
C1 C6 C7 C8 -96.1(5) . . . . ?
C5 C6 C7 C12 -103.4(5) . . . . ?
C1 C6 C7 C12 84.1(5) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C7 0.2(6) . . . . ?
C10 C11 C12 P1 179.8(4) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
C6 C7 C12 C11 179.5(4) . . . . ?
C8 C7 C12 P1 -179.8(3) . . . . ?
C6 C7 C12 P1 0.0(5) . . . . ?
C26 C21 C22 F1 -179.6(4) . . . . ?
S1 C21 C22 F1 -1.4(6) . . . . ?
C26 C21 C22 C23 -0.7(6) . . . . ?
S1 C21 C22 C23 177.5(4) . . . . ?
F1 C22 C23 F2 -1.4(7) . . . . ?
C21 C22 C23 F2 179.7(4) . . . . ?
F1 C22 C23 C24 178.7(5) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
F2 C23 C24 C25 -179.2(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C24 C25 F3 179.8(5) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
F3 C25 C26 F4 1.0(7) . . . . ?
C24 C25 C26 F4 -178.8(5) . . . . ?
F3 C25 C26 C21 179.3(4) . . . . ?
C24 C25 C26 C21 -0.5(8) . . . . ?
C22 C21 C26 F4 179.3(4) . . . . ?
S1 C21 C26 F4 1.3(6) . . . . ?
C22 C21 C26 C25 1.0(7) . . . . ?
S1 C21 C26 C25 -177.0(4) . . . . ?
C11 C12 P1 C13 -56.5(4) . . . . ?
C7 C12 P1 C13 123.0(3) . . . . ?
C11 C12 P1 C17 66.1(3) . . . . ?
C7 C12 P1 C17 -114.4(3) . . . . ?
C11 C12 P1 AU1 -174.8(3) . . . . ?
C7 C12 P1 AU1 4.7(3) . . . . ?
C14 C13 P1 C12 -49.2(4) . . . . ?
C16 C13 P1 C12 -164.8(3) . . . . ?
C15 C13 P1 C12 75.3(4) . . . . ?
C14 C13 P1 C17 -165.7(4) . . . . ?
C16 C13 P1 C17 78.8(4) . . . . ?
C15 C13 P1 C17 -41.2(5) . . . . ?
C14 C13 P1 AU1 74.3(4) . . . . ?
C16 C13 P1 AU1 -41.3(3) . . . . ?
C15 C13 P1 AU1 -161.3(4) . . . . ?
C18 C17 P1 C12 62.1(3) . . . . ?
C20 C17 P1 C12 -57.8(4) . . . . ?
C19 C17 P1 C12 178.8(3) . . . . ?
C18 C17 P1 C13 179.4(3) . . . . ?
C20 C17 P1 C13 59.5(4) . . . . ?
C19 C17 P1 C13 -63.9(3) . . . . ?
C18 C17 P1 AU1 -61.4(3) . . . . ?
C20 C17 P1 AU1 178.7(3) . . . . ?
C19 C17 P1 AU1 55.3(3) . . . . ?
C26 C21 S1 AU1 -32.5(4) . . . . ?
C22 C21 S1 AU1 149.6(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_khc4
_database_code_depnum_ccdc_archive 'CCDC 1532190'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T13:02:44-00:00
_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         'C26 H27 Au F5 P S'
_chemical_formula_sum            'C26 H27 Au F5 P S'
_chemical_formula_weight         694.47

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2791(4)
_cell_length_b                   19.2381(8)
_cell_length_c                   26.2618(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5193.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6059
_cell_measurement_theta_min      3.5357
_cell_measurement_theta_max      29.4963

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5676
_exptl_crystal_size_mid          0.4719
_exptl_crystal_size_min          0.3289
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 5 -3 0.2202
-10 -8 -23 0.2189
-7 2 32 0.2086
7 -2 -32 0.2086
3 -26 1 0.1644
-3 26 -1 0.1644
9 12 25 0.3024
-14 0 -2 0.2015


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

_exptl_absorpt_coefficient_mu    5.856
_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  0.111
_exptl_absorpt_correction_T_max  0.222

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

_diffrn_ambient_temperature      298(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      -0.0163462
_diffrn_orient_matrix_ub_12      0.0349109
_diffrn_orient_matrix_ub_13      -0.0058172
_diffrn_orient_matrix_ub_21      -0.0669107
_diffrn_orient_matrix_ub_22      -0.0090675
_diffrn_orient_matrix_ub_23      -0.0003987
_diffrn_orient_matrix_ub_31      -0.0046155
_diffrn_orient_matrix_ub_32      0.0075298
_diffrn_orient_matrix_ub_33      0.0263774
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_number            17607
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.682
_diffrn_reflns_theta_max         29.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.859
_reflns_Friedel_coverage         0
_reflns_number_total             6213
_reflns_number_gt                3980
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0266P)²+3.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6213
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.12

#----------------------------------------------------------------------------#
#                   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 0.4937(6) 0.1475(3) 0.1631(2) 0.0486(15) Uani 1 1 d . . . . .
C2 C 0.3864(7) 0.1043(3) 0.1671(3) 0.0611(18) Uani 1 1 d . . . . .
C3 C 0.3323(8) 0.0843(4) 0.2118(3) 0.077(2) Uani 1 1 d . . . . .
C4 C 0.3850(9) 0.1057(4) 0.2562(3) 0.081(2) Uani 1 1 d . . . . .
C5 C 0.4901(9) 0.1488(4) 0.2547(3) 0.074(2) Uani 1 1 d . . . . .
C6 C 0.5422(7) 0.1681(3) 0.2093(2) 0.0598(17) Uani 1 1 d . . . . .
C7 C 0.6473(6) 0.4548(3) 0.0967(2) 0.0451(14) Uani 1 1 d . . . . .
C8 C 0.5107(6) 0.4501(3) 0.0963(2) 0.0500(16) Uani 1 1 d . . . . .
C9 C 0.4301(5) 0.3854(3) 0.1031(2) 0.0502(15) Uani 1 1 d . . . . .
C10 C 0.3748(6) 0.3533(4) 0.0617(3) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.393849 0.369114 0.029035 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2910(7) 0.2976(4) 0.0682(3) 0.080(2) Uani 1 1 d . . . . .
H11 H 0.254602 0.276055 0.039863 0.096 Uiso 1 1 calc R U . . .
C12 C 0.2614(7) 0.2743(4) 0.1157(3) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.205745 0.236558 0.119902 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3137(7) 0.3063(4) 0.1572(3) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.293122 0.290721 0.189708 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3975(6) 0.3622(4) 0.1511(2) 0.0609(18) Uani 1 1 d . . . . .
H14 H 0.43192 0.384214 0.179615 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4402(7) 0.5107(4) 0.0875(3) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.349907 0.508267 0.086519 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4985(8) 0.5735(4) 0.0804(3) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.448395 0.612947 0.074607 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6309(8) 0.5782(4) 0.0817(3) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.671795 0.620992 0.077563 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7032(7) 0.5189(3) 0.0894(2) 0.0595(17) Uani 1 1 d . . . . .
H18 H 0.793413 0.522364 0.08964 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8672(6) 0.3759(4) 0.0507(2) 0.0583(17) Uani 1 1 d . . . . .
C20 C 0.9265(6) 0.3034(3) 0.0478(3) 0.0659(18) Uani 1 1 d . . . . .
H20A H 0.858191 0.269486 0.045579 0.099 Uiso 1 1 calc R U . . .
H20B H 0.97742 0.294875 0.077822 0.099 Uiso 1 1 calc R U . . .
H20C H 0.981048 0.300171 0.018271 0.099 Uiso 1 1 calc R U . . .
C21 C 0.7820(8) 0.3861(4) 0.0038(2) 0.098(3) Uani 1 1 d . . . . .
H21A H 0.83112 0.37504 -0.02619 0.147 Uiso 1 1 calc R U . . .
H21B H 0.753632 0.433563 0.002193 0.147 Uiso 1 1 calc R U . . .
H21C H 0.707647 0.356038 0.005966 0.147 Uiso 1 1 calc R U . . .
C22 C 0.9823(8) 0.4268(4) 0.0516(3) 0.100(3) Uani 1 1 d . . . . .
H22A H 1.034448 0.418361 0.081304 0.15 Uiso 1 1 calc R U . . .
H22B H 0.950116 0.47367 0.052455 0.15 Uiso 1 1 calc R U . . .
H22C H 1.034337 0.420337 0.021628 0.15 Uiso 1 1 calc R U . . .
C23 C 0.8336(6) 0.3920(3) 0.1696(2) 0.0507(15) Uani 1 1 d . . . . .
C24 C 0.9111(7) 0.4594(4) 0.1753(3) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.941149 0.463759 0.209762 0.12 Uiso 1 1 calc R U . . .
H24B H 0.856479 0.498299 0.167043 0.12 Uiso 1 1 calc R U . . .
H24C H 0.984456 0.458567 0.152652 0.12 Uiso 1 1 calc R U . . .
C25 C 0.9212(7) 0.3297(4) 0.1807(3) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.996303 0.331462 0.158982 0.108 Uiso 1 1 calc R U . . .
H25B H 0.874089 0.287467 0.174358 0.108 Uiso 1 1 calc R U . . .
H25C H 0.948277 0.330983 0.215637 0.108 Uiso 1 1 calc R U . . .
C26 C 0.7222(7) 0.3939(4) 0.2085(2) 0.0688(19) Uani 1 1 d . . . . .
H26A H 0.756684 0.403677 0.241656 0.103 Uiso 1 1 calc R U . . .
H26B H 0.67875 0.349745 0.208914 0.103 Uiso 1 1 calc R U . . .
H26C H 0.661347 0.429586 0.199104 0.103 Uiso 1 1 calc R U . . .
AU1 Au 0.64616(2) 0.27552(2) 0.10767(2) 0.04568(9) Uani 1 1 d . . . . .
F1 F 0.3319(4) 0.0797(2) 0.12425(17) 0.0950(14) Uani 1 1 d . . . . .
F2 F 0.2286(5) 0.0415(3) 0.2126(2) 0.1252(19) Uani 1 1 d . . . . .
F3 F 0.3338(6) 0.0865(3) 0.30099(18) 0.130(2) Uani 1 1 d . . . . .
F4 F 0.5442(6) 0.1716(2) 0.29854(15) 0.1131(18) Uani 1 1 d . . . . .
F5 F 0.6479(5) 0.2094(2) 0.21119(16) 0.0906(14) Uani 1 1 d . . . . .
P1 P 0.75233(14) 0.37881(8) 0.10644(5) 0.0405(3) Uani 1 1 d . . . . .
S1 S 0.55614(17) 0.16622(9) 0.10284(6) 0.0603(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 C6 1.371(8) . ?
C1 C2 1.385(8) . ?
C1 S1 1.745(6) . ?
C2 F1 1.343(7) . ?
C2 C3 1.355(10) . ?
C3 F2 1.347(8) . ?
C3 C4 1.349(11) . ?
C4 F3 1.341(8) . ?
C4 C5 1.363(10) . ?
C5 F4 1.352(8) . ?
C5 C6 1.359(9) . ?
C6 F5 1.346(7) . ?
C7 C18 1.375(8) . ?
C7 C8 1.407(8) . ?
C7 P1 1.835(6) . ?
C8 C15 1.392(8) . ?
C8 C9 1.506(9) . ?
C9 C10 1.374(8) . ?
C9 C14 1.378(8) . ?
C10 C11 1.386(10) . ?
C10 H10 0.93 . ?
C11 C12 1.362(10) . ?
C11 H11 0.93 . ?
C12 C13 1.362(10) . ?
C12 H12 0.93 . ?
C13 C14 1.387(9) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.361(10) . ?
C15 H15 0.93 . ?
C16 C17 1.364(10) . ?
C16 H16 0.93 . ?
C17 C18 1.377(9) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.524(8) . ?
C19 C21 1.524(9) . ?
C19 C22 1.536(9) . ?
C19 P1 1.881(6) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C25 1.527(8) . ?
C23 C24 1.531(9) . ?
C23 C26 1.535(8) . ?
C23 P1 1.873(5) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
AU1 P1 2.2674(15) . ?
AU1 S1 2.3007(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
C6 C1 C2 113.4(6) . . ?
C6 C1 S1 127.5(5) . . ?
C2 C1 S1 119.1(5) . . ?
F1 C2 C3 117.1(7) . . ?
F1 C2 C1 118.6(6) . . ?
C3 C2 C1 124.3(7) . . ?
F2 C3 C4 119.4(8) . . ?
F2 C3 C2 120.7(8) . . ?
C4 C3 C2 119.8(7) . . ?
F3 C4 C3 121.1(8) . . ?
F3 C4 C5 120.3(8) . . ?
C3 C4 C5 118.6(7) . . ?
F4 C5 C6 119.7(7) . . ?
F4 C5 C4 120.0(7) . . ?
C6 C5 C4 120.3(7) . . ?
F5 C6 C5 116.5(6) . . ?
F5 C6 C1 119.9(6) . . ?
C5 C6 C1 123.6(7) . . ?
C18 C7 C8 118.2(6) . . ?
C18 C7 P1 119.2(5) . . ?
C8 C7 P1 122.5(5) . . ?
C15 C8 C7 117.8(6) . . ?
C15 C8 C9 115.3(5) . . ?
C7 C8 C9 126.9(5) . . ?
C10 C9 C14 118.6(6) . . ?
C10 C9 C8 120.2(6) . . ?
C14 C9 C8 120.7(6) . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.3(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.5(6) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C8 122.5(7) . . ?
C16 C15 H15 118.8 . . ?
C8 C15 H15 118.8 . . ?
C15 C16 C17 119.7(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.1(7) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C7 C18 C17 122.6(6) . . ?
C7 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C21 107.9(6) . . ?
C20 C19 C22 106.1(5) . . ?
C21 C19 C22 111.9(6) . . ?
C20 C19 P1 108.5(4) . . ?
C21 C19 P1 105.3(4) . . ?
C22 C19 P1 116.9(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.8(5) . . ?
C25 C23 C26 109.4(5) . . ?
C24 C23 C26 107.6(5) . . ?
C25 C23 P1 109.0(4) . . ?
C24 C23 P1 115.7(4) . . ?
C26 C23 P1 105.0(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 AU1 S1 173.60(6) . . ?
C7 P1 C23 106.2(3) . . ?
C7 P1 C19 106.5(3) . . ?
C23 P1 C19 114.4(3) . . ?
C7 P1 AU1 114.6(2) . . ?
C23 P1 AU1 108.68(19) . . ?
C19 P1 AU1 106.7(2) . . ?
C1 S1 AU1 106.7(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 -178.9(6) . . . . ?
S1 C1 C2 F1 -1.8(8) . . . . ?
C6 C1 C2 C3 0.7(10) . . . . ?
S1 C1 C2 C3 177.8(6) . . . . ?
F1 C2 C3 F2 0.2(10) . . . . ?
C1 C2 C3 F2 -179.3(6) . . . . ?
F1 C2 C3 C4 178.2(7) . . . . ?
C1 C2 C3 C4 -1.4(12) . . . . ?
F2 C3 C4 F3 -1.7(12) . . . . ?
C2 C3 C4 F3 -179.7(7) . . . . ?
F2 C3 C4 C5 179.8(7) . . . . ?
C2 C3 C4 C5 1.9(12) . . . . ?
F3 C4 C5 F4 0.9(11) . . . . ?
C3 C4 C5 F4 179.4(7) . . . . ?
F3 C4 C5 C6 179.8(7) . . . . ?
C3 C4 C5 C6 -1.7(11) . . . . ?
F4 C5 C6 F5 0.5(9) . . . . ?
C4 C5 C6 F5 -178.4(6) . . . . ?
F4 C5 C6 C1 180.0(6) . . . . ?
C4 C5 C6 C1 1.1(11) . . . . ?
C2 C1 C6 F5 178.9(5) . . . . ?
S1 C1 C6 F5 2.1(9) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
S1 C1 C6 C5 -177.3(5) . . . . ?
C18 C7 C8 C15 1.1(8) . . . . ?
P1 C7 C8 C15 -178.7(5) . . . . ?
C18 C7 C8 C9 179.6(5) . . . . ?
P1 C7 C8 C9 -0.3(8) . . . . ?
C15 C8 C9 C10 76.4(7) . . . . ?
C7 C8 C9 C10 -102.1(7) . . . . ?
C15 C8 C9 C14 -95.7(7) . . . . ?
C7 C8 C9 C14 85.8(8) . . . . ?
C14 C9 C10 C11 -1.8(9) . . . . ?
C8 C9 C10 C11 -174.0(6) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C10 C11 C12 C13 0.7(11) . . . . ?
C11 C12 C13 C14 -0.5(11) . . . . ?
C10 C9 C14 C13 1.9(9) . . . . ?
C8 C9 C14 C13 174.1(5) . . . . ?
C12 C13 C14 C9 -0.8(10) . . . . ?
C7 C8 C15 C16 -1.1(10) . . . . ?
C9 C8 C15 C16 -179.8(7) . . . . ?
C8 C15 C16 C17 -0.1(12) . . . . ?
C15 C16 C17 C18 1.2(12) . . . . ?
C8 C7 C18 C17 0.0(9) . . . . ?
P1 C7 C18 C17 179.9(5) . . . . ?
C16 C17 C18 C7 -1.2(11) . . . . ?
C18 C7 P1 C23 67.5(5) . . . . ?
C8 C7 P1 C23 -112.6(5) . . . . ?
C18 C7 P1 C19 -54.7(5) . . . . ?
C8 C7 P1 C19 125.2(5) . . . . ?
C18 C7 P1 AU1 -172.5(4) . . . . ?
C8 C7 P1 AU1 7.4(5) . . . . ?
C25 C23 P1 C7 179.0(4) . . . . ?
C24 C23 P1 C7 -56.7(5) . . . . ?
C26 C23 P1 C7 61.8(5) . . . . ?
C25 C23 P1 C19 -63.8(5) . . . . ?
C24 C23 P1 C19 60.5(6) . . . . ?
C26 C23 P1 C19 179.0(4) . . . . ?
C25 C23 P1 AU1 55.2(4) . . . . ?
C24 C23 P1 AU1 179.6(4) . . . . ?
C26 C23 P1 AU1 -62.0(4) . . . . ?
C20 C19 P1 C7 -162.4(4) . . . . ?
C21 C19 P1 C7 -47.2(6) . . . . ?
C22 C19 P1 C7 77.7(6) . . . . ?
C20 C19 P1 C23 80.6(5) . . . . ?
C21 C19 P1 C23 -164.1(5) . . . . ?
C22 C19 P1 C23 -39.2(6) . . . . ?
C20 C19 P1 AU1 -39.6(5) . . . . ?
C21 C19 P1 AU1 75.7(5) . . . . ?
C22 C19 P1 AU1 -159.4(5) . . . . ?
C6 C1 S1 AU1 -33.3(6) . . . . ?
C2 C1 S1 AU1 150.0(4) . . . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_khc5
_database_code_depnum_ccdc_archive 'CCDC 1532192'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T15:41:43-00:00
_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         'C26 H30 Au F2 P S'
_chemical_formula_sum            'C26 H30 Au F2 P S'
_chemical_formula_weight         640.49

#----------------------------------------------------------------------------#
#                   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                   9.8864(6)
_cell_length_b                   11.9819(7)
_cell_length_c                   21.5082(11)
_cell_angle_alpha                75.206(5)
_cell_angle_beta                 82.287(5)
_cell_angle_gamma                85.619(5)
_cell_volume                     2438.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    403(2)
_cell_measurement_reflns_used    6944
_cell_measurement_theta_min      3.4101
_cell_measurement_theta_max      29.4468

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

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 30 0.2157
0 -5 -30 0.2157
11 -3 -14 0.2382
-11 3 14 0.2382
0 16 -2 0.0325
0 -16 2 0.0325
12 2 20 0.2232
-12 -2 -20 0.2232


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

_exptl_absorpt_coefficient_mu    6.21
_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  0.106
_exptl_absorpt_correction_T_max  0.643
_shelx_estimated_absorpt_T_min   0.126
_shelx_estimated_absorpt_T_max   0.707

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

_diffrn_ambient_temperature      403(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      -0.0010595
_diffrn_orient_matrix_ub_12      -0.0603372
_diffrn_orient_matrix_ub_13      0.0031916
_diffrn_orient_matrix_ub_21      0.0097665
_diffrn_orient_matrix_ub_22      0.0095579
_diffrn_orient_matrix_ub_23      -0.0341996
_diffrn_orient_matrix_ub_31      0.0718008
_diffrn_orient_matrix_ub_32      -0.0049093
_diffrn_orient_matrix_ub_33      0.0005734
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_number            21726
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.839
_reflns_Friedel_coverage         0
_reflns_number_total             11357
_reflns_number_gt                9045
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0135P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11357
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.058
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.168

#----------------------------------------------------------------------------#
#                   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 -0.0790(5) 0.3136(4) 0.4631(2) 0.0198(11) Uani 1 1 d . . . . .
H1 H -0.052735 0.273015 0.502907 0.024 Uiso 1 1 calc R U . . .
C2 C -0.1657(5) 0.4114(4) 0.4595(2) 0.0237(11) Uani 1 1 d . . . . .
H2 H -0.195552 0.436803 0.496624 0.028 Uiso 1 1 calc R U . . .
C3 C -0.2079(5) 0.4712(4) 0.4004(2) 0.0225(11) Uani 1 1 d . . . . .
H3 H -0.265657 0.536834 0.397762 0.027 Uiso 1 1 calc R U . . .
C4 C -0.1640(5) 0.4328(4) 0.3463(2) 0.0243(11) Uani 1 1 d . . . . .
H4 H -0.192817 0.472237 0.306834 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0766(5) 0.3353(4) 0.3495(2) 0.0232(11) Uani 1 1 d . . . . .
H5 H -0.048338 0.30957 0.312381 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0313(4) 0.2761(4) 0.4081(2) 0.0178(10) Uani 1 1 d . . . . .
C7 C 0.0559(5) 0.1662(4) 0.4111(2) 0.0182(10) Uani 1 1 d . . . . .
C8 C -0.0101(5) 0.0696(4) 0.4079(2) 0.0201(10) Uani 1 1 d . . . . .
H8 H -0.103322 0.075813 0.404443 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0594(5) -0.0344(4) 0.4098(2) 0.0231(11) Uani 1 1 d . . . . .
H9 H 0.014153 -0.097127 0.405897 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1962(5) -0.0461(4) 0.4174(2) 0.0211(11) Uani 1 1 d . . . . .
H10 H 0.242911 -0.117255 0.420384 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2632(5) 0.0482(4) 0.4206(2) 0.0205(11) Uani 1 1 d . . . . .
H11 H 0.355774 0.039692 0.425493 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1963(5) 0.1569(4) 0.4168(2) 0.0167(10) Uani 1 1 d . . . . .
C13 C 0.3587(5) 0.2576(4) 0.4932(2) 0.0171(10) Uani 1 1 d . . . . .
C14 C 0.4532(5) 0.3550(4) 0.4906(2) 0.0211(11) Uani 1 1 d . . . . .
H14A H 0.536505 0.346181 0.463299 0.032 Uiso 1 1 calc R U . . .
H14B H 0.473639 0.351487 0.533442 0.032 Uiso 1 1 calc R U . . .
H14C H 0.408698 0.428359 0.473308 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2294(5) 0.2656(4) 0.5398(2) 0.0216(11) Uani 1 1 d . . . . .
H15A H 0.186944 0.341512 0.527929 0.032 Uiso 1 1 calc R U . . .
H15B H 0.252979 0.25087 0.583154 0.032 Uiso 1 1 calc R U . . .
H15C H 0.167214 0.209305 0.537715 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4321(5) 0.1405(4) 0.5192(2) 0.0260(12) Uani 1 1 d . . . . .
H16A H 0.37298 0.079355 0.521437 0.039 Uiso 1 1 calc R U . . .
H16B H 0.455353 0.136451 0.561689 0.039 Uiso 1 1 calc R U . . .
H16C H 0.513881 0.132666 0.490776 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4419(5) 0.2805(4) 0.3438(2) 0.0193(10) Uani 1 1 d . . . . .
C18 C 0.5657(5) 0.1970(4) 0.3598(2) 0.0282(12) Uani 1 1 d . . . . .
H18A H 0.6105 0.21835 0.391724 0.042 Uiso 1 1 calc R U . . .
H18B H 0.628461 0.200845 0.321249 0.042 Uiso 1 1 calc R U . . .
H18C H 0.535402 0.119585 0.376457 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3763(5) 0.2548(4) 0.2879(2) 0.0275(12) Uani 1 1 d . . . . .
H19A H 0.357766 0.174193 0.298101 0.041 Uiso 1 1 calc R U . . .
H19B H 0.437988 0.273917 0.248641 0.041 Uiso 1 1 calc R U . . .
H19C H 0.292517 0.300151 0.282249 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4961(5) 0.4027(4) 0.3187(2) 0.0267(12) Uani 1 1 d . . . . .
H20A H 0.421676 0.457123 0.307107 0.04 Uiso 1 1 calc R U . . .
H20B H 0.561997 0.405184 0.281306 0.04 Uiso 1 1 calc R U . . .
H20C H 0.538499 0.422101 0.351928 0.04 Uiso 1 1 calc R U . . .
C21 C 0.2238(5) 0.7293(4) 0.3246(2) 0.0181(10) Uani 1 1 d . . . . .
C22 C 0.3570(5) 0.7012(4) 0.3420(2) 0.0179(10) Uani 1 1 d . . . . .
H22 H 0.376547 0.630444 0.370009 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4564(5) 0.7777(4) 0.3178(2) 0.0205(11) Uani 1 1 d . . . . .
C24 C 0.4386(5) 0.8849(4) 0.2767(2) 0.0261(12) Uani 1 1 d . . . . .
H24 H 0.508868 0.935699 0.260934 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3061(6) 0.9104(4) 0.2608(2) 0.0268(12) Uani 1 1 d . . . . .
C26 C 0.2009(5) 0.8383(4) 0.2829(2) 0.0205(11) Uani 1 1 d . . . . .
H26 H 0.114419 0.860937 0.27049 0.025 Uiso 1 1 calc R U . . .
AU1 Au 0.18411(2) 0.45589(2) 0.38515(2) 0.01573(5) Uani 1 1 d . . . . .
F1 F 0.5856(3) 0.7466(3) 0.33510(13) 0.0334(7) Uani 1 1 d . . . . .
F2 F 0.2819(3) 1.0165(2) 0.22061(14) 0.0395(8) Uani 1 1 d . . . . .
P1 P 0.29901(12) 0.28126(10) 0.41119(5) 0.0148(2) Uani 1 1 d . . . . .
S1 S 0.08556(12) 0.63930(10) 0.35314(6) 0.0218(3) Uani 1 1 d . . . . .
C27 C 0.6040(5) 0.3366(4) 0.8367(2) 0.0209(11) Uani 1 1 d . . . . .
H27 H 0.599414 0.302858 0.802645 0.025 Uiso 1 1 calc R U . . .
C28 C 0.6742(5) 0.4365(4) 0.8261(2) 0.0249(12) Uani 1 1 d . . . . .
H28 H 0.716127 0.47 0.784852 0.03 Uiso 1 1 calc R U . . .
C29 C 0.6825(5) 0.4872(4) 0.8767(2) 0.0279(12) Uani 1 1 d . . . . .
H29 H 0.72845 0.555117 0.869355 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6215(5) 0.4355(4) 0.9385(2) 0.0251(12) Uani 1 1 d . . . . .
H30 H 0.628074 0.468261 0.972781 0.03 Uiso 1 1 calc R U . . .
C31 C 0.5510(5) 0.3355(4) 0.9492(2) 0.0211(11) Uani 1 1 d . . . . .
H31 H 0.51091 0.300942 0.990644 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5400(4) 0.2865(4) 0.8982(2) 0.0169(10) Uani 1 1 d . . . . .
C33 C 0.4702(5) 0.1754(4) 0.9089(2) 0.0182(10) Uani 1 1 d . . . . .
C34 C 0.5563(5) 0.0764(4) 0.9060(2) 0.0287(12) Uani 1 1 d . . . . .
H34 H 0.650314 0.084044 0.897604 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5049(6) -0.0304(4) 0.9151(2) 0.0322(13) Uani 1 1 d . . . . .
H35 H 0.564209 -0.093444 0.912176 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3677(6) -0.0451(4) 0.9284(2) 0.0294(13) Uani 1 1 d . . . . .
H36 H 0.333158 -0.117951 0.935583 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2808(5) 0.0500(4) 0.9311(2) 0.0250(11) Uani 1 1 d . . . . .
H37 H 0.187215 0.039948 0.940157 0.03 Uiso 1 1 calc R U . . .
C38 C 0.3290(5) 0.1607(4) 0.9206(2) 0.0183(10) Uani 1 1 d . . . . .
C39 C 0.1077(5) 0.2786(4) 0.8448(2) 0.0230(11) Uani 1 1 d . . . . .
C40 C 0.0013(6) 0.1860(5) 0.8594(3) 0.0413(15) Uani 1 1 d . . . . .
H40A H 0.045596 0.11088 0.87191 0.062 Uiso 1 1 calc R U . . .
H40B H -0.042483 0.191458 0.82147 0.062 Uiso 1 1 calc R U . . .
H40C H -0.065843 0.197572 0.894094 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2173(5) 0.2619(5) 0.7904(2) 0.0333(13) Uani 1 1 d . . . . .
H41A H 0.283469 0.320034 0.782502 0.05 Uiso 1 1 calc R U . . .
H41B H 0.175723 0.268305 0.751704 0.05 Uiso 1 1 calc R U . . .
H41C H 0.261655 0.186783 0.80276 0.05 Uiso 1 1 calc R U . . .
C42 C 0.0356(5) 0.3960(4) 0.8217(2) 0.0291(12) Uani 1 1 d . . . . .
H42A H -0.031198 0.410616 0.855783 0.044 Uiso 1 1 calc R U . . .
H42B H -0.008895 0.396395 0.784614 0.044 Uiso 1 1 calc R U . . .
H42C H 0.101336 0.455018 0.810157 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0947(5) 0.2626(4) 0.9942(2) 0.0208(11) Uani 1 1 d . . . . .
C44 C 0.1838(5) 0.2911(4) 1.0404(2) 0.0256(11) Uani 1 1 d . . . . .
H44A H 0.265029 0.24161 1.042238 0.038 Uiso 1 1 calc R U . . .
H44B H 0.133882 0.279326 1.082886 0.038 Uiso 1 1 calc R U . . .
H44C H 0.208489 0.370255 1.02519 0.038 Uiso 1 1 calc R U . . .
C45 C -0.0288(5) 0.3493(4) 0.9868(2) 0.0268(12) Uani 1 1 d . . . . .
H45A H 0.002202 0.425134 0.965481 0.04 Uiso 1 1 calc R U . . .
H45B H -0.075517 0.349894 1.028841 0.04 Uiso 1 1 calc R U . . .
H45C H -0.090025 0.326984 0.961515 0.04 Uiso 1 1 calc R U . . .
C46 C 0.0402(6) 0.1406(4) 1.0257(2) 0.0338(13) Uani 1 1 d . . . . .
H46A H -0.014887 0.119668 0.997277 0.051 Uiso 1 1 calc R U . . .
H46B H -0.01411 0.141072 1.066151 0.051 Uiso 1 1 calc R U . . .
H46C H 0.115728 0.085595 1.033209 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2401(5) 0.7401(4) 0.8305(2) 0.0170(10) Uani 1 1 d . . . . .
C48 C 0.1103(5) 0.7035(4) 0.8276(2) 0.0185(10) Uani 1 1 d . . . . .
H48 H 0.085382 0.628804 0.848708 0.022 Uiso 1 1 calc R U . . .
C49 C 0.0207(5) 0.7800(4) 0.7929(2) 0.0231(11) Uani 1 1 d . . . . .
C50 C 0.0512(6) 0.8926(4) 0.7600(2) 0.0279(12) Uani 1 1 d . . . . .
H50 H -0.010854 0.943166 0.736652 0.033 Uiso 1 1 calc R U . . .
C51 C 0.1802(6) 0.9239(4) 0.7644(2) 0.0305(13) Uani 1 1 d . . . . .
C52 C 0.2740(5) 0.8526(4) 0.7982(2) 0.0235(11) Uani 1 1 d . . . . .
H52 H 0.359482 0.878699 0.799651 0.028 Uiso 1 1 calc R U . . .
AU2 Au 0.29216(2) 0.46219(2) 0.89224(2) 0.01576(5) Uani 1 1 d . . . . .
F3 F -0.1048(3) 0.7439(3) 0.79061(13) 0.0347(7) Uani 1 1 d . . . . .
F4 F 0.2163(4) 1.0321(2) 0.73151(16) 0.0525(10) Uani 1 1 d . . . . .
P2 P 0.20381(12) 0.28365(10) 0.91437(5) 0.0161(3) Uani 1 1 d . . . . .
S2 S 0.36487(12) 0.64821(10) 0.87237(6) 0.0214(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 C6 1.383(6) . ?
C1 C2 1.389(6) . ?
C1 H1 0.93 . ?
C2 C3 1.392(6) . ?
C2 H2 0.93 . ?
C3 C4 1.363(6) . ?
C3 H3 0.93 . ?
C4 C5 1.392(6) . ?
C4 H4 0.93 . ?
C5 C6 1.392(6) . ?
C5 H5 0.93 . ?
C6 C7 1.510(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.403(6) . ?
C8 C9 1.371(6) . ?
C8 H8 0.93 . ?
C9 C10 1.377(6) . ?
C9 H9 0.93 . ?
C10 C11 1.373(7) . ?
C10 H10 0.93 . ?
C11 C12 1.403(6) . ?
C11 H11 0.93 . ?
C12 P1 1.837(5) . ?
C13 C15 1.528(6) . ?
C13 C14 1.536(6) . ?
C13 C16 1.537(6) . ?
C13 P1 1.881(4) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 C20 1.537(7) . ?
C17 C18 1.539(6) . ?
C17 C19 1.546(6) . ?
C17 P1 1.884(5) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C26 1.404(6) . ?
C21 C22 1.410(6) . ?
C21 S1 1.752(5) . ?
C22 C23 1.353(6) . ?
C22 H22 0.93 . ?
C23 C24 1.374(6) . ?
C23 F1 1.376(5) . ?
C24 C25 1.390(7) . ?
C24 H24 0.93 . ?
C25 C26 1.360(7) . ?
C25 F2 1.367(5) . ?
C26 H26 0.93 . ?
AU1 P1 2.2784(11) . ?
AU1 S1 2.3093(11) . ?
C27 C28 1.383(7) . ?
C27 C32 1.392(6) . ?
C27 H27 0.93 . ?
C28 C29 1.389(7) . ?
C28 H28 0.93 . ?
C29 C30 1.391(7) . ?
C29 H29 0.93 . ?
C30 C31 1.386(7) . ?
C30 H30 0.93 . ?
C31 C32 1.389(6) . ?
C31 H31 0.93 . ?
C32 C33 1.498(7) . ?
C33 C38 1.401(6) . ?
C33 C34 1.416(6) . ?
C34 C35 1.370(7) . ?
C34 H34 0.93 . ?
C35 C36 1.364(7) . ?
C35 H35 0.93 . ?
C36 C37 1.382(6) . ?
C36 H36 0.93 . ?
C37 C38 1.398(7) . ?
C37 H37 0.93 . ?
C38 P2 1.839(4) . ?
C39 C42 1.522(6) . ?
C39 C41 1.527(6) . ?
C39 C40 1.532(7) . ?
C39 P2 1.893(4) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 C44 1.529(6) . ?
C43 C45 1.539(6) . ?
C43 C46 1.550(7) . ?
C43 P2 1.869(5) . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 C52 1.393(6) . ?
C47 C48 1.402(6) . ?
C47 S2 1.768(4) . ?
C48 C49 1.373(6) . ?
C48 H48 0.93 . ?
C49 F3 1.356(5) . ?
C49 C50 1.389(7) . ?
C50 C51 1.379(7) . ?
C50 H50 0.93 . ?
C51 F4 1.357(6) . ?
C51 C52 1.365(6) . ?
C52 H52 0.93 . ?
AU2 P2 2.2847(12) . ?
AU2 S2 2.3115(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
C6 C1 C2 120.7(4) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 C7 121.9(4) . . ?
C5 C6 C7 119.2(4) . . ?
C8 C7 C12 119.4(4) . . ?
C8 C7 C6 116.4(4) . . ?
C12 C7 C6 124.1(4) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119 . . ?
C12 C11 H11 119 . . ?
C7 C12 C11 117.6(4) . . ?
C7 C12 P1 123.5(3) . . ?
C11 C12 P1 118.6(3) . . ?
C15 C13 C14 110.3(4) . . ?
C15 C13 C16 107.4(4) . . ?
C14 C13 C16 109.1(4) . . ?
C15 C13 P1 105.5(3) . . ?
C14 C13 P1 108.2(3) . . ?
C16 C13 P1 116.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 107.1(4) . . ?
C20 C17 C19 106.7(4) . . ?
C18 C17 C19 110.3(4) . . ?
C20 C17 P1 108.9(3) . . ?
C18 C17 P1 117.2(3) . . ?
C19 C17 P1 106.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.2(4) . . ?
C26 C21 S1 118.4(3) . . ?
C22 C21 S1 124.4(3) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 125.0(4) . . ?
C22 C23 F1 118.1(4) . . ?
C24 C23 F1 116.9(4) . . ?
C23 C24 C25 113.9(4) . . ?
C23 C24 H24 123 . . ?
C25 C24 H24 123 . . ?
C26 C25 F2 118.8(4) . . ?
C26 C25 C24 124.6(4) . . ?
F2 C25 C24 116.6(4) . . ?
C25 C26 C21 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
P1 AU1 S1 174.83(4) . . ?
C12 P1 C13 105.44(19) . . ?
C12 P1 C17 106.5(2) . . ?
C13 P1 C17 113.8(2) . . ?
C12 P1 AU1 114.43(14) . . ?
C13 P1 AU1 109.94(14) . . ?
C17 P1 AU1 106.83(14) . . ?
C21 S1 AU1 104.75(15) . . ?
C28 C27 C32 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C32 C27 H27 119.9 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 119.6(5) . . ?
C31 C32 C33 121.3(4) . . ?
C27 C32 C33 119.0(4) . . ?
C38 C33 C34 117.4(5) . . ?
C38 C33 C32 126.4(4) . . ?
C34 C33 C32 116.2(4) . . ?
C35 C34 C33 121.9(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 122.1(5) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 119.0(4) . . ?
C37 C38 P2 118.4(4) . . ?
C33 C38 P2 122.4(3) . . ?
C42 C39 C41 107.6(4) . . ?
C42 C39 C40 108.1(4) . . ?
C41 C39 C40 110.9(4) . . ?
C42 C39 P2 108.5(3) . . ?
C41 C39 P2 105.4(3) . . ?
C40 C39 P2 116.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 109.1(4) . . ?
C44 C43 C46 107.6(4) . . ?
C45 C43 C46 107.9(4) . . ?
C44 C43 P2 105.6(3) . . ?
C45 C43 P2 108.8(3) . . ?
C46 C43 P2 117.5(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 119.0(4) . . ?
C52 C47 S2 118.3(4) . . ?
C48 C47 S2 122.7(3) . . ?
C49 C48 C47 118.8(4) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
F3 C49 C48 118.3(4) . . ?
F3 C49 C50 118.0(4) . . ?
C48 C49 C50 123.7(5) . . ?
C51 C50 C49 115.1(4) . . ?
C51 C50 H50 122.5 . . ?
C49 C50 H50 122.5 . . ?
F4 C51 C52 118.4(5) . . ?
F4 C51 C50 117.3(4) . . ?
C52 C51 C50 124.3(5) . . ?
C51 C52 C47 119.1(5) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
P2 AU2 S2 175.56(4) . . ?
C38 P2 C43 107.3(2) . . ?
C38 P2 C39 104.8(2) . . ?
C43 P2 C39 113.9(2) . . ?
C38 P2 AU2 115.97(16) . . ?
C43 P2 AU2 107.08(16) . . ?
C39 P2 AU2 107.92(16) . . ?
C47 S2 AU2 106.40(16) . . ?

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 1.4(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C2 C1 C6 C5 -2.7(7) . . . . ?
C2 C1 C6 C7 -176.2(4) . . . . ?
C4 C5 C6 C1 2.4(7) . . . . ?
C4 C5 C6 C7 176.0(4) . . . . ?
C1 C6 C7 C8 101.0(5) . . . . ?
C5 C6 C7 C8 -72.4(6) . . . . ?
C1 C6 C7 C12 -79.1(6) . . . . ?
C5 C6 C7 C12 107.5(5) . . . . ?
C12 C7 C8 C9 -0.4(7) . . . . ?
C6 C7 C8 C9 179.5(4) . . . . ?
C7 C8 C9 C10 2.5(7) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C8 C7 C12 C11 -1.6(6) . . . . ?
C6 C7 C12 C11 178.5(4) . . . . ?
C8 C7 C12 P1 172.0(3) . . . . ?
C6 C7 C12 P1 -7.9(6) . . . . ?
C10 C11 C12 C7 1.6(6) . . . . ?
C10 C11 C12 P1 -172.3(3) . . . . ?
C26 C21 C22 C23 -1.0(6) . . . . ?
S1 C21 C22 C23 -179.1(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C21 C22 C23 F1 -179.0(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
F1 C23 C24 C25 179.5(4) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C23 C24 C25 F2 179.3(4) . . . . ?
F2 C25 C26 C21 -179.6(4) . . . . ?
C24 C25 C26 C21 -0.3(8) . . . . ?
C22 C21 C26 C25 0.8(7) . . . . ?
S1 C21 C26 C25 179.0(4) . . . . ?
C7 C12 P1 C13 115.7(4) . . . . ?
C11 C12 P1 C13 -70.7(4) . . . . ?
C7 C12 P1 C17 -123.0(4) . . . . ?
C11 C12 P1 C17 50.6(4) . . . . ?
C7 C12 P1 AU1 -5.2(4) . . . . ?
C11 C12 P1 AU1 168.4(3) . . . . ?
C15 C13 P1 C12 -65.6(3) . . . . ?
C14 C13 P1 C12 176.4(3) . . . . ?
C16 C13 P1 C12 53.3(4) . . . . ?
C15 C13 P1 C17 178.1(3) . . . . ?
C14 C13 P1 C17 60.0(4) . . . . ?
C16 C13 P1 C17 -63.1(4) . . . . ?
C15 C13 P1 AU1 58.3(3) . . . . ?
C14 C13 P1 AU1 -59.8(3) . . . . ?
C16 C13 P1 AU1 177.1(3) . . . . ?
C20 C17 P1 C12 158.0(3) . . . . ?
C18 C17 P1 C12 -80.3(4) . . . . ?
C19 C17 P1 C12 43.5(3) . . . . ?
C20 C17 P1 C13 -86.2(3) . . . . ?
C18 C17 P1 C13 35.5(4) . . . . ?
C19 C17 P1 C13 159.2(3) . . . . ?
C20 C17 P1 AU1 35.3(3) . . . . ?
C18 C17 P1 AU1 157.0(3) . . . . ?
C19 C17 P1 AU1 -79.2(3) . . . . ?
C26 C21 S1 AU1 159.6(3) . . . . ?
C22 C21 S1 AU1 -22.3(4) . . . . ?
C32 C27 C28 C29 0.5(7) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C27 2.0(6) . . . . ?
C30 C31 C32 C33 177.0(4) . . . . ?
C28 C27 C32 C31 -2.1(6) . . . . ?
C28 C27 C32 C33 -177.2(4) . . . . ?
C31 C32 C33 C38 75.2(6) . . . . ?
C27 C32 C33 C38 -109.7(5) . . . . ?
C31 C32 C33 C34 -105.8(5) . . . . ?
C27 C32 C33 C34 69.2(5) . . . . ?
C38 C33 C34 C35 -1.1(7) . . . . ?
C32 C33 C34 C35 179.9(4) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 C37 1.5(7) . . . . ?
C35 C36 C37 C38 0.0(7) . . . . ?
C36 C37 C38 C33 -2.0(7) . . . . ?
C36 C37 C38 P2 171.9(4) . . . . ?
C34 C33 C38 C37 2.5(6) . . . . ?
C32 C33 C38 C37 -178.6(4) . . . . ?
C34 C33 C38 P2 -171.2(3) . . . . ?
C32 C33 C38 P2 7.8(6) . . . . ?
C52 C47 C48 C49 -0.1(7) . . . . ?
S2 C47 C48 C49 -178.7(3) . . . . ?
C47 C48 C49 F3 -179.7(4) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
F3 C49 C50 C51 179.9(4) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C49 C50 C51 F4 178.2(4) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
F4 C51 C52 C47 -178.0(4) . . . . ?
C50 C51 C52 C47 0.4(8) . . . . ?
C48 C47 C52 C51 -0.2(7) . . . . ?
S2 C47 C52 C51 178.5(4) . . . . ?
C37 C38 P2 C43 63.3(4) . . . . ?
C33 C38 P2 C43 -123.0(4) . . . . ?
C37 C38 P2 C39 -58.2(4) . . . . ?
C33 C38 P2 C39 115.5(4) . . . . ?
C37 C38 P2 AU2 -177.1(3) . . . . ?
C33 C38 P2 AU2 -3.4(4) . . . . ?
C44 C43 P2 C38 74.4(3) . . . . ?
C45 C43 P2 C38 -168.6(3) . . . . ?
C46 C43 P2 C38 -45.6(4) . . . . ?
C44 C43 P2 C39 -170.1(3) . . . . ?
C45 C43 P2 C39 -53.0(4) . . . . ?
C46 C43 P2 C39 70.0(4) . . . . ?
C44 C43 P2 AU2 -50.8(3) . . . . ?
C45 C43 P2 AU2 66.2(3) . . . . ?
C46 C43 P2 AU2 -170.8(3) . . . . ?
C42 C39 P2 C38 -161.8(3) . . . . ?
C41 C39 P2 C38 -46.9(4) . . . . ?
C40 C39 P2 C38 76.3(4) . . . . ?
C42 C39 P2 C43 81.1(4) . . . . ?
C41 C39 P2 C43 -163.9(3) . . . . ?
C40 C39 P2 C43 -40.8(5) . . . . ?
C42 C39 P2 AU2 -37.7(4) . . . . ?
C41 C39 P2 AU2 77.3(3) . . . . ?
C40 C39 P2 AU2 -159.6(4) . . . . ?
C52 C47 S2 AU2 -163.9(3) . . . . ?
C48 C47 S2 AU2 14.7(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
C19 H19B S2_$1 0.96 3.02 3.978(5) 175.5 2_666
C15 H15B F1_$1 0.96 2.54 3.418(5) 152.9 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_aug-02
_database_code_depnum_ccdc_archive 'CCDC 1532197'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T18:24:15-00:00
_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         'C21 H27 Au F3 P S'
_chemical_formula_sum            'C21 H27 Au F3 P S'
_chemical_formula_weight         596.42

#----------------------------------------------------------------------------#
#                   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                   10.4259(4)
_cell_length_b                   18.4324(6)
_cell_length_c                   11.9129(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.150(4)
_cell_angle_gamma                90
_cell_volume                     2199.01(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4379
_cell_measurement_theta_min      3.561
_cell_measurement_theta_max      29.336

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4845
_exptl_crystal_size_mid          0.4246
_exptl_crystal_size_min          0.207
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -17 0.2112
12 -14 0 0.109
10 -6 -14 0.2257
12 12 0 0.1035
-12 -12 0 0.1035
-5 24 1 0.2128
-2 2 17 0.2112


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

_exptl_absorpt_coefficient_mu    6.886
_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  0.123
_exptl_absorpt_correction_T_max  0.29

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

_diffrn_ambient_temperature      100(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      0.0695547
_diffrn_orient_matrix_ub_12      0.0068517
_diffrn_orient_matrix_ub_13      0.0130617
_diffrn_orient_matrix_ub_21      0.0133041
_diffrn_orient_matrix_ub_22      -0.0333269
_diffrn_orient_matrix_ub_23      0.0308225
_diffrn_orient_matrix_ub_31      0.0020249
_diffrn_orient_matrix_ub_32      -0.0179851
_diffrn_orient_matrix_ub_33      -0.052107
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_number            11088
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.561
_diffrn_reflns_theta_max         29.336
_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             5159
_reflns_number_gt                4353
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0214P)²+0.0549P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5159
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.158

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

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 0.47497(2) 0.20672(2) 0.70133(2) 0.01844(7) Uani 1 1 d . . . . .
C1 C 0.4269(5) 0.0217(3) 0.7231(4) 0.0149(10) Uani 1 1 d . . . . .
C2 C 0.3510(5) -0.0414(3) 0.7242(4) 0.0191(11) Uani 1 1 d . . . . .
H2 H 0.261015 -0.036658 0.726546 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4033(5) -0.1095(3) 0.7219(4) 0.0223(11) Uani 1 1 d . . . . .
H3 H 0.349116 -0.151048 0.721478 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5327(6) -0.1178(3) 0.7204(4) 0.0264(12) Uani 1 1 d . . . . .
H4 H 0.568761 -0.164971 0.718263 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6114(6) -0.0568(3) 0.7219(4) 0.0228(12) Uani 1 1 d . . . . .
H5 H 0.702567 -0.062812 0.724079 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5593(5) 0.0133(3) 0.7203(4) 0.0154(10) Uani 1 1 d . . . . .
C7 C 0.6525(5) 0.0740(3) 0.7138(4) 0.0177(10) Uani 1 1 d . . . . .
C8 C 0.6560(5) 0.0998(3) 0.6037(4) 0.0207(11) Uani 1 1 d . . . . .
H8 H 0.596502 0.080599 0.534701 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7453(5) 0.1525(3) 0.5963(5) 0.0276(12) Uani 1 1 d . . . . .
H9 H 0.746409 0.169948 0.521503 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8335(6) 0.1809(3) 0.6944(5) 0.0322(14) Uani 1 1 d . . . . .
H10 H 0.893727 0.218205 0.687586 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8339(6) 0.1548(4) 0.8027(5) 0.0363(15) Uani 1 1 d . . . . .
H11 H 0.895845 0.173314 0.87091 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7446(5) 0.1018(3) 0.8120(4) 0.0275(13) Uani 1 1 d . . . . .
H12 H 0.745834 0.083926 0.887078 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3236(5) 0.1171(3) 0.8762(4) 0.0198(11) Uani 1 1 d . . . . .
C14 C 0.2497(6) 0.0548(3) 0.9131(4) 0.0323(14) Uani 1 1 d . . . . .
H14A H 0.299187 0.009637 0.91311 0.048 Uiso 1 1 calc R U . . .
H14B H 0.16043 0.0505 0.858288 0.048 Uiso 1 1 calc R U . . .
H14C H 0.241516 0.064031 0.991876 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4651(6) 0.1202(4) 0.9602(4) 0.0341(14) Uani 1 1 d . . . . .
H15A H 0.459568 0.126843 1.040337 0.051 Uiso 1 1 calc R U . . .
H15B H 0.513936 0.160904 0.938768 0.051 Uiso 1 1 calc R U . . .
H15C H 0.511993 0.074768 0.955058 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2524(6) 0.1885(3) 0.8859(5) 0.0322(14) Uani 1 1 d . . . . .
H16A H 0.158287 0.184842 0.841003 0.048 Uiso 1 1 calc R U . . .
H16B H 0.294824 0.228146 0.854677 0.048 Uiso 1 1 calc R U . . .
H16C H 0.258379 0.198101 0.96806 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1917(5) 0.1120(3) 0.6026(4) 0.0215(11) Uani 1 1 d . . . . .
C18 C 0.2340(6) 0.0840(4) 0.4970(4) 0.0352(15) Uani 1 1 d . . . . .
H18A H 0.252092 0.031854 0.505787 0.053 Uiso 1 1 calc R U . . .
H18B H 0.314831 0.109517 0.492338 0.053 Uiso 1 1 calc R U . . .
H18C H 0.162064 0.092816 0.425379 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0743(5) 0.0692(3) 0.6202(5) 0.0275(12) Uani 1 1 d . . . . .
H19A H -0.003909 0.076749 0.553086 0.041 Uiso 1 1 calc R U . . .
H19B H 0.05417 0.085811 0.691586 0.041 Uiso 1 1 calc R U . . .
H19C H 0.0969 0.017506 0.627246 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1459(5) 0.1923(3) 0.5776(5) 0.0279(13) Uani 1 1 d . . . . .
H20A H 0.215845 0.219968 0.556167 0.042 Uiso 1 1 calc R U . . .
H20B H 0.12947 0.213537 0.647723 0.042 Uiso 1 1 calc R U . . .
H20C H 0.063573 0.193915 0.513125 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4708(6) 0.3755(3) 0.6804(5) 0.0307(13) Uani 1 1 d . . . . .
F1 F 0.5202(4) 0.4427(2) 0.6695(4) 0.0664(12) Uani 1 1 d . . . . .
F2 F 0.4334(3) 0.3775(2) 0.7788(3) 0.0444(10) Uani 1 1 d . . . . .
F3 F 0.3538(4) 0.3714(2) 0.5945(3) 0.0474(10) Uani 1 1 d . . . . .
P4 P 0.34984(12) 0.11084(7) 0.72707(10) 0.0149(3) Uani 1 1 d . . . . .
S1 S 0.58844(15) 0.30968(8) 0.67362(14) 0.0310(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
AU1 P4 2.2675(13) . ?
AU1 S1 2.3082(14) . ?
C1 C6 1.399(7) . ?
C1 C2 1.409(7) . ?
C1 P4 1.836(5) . ?
C2 C3 1.372(7) . ?
C2 H2 0.95 . ?
C3 C4 1.363(8) . ?
C3 H3 0.95 . ?
C4 C5 1.390(8) . ?
C4 H4 0.95 . ?
C5 C6 1.400(7) . ?
C5 H5 0.95 . ?
C6 C7 1.497(7) . ?
C7 C12 1.389(7) . ?
C7 C8 1.405(7) . ?
C8 C9 1.365(7) . ?
C8 H8 0.95 . ?
C9 C10 1.375(8) . ?
C9 H9 0.95 . ?
C10 C11 1.375(8) . ?
C10 H10 0.95 . ?
C11 C12 1.375(8) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.514(7) . ?
C13 C16 1.530(8) . ?
C13 C15 1.536(7) . ?
C13 P4 1.875(5) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C19 1.519(8) . ?
C17 C18 1.533(7) . ?
C17 C20 1.558(8) . ?
C17 P4 1.887(5) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 F2 1.335(6) . ?
C21 F3 1.359(6) . ?
C21 F1 1.361(7) . ?
C21 S1 1.743(6) . ?

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
P4 AU1 S1 175.72(5) . . ?
C6 C1 C2 118.1(4) . . ?
C6 C1 P4 122.7(4) . . ?
C2 C1 P4 119.2(4) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 C7 125.3(4) . . ?
C5 C6 C7 115.8(4) . . ?
C12 C7 C8 118.0(5) . . ?
C12 C7 C6 122.6(4) . . ?
C8 C7 C6 119.2(4) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C14 C13 C16 109.4(4) . . ?
C14 C13 C15 108.2(5) . . ?
C16 C13 C15 108.5(5) . . ?
C14 C13 P4 116.7(3) . . ?
C16 C13 P4 109.0(3) . . ?
C15 C13 P4 104.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.4(5) . . ?
C19 C17 C20 107.7(4) . . ?
C18 C17 C20 107.8(4) . . ?
C19 C17 P4 116.6(4) . . ?
C18 C17 P4 104.7(3) . . ?
C20 C17 P4 108.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F2 C21 F3 104.0(4) . . ?
F2 C21 F1 105.6(5) . . ?
F3 C21 F1 105.3(5) . . ?
F2 C21 S1 116.2(4) . . ?
F3 C21 S1 114.9(4) . . ?
F1 C21 S1 109.8(4) . . ?
C1 P4 C13 105.1(2) . . ?
C1 P4 C17 106.4(2) . . ?
C13 P4 C17 114.7(2) . . ?
C1 P4 AU1 114.96(16) . . ?
C13 P4 AU1 108.75(17) . . ?
C17 P4 AU1 107.14(18) . . ?
C21 S1 AU1 99.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(6) . . . . ?
P4 C1 C2 C3 -179.7(3) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -2.6(7) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
P4 C1 C6 C5 177.6(3) . . . . ?
C2 C1 C6 C7 177.3(4) . . . . ?
P4 C1 C6 C7 -3.5(6) . . . . ?
C4 C5 C6 C1 3.2(7) . . . . ?
C4 C5 C6 C7 -175.9(4) . . . . ?
C1 C6 C7 C12 97.0(6) . . . . ?
C5 C6 C7 C12 -84.0(6) . . . . ?
C1 C6 C7 C8 -88.8(6) . . . . ?
C5 C6 C7 C8 90.2(5) . . . . ?
C12 C7 C8 C9 -2.2(7) . . . . ?
C6 C7 C8 C9 -176.7(5) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C11 1.2(9) . . . . ?
C9 C10 C11 C12 -1.4(9) . . . . ?
C10 C11 C12 C7 -0.3(9) . . . . ?
C8 C7 C12 C11 2.1(8) . . . . ?
C6 C7 C12 C11 176.4(5) . . . . ?
C6 C1 P4 C13 -111.2(4) . . . . ?
C2 C1 P4 C13 68.0(4) . . . . ?
C6 C1 P4 C17 126.7(4) . . . . ?
C2 C1 P4 C17 -54.0(4) . . . . ?
C6 C1 P4 AU1 8.3(4) . . . . ?
C2 C1 P4 AU1 -172.5(3) . . . . ?
C14 C13 P4 C1 -52.4(5) . . . . ?
C16 C13 P4 C1 -177.0(4) . . . . ?
C15 C13 P4 C1 67.1(4) . . . . ?
C14 C13 P4 C17 64.1(5) . . . . ?
C16 C13 P4 C17 -60.5(4) . . . . ?
C15 C13 P4 C17 -176.4(4) . . . . ?
C14 C13 P4 AU1 -176.0(4) . . . . ?
C16 C13 P4 AU1 59.4(4) . . . . ?
C15 C13 P4 AU1 -56.5(4) . . . . ?
C19 C17 P4 C1 75.6(4) . . . . ?
C18 C17 P4 C1 -47.9(4) . . . . ?
C20 C17 P4 C1 -162.8(3) . . . . ?
C19 C17 P4 C13 -40.1(5) . . . . ?
C18 C17 P4 C13 -163.6(4) . . . . ?
C20 C17 P4 C13 81.5(4) . . . . ?
C19 C17 P4 AU1 -160.9(3) . . . . ?
C18 C17 P4 AU1 75.5(4) . . . . ?
C20 C17 P4 AU1 -39.3(4) . . . . ?
F2 C21 S1 AU1 58.3(4) . . . . ?
F3 C21 S1 AU1 -63.5(4) . . . . ?
F1 C21 S1 AU1 178.1(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
C2 H2 F2_$1 0.95 2.56 3.311(6) 136.4 2_546
C18 H18C F2_$2 0.98 2.59 3.542(6) 163.6 4_565


# 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_khcop
_database_code_depnum_ccdc_archive 'CCDC 1532193'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T15:34:46-00:00
_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         'C26 H30 Au F2 P S'
_chemical_formula_sum            'C26 H30 Au F2 P S'
_chemical_formula_weight         640.49

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

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

_cell_length_a                   13.3235(8)
_cell_length_b                   12.9471(6)
_cell_length_c                   15.1958(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.518(7)
_cell_angle_gamma                90
_cell_volume                     2513.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3302
_cell_measurement_theta_min      3.4439
_cell_measurement_theta_max      29.329

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-19 0 9 0.131
19 0 -9 0.131
-2 17 -7 0.1545
2 -17 7 0.1545
-9 15 -3 0.1459
9 -15 3 0.1459
-1 0 -20 0.0606
1 0 20 0.0606
4 16 7 0.1545
-4 -16 -7 0.1545
-11 -1 -13 0.0235
11 1 13 0.0235


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

_exptl_absorpt_coefficient_mu    6.026
_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  0.272
_exptl_absorpt_correction_T_max  0.779
_shelx_estimated_absorpt_T_min   0.234
_shelx_estimated_absorpt_T_max   0.753

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

_diffrn_ambient_temperature      298(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      0.0332634
_diffrn_orient_matrix_ub_12      0.018475
_diffrn_orient_matrix_ub_13      0.0421823
_diffrn_orient_matrix_ub_21      0.0444465
_diffrn_orient_matrix_ub_22      -0.0149253
_diffrn_orient_matrix_ub_23      -0.0138462
_diffrn_orient_matrix_ub_31      0.0009597
_diffrn_orient_matrix_ub_32      0.0493804
_diffrn_orient_matrix_ub_33      -0.0199707
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_number            13387
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.865
_reflns_Friedel_coverage         0
_reflns_number_total             5974
_reflns_number_gt                4059
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0211P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5974
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   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 0.2971(4) 0.3472(4) 0.1371(4) 0.0537(13) Uani 1 1 d . . . . .
C2 C 0.3606(5) 0.3643(5) 0.0811(4) 0.0715(16) Uani 1 1 d . . . . .
C3 C 0.4374(5) 0.2956(7) 0.0721(5) 0.091(2) Uani 1 1 d . . . . .
H3 H 0.47794 0.308798 0.032644 0.11 Uiso 1 1 calc R U . . .
C4 C 0.4502(6) 0.2101(6) 0.1227(6) 0.097(2) Uani 1 1 d . . . . .
C5 C 0.3943(5) 0.1879(5) 0.1810(5) 0.0824(18) Uani 1 1 d . . . . .
H5 H 0.407135 0.12739 0.215397 0.099 Uiso 1 1 calc R U . . .
C6 C 0.3184(4) 0.2549(4) 0.1894(4) 0.0649(15) Uani 1 1 d . . . . .
H6 H 0.279996 0.239749 0.230182 0.078 Uiso 1 1 calc R U . . .
C7 C -0.1507(4) 0.1670(3) 0.0735(3) 0.0462(11) Uani 1 1 d . . . . .
C8 C -0.1269(4) 0.1655(3) -0.0099(3) 0.0444(11) Uani 1 1 d . . . . .
C9 C -0.0399(4) 0.2214(3) -0.0312(3) 0.0451(11) Uani 1 1 d . . . . .
C10 C 0.0529(4) 0.1719(4) -0.0286(4) 0.0593(14) Uani 1 1 d . . . . .
H10 H 0.063231 0.104032 -0.007795 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1303(5) 0.2218(5) -0.0563(4) 0.0754(17) Uani 1 1 d . . . . .
H11 H 0.192079 0.18743 -0.054758 0.091 Uiso 1 1 calc R U . . .
C12 C 0.1161(5) 0.3223(5) -0.0862(4) 0.0728(16) Uani 1 1 d . . . . .
H12 H 0.168573 0.35629 -0.104155 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0264(5) 0.3712(4) -0.0895(4) 0.0698(16) Uani 1 1 d . . . . .
H13 H 0.017168 0.439124 -0.110005 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0530(4) 0.3224(3) -0.0629(3) 0.0573(13) Uani 1 1 d . . . . .
H14 H -0.114929 0.357373 -0.066222 0.069 Uiso 1 1 calc R U . . .
C15 C -0.1918(5) 0.1084(4) -0.0828(4) 0.0636(14) Uani 1 1 d . . . . .
H15 H -0.177121 0.106926 -0.139029 0.076 Uiso 1 1 calc R U . . .
C16 C -0.2764(5) 0.0547(4) -0.0722(5) 0.0810(18) Uani 1 1 d . . . . .
H16 H -0.318138 0.017305 -0.121384 0.097 Uiso 1 1 calc R U . . .
C17 C -0.2999(5) 0.0554(4) 0.0088(5) 0.0801(18) Uani 1 1 d . . . . .
H17 H -0.357426 0.018848 0.015322 0.096 Uiso 1 1 calc R U . . .
C18 C -0.2381(4) 0.1106(4) 0.0811(4) 0.0640(14) Uani 1 1 d . . . . .
H18 H -0.254453 0.110792 0.136715 0.077 Uiso 1 1 calc R U . . .
C19 C -0.0108(4) 0.1349(4) 0.2599(4) 0.0572(13) Uani 1 1 d . . . . .
C20 C 0.0621(5) 0.1866(4) 0.3450(4) 0.090(2) Uani 1 1 d . . . . .
H20A H 0.108088 0.23349 0.326424 0.135 Uiso 1 1 calc R U . . .
H20B H 0.102718 0.134762 0.38464 0.135 Uiso 1 1 calc R U . . .
H20C H 0.021119 0.223952 0.377079 0.135 Uiso 1 1 calc R U . . .
C21 C 0.0555(5) 0.0713(4) 0.2133(4) 0.0812(18) Uani 1 1 d . . . . .
H21A H 0.010826 0.037437 0.160381 0.122 Uiso 1 1 calc R U . . .
H21B H 0.094204 0.020465 0.255473 0.122 Uiso 1 1 calc R U . . .
H21C H 0.103327 0.115903 0.194723 0.122 Uiso 1 1 calc R U . . .
C22 C -0.0865(5) 0.0633(5) 0.2895(5) 0.104(2) Uani 1 1 d . . . . .
H22A H -0.130592 0.103482 0.316589 0.155 Uiso 1 1 calc R U . . .
H22B H -0.047508 0.01447 0.333622 0.155 Uiso 1 1 calc R U . . .
H22C H -0.129005 0.027128 0.236928 0.155 Uiso 1 1 calc R U . . .
C23 C -0.1639(4) 0.3276(3) 0.2089(4) 0.0558(13) Uani 1 1 d . . . . .
C24 C -0.2223(5) 0.3850(5) 0.1220(4) 0.091(2) Uani 1 1 d . . . . .
H24A H -0.173011 0.41143 0.092247 0.137 Uiso 1 1 calc R U . . .
H24B H -0.26092 0.441292 0.137675 0.137 Uiso 1 1 calc R U . . .
H24C H -0.269776 0.338586 0.081336 0.137 Uiso 1 1 calc R U . . .
C25 C -0.2423(6) 0.2793(5) 0.2530(6) 0.105(2) Uani 1 1 d . . . . .
H25A H -0.291174 0.237562 0.208573 0.158 Uiso 1 1 calc R U . . .
H25B H -0.279434 0.332951 0.274271 0.158 Uiso 1 1 calc R U . . .
H25C H -0.205771 0.23702 0.303951 0.158 Uiso 1 1 calc R U . . .
C26 C -0.0984(5) 0.4066(5) 0.2771(5) 0.099(2) Uani 1 1 d . . . . .
H26A H -0.065876 0.37296 0.334419 0.149 Uiso 1 1 calc R U . . .
H26B H -0.143123 0.460951 0.286772 0.149 Uiso 1 1 calc R U . . .
H26C H -0.045487 0.435077 0.252622 0.149 Uiso 1 1 calc R U . . .
AU1 Au 0.06312(2) 0.33344(2) 0.15287(2) 0.04574(7) Uani 1 1 d . . . . .
F1 F 0.3465(3) 0.4514(3) 0.0314(3) 0.1092(12) Uani 1 1 d . . . . .
F2 F 0.5258(4) 0.1422(4) 0.1133(4) 0.164(2) Uani 1 1 d . . . . .
P1 P -0.07141(10) 0.23762(8) 0.17383(8) 0.0434(3) Uani 1 1 d . . . . .
S1 S 0.20116(11) 0.43626(9) 0.14533(11) 0.0637(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 1.379(7) . ?
C1 C6 1.418(7) . ?
C1 S1 1.752(5) . ?
C2 F1 1.341(6) . ?
C2 C3 1.392(9) . ?
C3 C4 1.331(9) . ?
C3 H3 0.93 . ?
C4 C5 1.340(9) . ?
C4 F2 1.374(7) . ?
C5 C6 1.366(7) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.391(6) . ?
C7 C18 1.408(6) . ?
C7 P1 1.833(5) . ?
C8 C15 1.406(7) . ?
C8 C9 1.479(6) . ?
C9 C10 1.382(6) . ?
C9 C14 1.386(6) . ?
C10 C11 1.382(7) . ?
C10 H10 0.93 . ?
C11 C12 1.372(7) . ?
C11 H11 0.93 . ?
C12 C13 1.342(8) . ?
C12 H12 0.93 . ?
C13 C14 1.387(7) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.372(8) . ?
C15 H15 0.93 . ?
C16 C17 1.354(8) . ?
C16 H16 0.93 . ?
C17 C18 1.372(7) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C21 1.522(7) . ?
C19 C22 1.529(7) . ?
C19 C20 1.532(8) . ?
C19 P1 1.879(5) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.523(8) . ?
C23 C25 1.527(7) . ?
C23 C26 1.538(8) . ?
C23 P1 1.880(4) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
AU1 P1 2.2755(11) . ?
AU1 S1 2.2994(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 114.9(5) . . ?
C2 C1 S1 121.7(4) . . ?
C6 C1 S1 123.3(4) . . ?
F1 C2 C1 118.1(6) . . ?
F1 C2 C3 118.1(6) . . ?
C1 C2 C3 123.7(6) . . ?
C4 C3 C2 116.9(6) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 123.8(7) . . ?
C3 C4 F2 116.7(8) . . ?
C5 C4 F2 119.5(8) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C18 118.5(4) . . ?
C8 C7 P1 122.6(3) . . ?
C18 C7 P1 119.0(4) . . ?
C7 C8 C15 118.4(4) . . ?
C7 C8 C9 126.1(4) . . ?
C15 C8 C9 115.5(4) . . ?
C10 C9 C14 118.1(4) . . ?
C10 C9 C8 121.1(4) . . ?
C14 C9 C8 120.5(4) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.9(5) . . ?
C9 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C16 C15 C8 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C8 C15 H15 119.4 . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C7 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C7 C18 H18 119.1 . . ?
C21 C19 C22 109.2(4) . . ?
C21 C19 C20 108.4(5) . . ?
C22 C19 C20 109.2(5) . . ?
C21 C19 P1 104.5(3) . . ?
C22 C19 P1 116.4(4) . . ?
C20 C19 P1 108.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 109.6(5) . . ?
C24 C23 C26 108.2(5) . . ?
C25 C23 C26 107.7(5) . . ?
C24 C23 P1 105.7(3) . . ?
C25 C23 P1 117.2(3) . . ?
C26 C23 P1 108.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 AU1 S1 174.63(5) . . ?
C7 P1 C19 104.9(2) . . ?
C7 P1 C23 106.0(2) . . ?
C19 P1 C23 115.3(2) . . ?
C7 P1 AU1 116.48(15) . . ?
C19 P1 AU1 106.48(17) . . ?
C23 P1 AU1 107.93(15) . . ?
C1 S1 AU1 103.43(16) . . ?

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 -178.4(5) . . . . ?
S1 C1 C2 F1 -0.7(7) . . . . ?
C6 C1 C2 C3 2.6(8) . . . . ?
S1 C1 C2 C3 -179.7(5) . . . . ?
F1 C2 C3 C4 179.6(6) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C2 C3 C4 F2 179.7(6) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
F2 C4 C5 C6 -179.2(6) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C2 C1 C6 C5 -2.1(8) . . . . ?
S1 C1 C6 C5 -179.7(4) . . . . ?
C18 C7 C8 C15 0.5(6) . . . . ?
P1 C7 C8 C15 179.4(3) . . . . ?
C18 C7 C8 C9 178.7(4) . . . . ?
P1 C7 C8 C9 -2.4(6) . . . . ?
C7 C8 C9 C10 99.0(5) . . . . ?
C15 C8 C9 C10 -82.7(6) . . . . ?
C7 C8 C9 C14 -87.1(6) . . . . ?
C15 C8 C9 C14 91.2(5) . . . . ?
C14 C9 C10 C11 0.2(8) . . . . ?
C8 C9 C10 C11 174.3(5) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C10 C9 C14 C13 -0.9(7) . . . . ?
C8 C9 C14 C13 -174.9(5) . . . . ?
C12 C13 C14 C9 0.7(8) . . . . ?
C7 C8 C15 C16 -0.4(7) . . . . ?
C9 C8 C15 C16 -178.7(5) . . . . ?
C8 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C16 C17 C18 C7 0.2(9) . . . . ?
C8 C7 C18 C17 -0.4(7) . . . . ?
P1 C7 C18 C17 -179.4(4) . . . . ?
C8 C7 P1 C19 -113.2(4) . . . . ?
C18 C7 P1 C19 65.7(4) . . . . ?
C8 C7 P1 C23 124.3(4) . . . . ?
C18 C7 P1 C23 -56.8(4) . . . . ?
C8 C7 P1 AU1 4.2(4) . . . . ?
C18 C7 P1 AU1 -176.8(3) . . . . ?
C21 C19 P1 C7 61.4(4) . . . . ?
C22 C19 P1 C7 -59.1(5) . . . . ?
C20 C19 P1 C7 177.0(4) . . . . ?
C21 C19 P1 C23 177.6(3) . . . . ?
C22 C19 P1 C23 57.2(5) . . . . ?
C20 C19 P1 C23 -66.7(5) . . . . ?
C21 C19 P1 AU1 -62.7(4) . . . . ?
C22 C19 P1 AU1 176.8(4) . . . . ?
C20 C19 P1 AU1 53.0(4) . . . . ?
C24 C23 P1 C7 -50.8(4) . . . . ?
C25 C23 P1 C7 71.6(5) . . . . ?
C26 C23 P1 C7 -166.5(4) . . . . ?
C24 C23 P1 C19 -166.5(4) . . . . ?
C25 C23 P1 C19 -44.0(6) . . . . ?
C26 C23 P1 C19 77.9(4) . . . . ?
C24 C23 P1 AU1 74.6(4) . . . . ?
C25 C23 P1 AU1 -162.9(5) . . . . ?
C26 C23 P1 AU1 -41.0(4) . . . . ?
C2 C1 S1 AU1 140.9(4) . . . . ?
C6 C1 S1 AU1 -41.7(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
C21 H21B S1_$1 0.96 2.93 3.771(6) 147.6 2_545


# 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_khc7
_database_code_depnum_ccdc_archive 'CCDC 1532196'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T18:12:38-00:00
_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         'C26 H31 Au F P S'
_chemical_formula_sum            'C26 H31 Au F P S'
_chemical_formula_weight         622.5

#----------------------------------------------------------------------------#
#                   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                   11.1857(4)
_cell_length_b                   14.4424(9)
_cell_length_c                   16.8674(10)
_cell_angle_alpha                109.492(6)
_cell_angle_beta                 104.940(4)
_cell_angle_gamma                90.395(4)
_cell_volume                     2468.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8519
_cell_measurement_theta_min      3.4443
_cell_measurement_theta_max      29.575

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -19 0 0.0435
0 19 0 0.0435
-15 2 0 0.1401
15 -2 0 0.1401
1 -9 23 0.1212
-1 9 -23 0.1212
13 6 -18 0.1114
-13 -6 18 0.1114


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

_exptl_absorpt_coefficient_mu    6.126
_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  0.256
_exptl_absorpt_correction_T_max  0.595
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.609

#----------------------------------------------------------------------------#
#                   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      0.0657167
_diffrn_orient_matrix_ub_12      0.0023277
_diffrn_orient_matrix_ub_13      0.0147185
_diffrn_orient_matrix_ub_21      0.0031776
_diffrn_orient_matrix_ub_22      0.0518194
_diffrn_orient_matrix_ub_23      0.0209429
_diffrn_orient_matrix_ub_31      -0.0048817
_diffrn_orient_matrix_ub_32      -0.0071336
_diffrn_orient_matrix_ub_33      0.0387155
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.06
_diffrn_reflns_number            27603
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.445
_diffrn_reflns_theta_max         29.575
_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             11810
_reflns_number_gt                9704
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0109P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11810
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.83
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   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 0.4428(3) 0.2234(3) 0.0399(2) 0.0186(8) Uani 1 1 d . . . . .
C2 C 0.4029(3) 0.3112(3) 0.0841(2) 0.0250(9) Uani 1 1 d . . . . .
H2 H 0.459019 0.356868 0.134884 0.03 Uiso 1 1 calc R U . . .
C3 C 0.2821(3) 0.3341(3) 0.0557(3) 0.0295(10) Uani 1 1 d . . . . .
H3 H 0.255187 0.394348 0.086714 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2031(3) 0.2674(3) -0.0181(3) 0.0262(10) Uani 1 1 d . . . . .
C5 C 0.2384(3) 0.1797(3) -0.0638(3) 0.0277(10) Uani 1 1 d . . . . .
H5 H 0.181557 0.134556 -0.114467 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3590(3) 0.1578(3) -0.0348(2) 0.0219(9) Uani 1 1 d . . . . .
H6 H 0.384845 0.097248 -0.066286 0.026 Uiso 1 1 calc R U . . .
C7 C 1.0147(3) 0.4519(3) 0.2854(2) 0.0209(8) Uani 1 1 d . . . . .
C8 C 1.0626(3) 0.3615(3) 0.2522(2) 0.0203(8) Uani 1 1 d . . . . .
C9 C 0.9882(3) 0.2657(3) 0.1960(2) 0.0204(8) Uani 1 1 d . . . . .
C10 C 0.9385(3) 0.2067(3) 0.2325(2) 0.0224(9) Uani 1 1 d . . . . .
H10 H 0.943842 0.231077 0.293178 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8815(3) 0.1130(3) 0.1816(3) 0.0240(9) Uani 1 1 d . . . . .
H11 H 0.847671 0.073746 0.207442 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8731(3) 0.0761(3) 0.0937(3) 0.0271(9) Uani 1 1 d . . . . .
H12 H 0.834251 0.011407 0.059246 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9218(3) 0.1337(3) 0.0553(3) 0.0297(10) Uani 1 1 d . . . . .
H13 H 0.91569 0.108872 -0.005508 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9790(3) 0.2272(3) 0.1067(2) 0.0257(9) Uani 1 1 d . . . . .
H14 H 1.012834 0.266279 0.080739 0.031 Uiso 1 1 calc R U . . .
C15 C 1.1923(3) 0.3592(3) 0.2724(3) 0.0321(10) Uani 1 1 d . . . . .
H15 H 1.225486 0.299091 0.248493 0.039 Uiso 1 1 calc R U . . .
C16 C 1.2722(4) 0.4415(3) 0.3258(3) 0.0377(11) Uani 1 1 d . . . . .
H16 H 1.359553 0.438164 0.3386 0.045 Uiso 1 1 calc R U . . .
C17 C 1.2252(4) 0.5292(4) 0.3606(3) 0.0376(11) Uani 1 1 d . . . . .
H17 H 1.280028 0.586043 0.398837 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0987(3) 0.5342(3) 0.3400(3) 0.0300(10) Uani 1 1 d . . . . .
H18 H 1.067519 0.595435 0.363694 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8385(4) 0.5522(3) 0.1891(2) 0.0281(9) Uani 1 1 d . . . . .
C20 C 0.7021(4) 0.5617(5) 0.1519(4) 0.0630(18) Uani 1 1 d . . . . .
H20A H 0.657477 0.495765 0.119227 0.095 Uiso 1 1 calc R U . . .
H20B H 0.694528 0.599656 0.112673 0.095 Uiso 1 1 calc R U . . .
H20C H 0.666283 0.595688 0.199854 0.095 Uiso 1 1 calc R U . . .
C21 C 0.8920(5) 0.4994(4) 0.1135(3) 0.0438(12) Uani 1 1 d . . . . .
H21A H 0.980319 0.49341 0.136446 0.066 Uiso 1 1 calc R U . . .
H21B H 0.882729 0.537339 0.074155 0.066 Uiso 1 1 calc R U . . .
H21C H 0.847244 0.43346 0.081344 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9078(6) 0.6541(4) 0.2376(3) 0.0700(19) Uani 1 1 d . . . . .
H22A H 0.876463 0.687766 0.287903 0.105 Uiso 1 1 calc R U . . .
H22B H 0.895011 0.692235 0.198244 0.105 Uiso 1 1 calc R U . . .
H22C H 0.996778 0.648208 0.257967 0.105 Uiso 1 1 calc R U . . .
C23 C 0.8007(3) 0.5178(3) 0.3575(2) 0.0249(9) Uani 1 1 d . . . . .
C24 C 0.8405(4) 0.4448(4) 0.4061(3) 0.0421(12) Uani 1 1 d . . . . .
H24A H 0.804229 0.377896 0.36771 0.063 Uiso 1 1 calc R U . . .
H24B H 0.811304 0.46338 0.458796 0.063 Uiso 1 1 calc R U . . .
H24C H 0.931439 0.446867 0.422756 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6579(4) 0.5120(4) 0.3347(3) 0.0467(13) Uani 1 1 d . . . . .
H25A H 0.628623 0.560403 0.306822 0.07 Uiso 1 1 calc R U . . .
H25B H 0.631525 0.526258 0.388272 0.07 Uiso 1 1 calc R U . . .
H25C H 0.622493 0.445508 0.294396 0.07 Uiso 1 1 calc R U . . .
C26 C 0.8532(5) 0.6215(4) 0.4183(3) 0.0547(14) Uani 1 1 d . . . . .
H26A H 0.944297 0.625784 0.434861 0.082 Uiso 1 1 calc R U . . .
H26B H 0.824185 0.637362 0.470969 0.082 Uiso 1 1 calc R U . . .
H26C H 0.825236 0.668493 0.388537 0.082 Uiso 1 1 calc R U . . .
AU1 Au 0.72297(2) 0.32595(2) 0.16473(2) 0.01771(4) Uani 1 1 d . . . . .
F1 F 0.08432(19) 0.2898(2) -0.04603(15) 0.0398(7) Uani 1 1 d . . . . .
P1 P 0.84805(8) 0.46664(8) 0.25339(6) 0.0188(2) Uani 1 1 d . . . . .
S1 S 0.59296(8) 0.18637(7) 0.07248(6) 0.0203(2) Uani 1 1 d . . . . .
C27 C 0.7151(3) 0.2083(3) 0.4595(2) 0.0172(8) Uani 1 1 d . . . . .
C28 C 0.6078(3) 0.2496(3) 0.4743(2) 0.0213(9) Uani 1 1 d . . . . .
H28 H 0.595164 0.265454 0.530745 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5185(3) 0.2684(3) 0.4088(2) 0.0236(9) Uani 1 1 d . . . . .
H29 H 0.445885 0.29754 0.420059 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5376(3) 0.2439(3) 0.3275(2) 0.0245(9) Uani 1 1 d . . . . .
C31 C 0.6400(4) 0.1998(3) 0.3089(2) 0.0272(10) Uani 1 1 d . . . . .
H31 H 0.649694 0.18144 0.251484 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7295(3) 0.1823(3) 0.3752(2) 0.0213(8) Uani 1 1 d . . . . .
H32 H 0.801252 0.152441 0.363044 0.026 Uiso 1 1 calc R U . . .
C33 C 0.6830(3) 0.0686(3) 0.7927(2) 0.0147(7) Uani 1 1 d . . . . .
C34 C 0.7704(3) 0.0026(3) 0.7712(2) 0.0161(8) Uani 1 1 d . . . . .
C35 C 0.8499(3) 0.0043(3) 0.7130(2) 0.0151(8) Uani 1 1 d . . . . .
C36 C 0.9458(3) 0.0793(3) 0.7396(2) 0.0181(8) Uani 1 1 d . . . . .
H36 H 0.954898 0.133873 0.792088 0.022 Uiso 1 1 calc R U . . .
C37 C 1.0284(3) 0.0749(3) 0.6895(2) 0.0205(9) Uani 1 1 d . . . . .
H37 H 1.09397 0.126167 0.708281 0.025 Uiso 1 1 calc R U . . .
C38 C 1.0155(3) -0.0034(3) 0.6130(2) 0.0229(9) Uani 1 1 d . . . . .
H38 H 1.072036 -0.006032 0.579058 0.027 Uiso 1 1 calc R U . . .
C39 C 0.9207(3) -0.0780(3) 0.5856(2) 0.0260(9) Uani 1 1 d . . . . .
H39 H 0.911471 -0.131799 0.53254 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8383(3) -0.0747(3) 0.6357(2) 0.0241(9) Uani 1 1 d . . . . .
H40 H 0.773677 -0.126684 0.61694 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7879(3) -0.0723(3) 0.8069(2) 0.0198(8) Uani 1 1 d . . . . .
H41 H 0.845804 -0.118217 0.791617 0.024 Uiso 1 1 calc R U . . .
C42 C 0.7231(3) -0.0815(3) 0.8642(2) 0.0237(9) Uani 1 1 d . . . . .
H42 H 0.736282 -0.133199 0.887478 0.028 Uiso 1 1 calc R U . . .
C43 C 0.6398(3) -0.0154(3) 0.8870(2) 0.0234(9) Uani 1 1 d . . . . .
H43 H 0.595084 -0.021039 0.926261 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6211(3) 0.0592(3) 0.8526(2) 0.0201(8) Uani 1 1 d . . . . .
H44 H 0.56476 0.105664 0.869886 0.024 Uiso 1 1 calc R U . . .
C45 C 0.6570(3) 0.2833(3) 0.8263(2) 0.0188(8) Uani 1 1 d . . . . .
C46 C 0.6296(4) 0.3612(3) 0.7826(3) 0.0339(10) Uani 1 1 d . . . . .
H46A H 0.68106 0.354598 0.742329 0.051 Uiso 1 1 calc R U . . .
H46B H 0.648862 0.427262 0.827507 0.051 Uiso 1 1 calc R U . . .
H46C H 0.541554 0.351687 0.750034 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5822(4) 0.2993(3) 0.8926(3) 0.0364(11) Uani 1 1 d . . . . .
H47A H 0.493732 0.280491 0.861663 0.055 Uiso 1 1 calc R U . . .
H47B H 0.594592 0.369051 0.929865 0.055 Uiso 1 1 calc R U . . .
H47C H 0.610094 0.258605 0.928803 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7953(4) 0.3000(4) 0.8747(3) 0.0445(13) Uani 1 1 d . . . . .
H48A H 0.814899 0.253069 0.905741 0.067 Uiso 1 1 calc R U . . .
H48B H 0.81541 0.367543 0.916848 0.067 Uiso 1 1 calc R U . . .
H48C H 0.84428 0.289921 0.832542 0.067 Uiso 1 1 calc R U . . .
C49 C 0.4681(3) 0.1117(3) 0.6732(2) 0.0232(9) Uani 1 1 d . . . . .
C50 C 0.4763(4) 0.0081(3) 0.6129(3) 0.0335(11) Uani 1 1 d . . . . .
H50A H 0.541234 0.010009 0.583837 0.05 Uiso 1 1 calc R U . . .
H50B H 0.396197 -0.017046 0.568713 0.05 Uiso 1 1 calc R U . . .
H50C H 0.496743 -0.035446 0.647246 0.05 Uiso 1 1 calc R U . . .
C51 C 0.4196(4) 0.1741(4) 0.6175(4) 0.0588(17) Uani 1 1 d . . . . .
H51A H 0.410929 0.240473 0.655373 0.088 Uiso 1 1 calc R U . . .
H51B H 0.338431 0.143647 0.576888 0.088 Uiso 1 1 calc R U . . .
H51C H 0.478168 0.178654 0.584267 0.088 Uiso 1 1 calc R U . . .
C52 C 0.3766(4) 0.1040(5) 0.7241(3) 0.0618(18) Uani 1 1 d . . . . .
H52A H 0.405658 0.060727 0.757635 0.093 Uiso 1 1 calc R U . . .
H52B H 0.294641 0.076493 0.683199 0.093 Uiso 1 1 calc R U . . .
H52C H 0.370655 0.169784 0.764173 0.093 Uiso 1 1 calc R U . . .
AU2 Au 0.73967(2) 0.16838(2) 0.64193(2) 0.01489(4) Uani 1 1 d . . . . .
F2 F 0.4532(2) 0.26608(19) 0.26422(14) 0.0368(6) Uani 1 1 d . . . . .
P2 P 0.63491(8) 0.15890(7) 0.73877(6) 0.0151(2) Uani 1 1 d . . . . .
S2 S 0.83438(8) 0.18414(8) 0.54042(6) 0.0202(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 C2 1.382(5) . ?
C1 C6 1.395(5) . ?
C1 S1 1.773(4) . ?
C2 C3 1.394(5) . ?
C2 H2 0.95 . ?
C3 C4 1.371(5) . ?
C3 H3 0.95 . ?
C4 C5 1.366(6) . ?
C4 F1 1.369(4) . ?
C5 C6 1.388(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C18 1.397(5) . ?
C7 C8 1.408(5) . ?
C7 P1 1.837(4) . ?
C8 C15 1.406(5) . ?
C8 C9 1.486(5) . ?
C9 C10 1.391(5) . ?
C9 C14 1.396(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.95 . ?
C11 C12 1.374(5) . ?
C11 H11 0.95 . ?
C12 C13 1.394(5) . ?
C12 H12 0.95 . ?
C13 C14 1.381(5) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C16 1.370(6) . ?
C15 H15 0.95 . ?
C16 C17 1.377(6) . ?
C16 H16 0.95 . ?
C17 C18 1.376(5) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C22 1.513(6) . ?
C19 C20 1.519(6) . ?
C19 C21 1.521(6) . ?
C19 P1 1.884(4) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C26 1.514(6) . ?
C23 C25 1.538(5) . ?
C23 C24 1.542(5) . ?
C23 P1 1.879(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
AU1 P1 2.2752(10) . ?
AU1 S1 2.3020(9) . ?
C27 C28 1.387(5) . ?
C27 C32 1.398(5) . ?
C27 S2 1.775(3) . ?
C28 C29 1.389(5) . ?
C28 H28 0.95 . ?
C29 C30 1.372(5) . ?
C29 H29 0.95 . ?
C30 F2 1.358(4) . ?
C30 C31 1.371(6) . ?
C31 C32 1.390(5) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C34 1.400(5) . ?
C33 C44 1.402(4) . ?
C33 P2 1.836(3) . ?
C34 C41 1.396(5) . ?
C34 C35 1.490(5) . ?
C35 C40 1.392(5) . ?
C35 C36 1.392(5) . ?
C36 C37 1.392(5) . ?
C36 H36 0.95 . ?
C37 C38 1.376(5) . ?
C37 H37 0.95 . ?
C38 C39 1.379(5) . ?
C38 H38 0.95 . ?
C39 C40 1.393(5) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.386(5) . ?
C41 H41 0.95 . ?
C42 C43 1.370(5) . ?
C42 H42 0.95 . ?
C43 C44 1.379(5) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 C47 1.521(5) . ?
C45 C48 1.527(5) . ?
C45 C46 1.531(5) . ?
C45 P2 1.872(4) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C51 1.516(5) . ?
C49 C52 1.521(5) . ?
C49 C50 1.522(6) . ?
C49 P2 1.893(3) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
AU2 P2 2.2791(9) . ?
AU2 S2 2.3016(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
C2 C1 C6 118.3(3) . . ?
C2 C1 S1 124.6(3) . . ?
C6 C1 S1 117.1(3) . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 F1 119.3(4) . . ?
C5 C4 C3 122.3(4) . . ?
F1 C4 C3 118.3(4) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C18 C7 C8 118.2(3) . . ?
C18 C7 P1 119.4(3) . . ?
C8 C7 P1 122.3(3) . . ?
C15 C8 C7 118.6(3) . . ?
C15 C8 C9 115.4(4) . . ?
C7 C8 C9 126.0(3) . . ?
C10 C9 C14 118.0(4) . . ?
C10 C9 C8 120.9(3) . . ?
C14 C9 C8 120.7(3) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C9 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C16 C15 C8 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C8 C15 H15 119.1 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C7 121.9(4) . . ?
C17 C18 H18 119.1 . . ?
C7 C18 H18 119.1 . . ?
C22 C19 C20 109.4(4) . . ?
C22 C19 C21 108.8(4) . . ?
C20 C19 C21 108.5(4) . . ?
C22 C19 P1 116.6(3) . . ?
C20 C19 P1 108.1(3) . . ?
C21 C19 P1 105.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 108.6(4) . . ?
C26 C23 C24 109.2(3) . . ?
C25 C23 C24 106.7(3) . . ?
C26 C23 P1 118.2(3) . . ?
C25 C23 P1 108.8(3) . . ?
C24 C23 P1 104.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 AU1 S1 178.20(3) . . ?
C7 P1 C23 106.63(17) . . ?
C7 P1 C19 103.79(17) . . ?
C23 P1 C19 114.81(19) . . ?
C7 P1 AU1 115.30(13) . . ?
C23 P1 AU1 109.09(13) . . ?
C19 P1 AU1 107.37(13) . . ?
C1 S1 AU1 107.55(13) . . ?
C28 C27 C32 118.1(3) . . ?
C28 C27 S2 124.2(3) . . ?
C32 C27 S2 117.7(3) . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 118.3(4) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
F2 C30 C31 119.3(3) . . ?
F2 C30 C29 118.6(4) . . ?
C31 C30 C29 122.1(3) . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C27 120.7(4) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C44 118.4(3) . . ?
C34 C33 P2 123.1(2) . . ?
C44 C33 P2 118.3(3) . . ?
C41 C34 C33 118.7(3) . . ?
C41 C34 C35 115.2(3) . . ?
C33 C34 C35 126.1(3) . . ?
C40 C35 C36 118.7(3) . . ?
C40 C35 C34 120.3(3) . . ?
C36 C35 C34 120.6(3) . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C35 C40 C39 120.5(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C34 121.7(4) . . ?
C42 C41 H41 119.2 . . ?
C34 C41 H41 119.2 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C33 121.8(4) . . ?
C43 C44 H44 119.1 . . ?
C33 C44 H44 119.1 . . ?
C47 C45 C48 108.8(3) . . ?
C47 C45 C46 108.4(3) . . ?
C48 C45 C46 107.5(3) . . ?
C47 C45 P2 117.9(3) . . ?
C48 C45 P2 105.2(3) . . ?
C46 C45 P2 108.5(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 109.4(4) . . ?
C51 C49 C50 108.5(4) . . ?
C52 C49 C50 107.8(4) . . ?
C51 C49 P2 109.5(3) . . ?
C52 C49 P2 116.9(3) . . ?
C50 C49 P2 104.3(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P2 AU2 S2 175.90(3) . . ?
C33 P2 C45 107.57(16) . . ?
C33 P2 C49 103.63(16) . . ?
C45 P2 C49 115.31(17) . . ?
C33 P2 AU2 115.88(12) . . ?
C45 P2 AU2 108.05(11) . . ?
C49 P2 AU2 106.65(12) . . ?
C27 S2 AU2 105.46(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
C6 C1 C2 C3 0.4(5) . . . . ?
S1 C1 C2 C3 -178.2(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 F1 180.0(3) . . . . ?
F1 C4 C5 C6 -180.0(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
S1 C1 C6 C5 178.4(3) . . . . ?
C18 C7 C8 C15 -2.8(5) . . . . ?
P1 C7 C8 C15 173.1(3) . . . . ?
C18 C7 C8 C9 177.6(3) . . . . ?
P1 C7 C8 C9 -6.5(5) . . . . ?
C15 C8 C9 C10 97.9(4) . . . . ?
C7 C8 C9 C10 -82.5(5) . . . . ?
C15 C8 C9 C14 -74.4(5) . . . . ?
C7 C8 C9 C14 105.2(4) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 -172.7(3) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C9 -0.6(6) . . . . ?
C10 C9 C14 C13 0.4(6) . . . . ?
C8 C9 C14 C13 172.9(3) . . . . ?
C7 C8 C15 C16 2.4(6) . . . . ?
C9 C8 C15 C16 -178.0(4) . . . . ?
C8 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 C7 1.1(7) . . . . ?
C8 C7 C18 C17 1.1(6) . . . . ?
P1 C7 C18 C17 -174.9(3) . . . . ?
C18 C7 P1 C23 -58.5(3) . . . . ?
C8 C7 P1 C23 125.7(3) . . . . ?
C18 C7 P1 C19 63.1(3) . . . . ?
C8 C7 P1 C19 -112.7(3) . . . . ?
C18 C7 P1 AU1 -179.7(3) . . . . ?
C8 C7 P1 AU1 4.4(3) . . . . ?
C26 C23 P1 C7 67.0(4) . . . . ?
C25 C23 P1 C7 -168.7(3) . . . . ?
C24 C23 P1 C7 -54.8(3) . . . . ?
C26 C23 P1 C19 -47.3(4) . . . . ?
C25 C23 P1 C19 77.0(3) . . . . ?
C24 C23 P1 C19 -169.2(3) . . . . ?
C26 C23 P1 AU1 -167.9(3) . . . . ?
C25 C23 P1 AU1 -43.5(3) . . . . ?
C24 C23 P1 AU1 70.3(3) . . . . ?
C22 C19 P1 C7 -61.7(4) . . . . ?
C20 C19 P1 C7 174.7(3) . . . . ?
C21 C19 P1 C7 58.9(3) . . . . ?
C22 C19 P1 C23 54.3(4) . . . . ?
C20 C19 P1 C23 -69.3(4) . . . . ?
C21 C19 P1 C23 174.9(3) . . . . ?
C22 C19 P1 AU1 175.8(4) . . . . ?
C20 C19 P1 AU1 52.1(4) . . . . ?
C21 C19 P1 AU1 -63.6(3) . . . . ?
C2 C1 S1 AU1 -20.0(3) . . . . ?
C6 C1 S1 AU1 161.3(2) . . . . ?
C32 C27 C28 C29 -2.2(5) . . . . ?
S2 C27 C28 C29 178.9(3) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 F2 -177.2(3) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
F2 C30 C31 C32 176.4(3) . . . . ?
C29 C30 C31 C32 -2.2(6) . . . . ?
C30 C31 C32 C27 0.7(6) . . . . ?
C28 C27 C32 C31 1.5(5) . . . . ?
S2 C27 C32 C31 -179.5(3) . . . . ?
C44 C33 C34 C41 2.9(5) . . . . ?
P2 C33 C34 C41 -171.1(3) . . . . ?
C44 C33 C34 C35 -176.5(3) . . . . ?
P2 C33 C34 C35 9.5(5) . . . . ?
C41 C34 C35 C40 63.2(4) . . . . ?
C33 C34 C35 C40 -117.4(4) . . . . ?
C41 C34 C35 C36 -109.7(4) . . . . ?
C33 C34 C35 C36 69.7(5) . . . . ?
C40 C35 C36 C37 -0.2(5) . . . . ?
C34 C35 C36 C37 172.8(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C36 C35 C40 C39 -0.4(5) . . . . ?
C34 C35 C40 C39 -173.5(3) . . . . ?
C38 C39 C40 C35 0.8(6) . . . . ?
C33 C34 C41 C42 -1.3(5) . . . . ?
C35 C34 C41 C42 178.2(3) . . . . ?
C34 C41 C42 C43 -0.3(6) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C42 C43 C44 C33 1.6(6) . . . . ?
C34 C33 C44 C43 -3.1(5) . . . . ?
P2 C33 C44 C43 171.2(3) . . . . ?
C34 C33 P2 C45 -126.6(3) . . . . ?
C44 C33 P2 C45 59.4(3) . . . . ?
C34 C33 P2 C49 110.8(3) . . . . ?
C44 C33 P2 C49 -63.2(3) . . . . ?
C34 C33 P2 AU2 -5.6(3) . . . . ?
C44 C33 P2 AU2 -179.6(2) . . . . ?
C47 C45 P2 C33 -61.9(3) . . . . ?
C48 C45 P2 C33 59.6(3) . . . . ?
C46 C45 P2 C33 174.5(3) . . . . ?
C47 C45 P2 C49 53.2(3) . . . . ?
C48 C45 P2 C49 174.7(3) . . . . ?
C46 C45 P2 C49 -70.5(3) . . . . ?
C47 C45 P2 AU2 172.4(2) . . . . ?
C48 C45 P2 AU2 -66.1(3) . . . . ?
C46 C45 P2 AU2 48.7(3) . . . . ?
C51 C49 P2 C33 -174.5(3) . . . . ?
C52 C49 P2 C33 60.4(4) . . . . ?
C50 C49 P2 C33 -58.5(3) . . . . ?
C51 C49 P2 C45 68.3(4) . . . . ?
C52 C49 P2 C45 -56.8(4) . . . . ?
C50 C49 P2 C45 -175.8(2) . . . . ?
C51 C49 P2 AU2 -51.7(4) . . . . ?
C52 C49 P2 AU2 -176.8(3) . . . . ?
C50 C49 P2 AU2 64.3(2) . . . . ?
C28 C27 S2 AU2 24.3(3) . . . . ?
C32 C27 S2 AU2 -154.6(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
C31 H31 S1 0.95 2.95 3.823(4) 154 .
C47 H47C S1_$1 0.98 2.99 3.873(4) 151 1_556

# 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_khc6
_database_code_depnum_ccdc_archive 'CCDC 1532194'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_date             2016-10-24T17:44:15-00:00
_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         'C26 H31 Au F P S'
_chemical_formula_sum            'C26 H31 Au F P S'
_chemical_formula_weight         622.5

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

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

_cell_length_a                   8.4347(8)
_cell_length_b                   17.9915(15)
_cell_length_c                   16.2240(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.120(8)
_cell_angle_gamma                90
_cell_volume                     2415.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7375
_cell_measurement_theta_min      3.4176
_cell_measurement_theta_max      29.5027

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 0 15 0.0924
10 0 -15 0.0924
-5 21 -7 0.2365
5 -21 7 0.2365
-5 -10 -16 0.2021
5 10 16 0.2021
0 25 0 0.2112
-11 -5 -1 0.106
11 0 3 0.172


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

_exptl_absorpt_coefficient_mu    6.261
_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  0.139
_exptl_absorpt_correction_T_max  0.375
_shelx_estimated_absorpt_T_min   0.136
_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      -0.0408881
_diffrn_orient_matrix_ub_12      0.0099883
_diffrn_orient_matrix_ub_13      0.0327453
_diffrn_orient_matrix_ub_21      0.0698595
_diffrn_orient_matrix_ub_22      0.0191135
_diffrn_orient_matrix_ub_23      0.0208273
_diffrn_orient_matrix_ub_31      -0.0282471
_diffrn_orient_matrix_ub_32      0.0329762
_diffrn_orient_matrix_ub_33      -0.0218989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_number            25924
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.418
_diffrn_reflns_theta_max         29.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_reflns_Friedel_coverage         0
_reflns_number_total             6060
_reflns_number_gt                5212
_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  'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0382P)²+2.7158P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.175

#----------------------------------------------------------------------------#
#                   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 0.4228(5) 0.0293(2) 0.1851(2) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.4642(5) -0.0387(2) 0.2239(2) 0.0215(8) Uani 1 1 d . . . . .
H2 H 0.543627 -0.039889 0.274069 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3939(5) -0.1050(2) 0.1920(3) 0.0251(9) Uani 1 1 d . . . . .
H3 H 0.425061 -0.150622 0.219856 0.03 Uiso 1 1 calc R U . . .
C4 C 0.2783(6) -0.1037(3) 0.1195(3) 0.0299(10) Uani 1 1 d . . . . .
H4 H 0.228148 -0.148562 0.097099 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2357(6) -0.0369(2) 0.0795(3) 0.0278(10) Uani 1 1 d . . . . .
H5 H 0.155862 -0.036733 0.029396 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3058(5) 0.0304(2) 0.1100(2) 0.0195(8) Uani 1 1 d . . . . .
C7 C 0.2503(5) 0.0967(2) 0.0583(2) 0.0191(8) Uani 1 1 d . . . . .
C8 C 0.3109(6) 0.1119(3) -0.0137(3) 0.0302(10) Uani 1 1 d . . . . .
H8 H 0.396679 0.082711 -0.02661 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2480(7) 0.1689(3) -0.0665(3) 0.0407(13) Uani 1 1 d . . . . .
H9 H 0.29109 0.178827 -0.115333 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1222(7) 0.2119(3) -0.0491(3) 0.0443(15) Uani 1 1 d . . . . .
H10 H 0.078829 0.251175 -0.085755 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0611(6) 0.1973(3) 0.0214(3) 0.0384(12) Uani 1 1 d . . . . .
H11 H -0.026088 0.226197 0.033191 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1247(5) 0.1410(3) 0.0755(3) 0.0272(10) Uani 1 1 d . . . . .
H12 H 0.082715 0.13225 0.12497 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7462(5) 0.0992(3) 0.2316(3) 0.0258(9) Uani 1 1 d . . . . .
C14 C 0.7548(7) 0.0666(4) 0.1459(4) 0.0596(19) Uani 1 1 d . . . . .
H14A H 0.867305 0.066486 0.138324 0.089 Uiso 1 1 calc R U . . .
H14B H 0.689328 0.096909 0.101809 0.089 Uiso 1 1 calc R U . . .
H14C H 0.71333 0.015633 0.142379 0.089 Uiso 1 1 calc R U . . .
C15 C 0.8365(6) 0.0491(3) 0.3017(4) 0.0483(15) Uani 1 1 d . . . . .
H15A H 0.78255 0.000732 0.299481 0.072 Uiso 1 1 calc R U . . .
H15B H 0.836615 0.072455 0.356312 0.072 Uiso 1 1 calc R U . . .
H15C H 0.948088 0.042245 0.294183 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8301(5) 0.1744(3) 0.2398(3) 0.0291(10) Uani 1 1 d . . . . .
H16A H 0.945463 0.167573 0.24017 0.044 Uiso 1 1 calc R U . . .
H16B H 0.816404 0.198112 0.292409 0.044 Uiso 1 1 calc R U . . .
H16C H 0.782396 0.206002 0.192292 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4772(5) 0.1209(2) 0.3393(2) 0.0206(8) Uani 1 1 d . . . . .
C18 C 0.5078(6) 0.0524(3) 0.3963(3) 0.0287(10) Uani 1 1 d . . . . .
H18A H 0.620961 0.037031 0.402229 0.043 Uiso 1 1 calc R U . . .
H18B H 0.437192 0.011712 0.371426 0.043 Uiso 1 1 calc R U . . .
H18C H 0.484957 0.064591 0.451697 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5706(6) 0.1869(2) 0.3849(3) 0.0269(10) Uani 1 1 d . . . . .
H19A H 0.525598 0.199704 0.434414 0.04 Uiso 1 1 calc R U . . .
H19B H 0.561157 0.229721 0.346915 0.04 Uiso 1 1 calc R U . . .
H19C H 0.684728 0.173464 0.40248 0.04 Uiso 1 1 calc R U . . .
C20 C 0.2946(5) 0.1369(3) 0.3242(3) 0.0291(10) Uani 1 1 d . . . . .
H20A H 0.235266 0.09434 0.295772 0.044 Uiso 1 1 calc R U . . .
H20B H 0.270586 0.18131 0.289139 0.044 Uiso 1 1 calc R U . . .
H20C H 0.26183 0.145137 0.378266 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1925(5) 0.3550(2) 0.1157(3) 0.0252(9) Uani 1 1 d . . . . .
C22 C 0.1435(6) 0.3370(3) 0.1907(3) 0.0322(10) Uani 1 1 d . . . . .
H22 H 0.217877 0.312345 0.233455 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0087(7) 0.3535(3) 0.2052(4) 0.0425(13) Uani 1 1 d . . . . .
H23 H -0.037637 0.340032 0.256956 0.051 Uiso 1 1 calc R U . . .
C24 C -0.1174(7) 0.3892(4) 0.1450(4) 0.0503(15) Uani 1 1 d . . . . .
H24 H -0.222287 0.400361 0.154738 0.06 Uiso 1 1 calc R U . . .
C25 C -0.0756(7) 0.4090(3) 0.0706(4) 0.0525(16) Uani 1 1 d . . . . .
H25 H -0.150844 0.433818 0.028453 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0774(7) 0.3923(3) 0.0575(3) 0.0381(12) Uani 1 1 d . . . . .
S1 S 0.38481(13) 0.33423(6) 0.09475(6) 0.0240(2) Uani 1 1 d . . . . .
P1 P 0.52557(12) 0.11372(6) 0.23134(6) 0.0152(2) Uani 1 1 d . . . . .
AU1 Au 0.44734(2) 0.22131(2) 0.16099(2) 0.01708(7) Uani 1 1 d . . . . .
F1 F 0.1160(5) 0.4116(3) -0.0145(2) 0.0811(14) 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 1.390(6) . ?
C1 C6 1.412(5) . ?
C1 P1 1.835(4) . ?
C2 C3 1.386(6) . ?
C2 H2 0.95 . ?
C3 C4 1.375(6) . ?
C3 H3 0.95 . ?
C4 C5 1.381(6) . ?
C4 H4 0.95 . ?
C5 C6 1.397(6) . ?
C5 H5 0.95 . ?
C6 C7 1.480(6) . ?
C7 C8 1.390(6) . ?
C7 C12 1.397(6) . ?
C8 C9 1.374(7) . ?
C8 H8 0.95 . ?
C9 C10 1.386(9) . ?
C9 H9 0.95 . ?
C10 C11 1.367(8) . ?
C10 H10 0.95 . ?
C11 C12 1.380(6) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C16 1.522(6) . ?
C13 C14 1.523(7) . ?
C13 C15 1.533(7) . ?
C13 P1 1.878(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.533(6) . ?
C17 C19 1.535(6) . ?
C17 C20 1.539(6) . ?
C17 P1 1.877(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C26 1.389(6) . ?
C21 C22 1.396(6) . ?
C21 S1 1.761(5) . ?
C22 C23 1.382(7) . ?
C22 H22 0.95 . ?
C23 C24 1.365(8) . ?
C23 H23 0.95 . ?
C24 C25 1.368(9) . ?
C24 H24 0.95 . ?
C25 C26 1.380(8) . ?
C25 H25 0.95 . ?
C26 F1 1.319(6) . ?
S1 AU1 2.3114(11) . ?
P1 AU1 2.2791(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.4(4) . . ?
C2 C1 P1 119.1(3) . . ?
C6 C1 P1 122.5(3) . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 115.5(3) . . ?
C1 C6 C7 126.3(4) . . ?
C8 C7 C12 118.1(4) . . ?
C8 C7 C6 120.6(4) . . ?
C12 C7 C6 120.9(4) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C16 C13 C14 108.6(4) . . ?
C16 C13 C15 107.5(4) . . ?
C14 C13 C15 110.4(5) . . ?
C16 C13 P1 108.6(3) . . ?
C14 C13 P1 105.9(3) . . ?
C15 C13 P1 115.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 108.7(3) . . ?
C18 C17 C20 107.0(4) . . ?
C19 C17 C20 109.7(4) . . ?
C18 C17 P1 117.8(3) . . ?
C19 C17 P1 108.6(3) . . ?
C20 C17 P1 104.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 114.8(4) . . ?
C26 C21 S1 121.4(4) . . ?
C22 C21 S1 123.9(4) . . ?
C23 C22 C21 122.6(5) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
F1 C26 C25 118.5(5) . . ?
F1 C26 C21 118.0(5) . . ?
C25 C26 C21 123.5(5) . . ?
C21 S1 AU1 103.45(15) . . ?
C1 P1 C17 105.52(18) . . ?
C1 P1 C13 105.95(19) . . ?
C17 P1 C13 113.64(19) . . ?
C1 P1 AU1 115.44(13) . . ?
C17 P1 AU1 108.36(13) . . ?
C13 P1 AU1 108.09(15) . . ?
P1 AU1 S1 175.91(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(6) . . . . ?
P1 C1 C2 C3 -179.0(3) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C5 C6 C7 178.2(4) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
P1 C1 C6 C5 179.4(3) . . . . ?
C2 C1 C6 C7 -177.7(4) . . . . ?
P1 C1 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C8 -79.1(5) . . . . ?
C1 C6 C7 C8 99.7(5) . . . . ?
C5 C6 C7 C12 94.4(5) . . . . ?
C1 C6 C7 C12 -86.8(5) . . . . ?
C12 C7 C8 C9 -0.3(6) . . . . ?
C6 C7 C8 C9 173.3(4) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C7 -1.5(7) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C6 C7 C12 C11 -172.4(4) . . . . ?
C26 C21 C22 C23 1.4(7) . . . . ?
S1 C21 C22 C23 -179.5(4) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C24 C25 C26 F1 179.9(5) . . . . ?
C24 C25 C26 C21 1.1(9) . . . . ?
C22 C21 C26 F1 179.4(5) . . . . ?
S1 C21 C26 F1 0.3(7) . . . . ?
C22 C21 C26 C25 -1.8(8) . . . . ?
S1 C21 C26 C25 179.1(4) . . . . ?
C26 C21 S1 AU1 -145.7(4) . . . . ?
C22 C21 S1 AU1 35.2(4) . . . . ?
C2 C1 P1 C17 -60.8(4) . . . . ?
C6 C1 P1 C17 121.0(3) . . . . ?
C2 C1 P1 C13 60.0(4) . . . . ?
C6 C1 P1 C13 -118.2(4) . . . . ?
C2 C1 P1 AU1 179.6(3) . . . . ?
C6 C1 P1 AU1 1.3(4) . . . . ?
C18 C17 P1 C1 51.4(4) . . . . ?
C19 C17 P1 C1 175.4(3) . . . . ?
C20 C17 P1 C1 -67.4(3) . . . . ?
C18 C17 P1 C13 -64.3(4) . . . . ?
C19 C17 P1 C13 59.8(3) . . . . ?
C20 C17 P1 C13 176.9(3) . . . . ?
C18 C17 P1 AU1 175.6(3) . . . . ?
C19 C17 P1 AU1 -60.4(3) . . . . ?
C20 C17 P1 AU1 56.8(3) . . . . ?
C16 C13 P1 C1 160.6(3) . . . . ?
C14 C13 P1 C1 44.1(4) . . . . ?
C15 C13 P1 C1 -78.5(4) . . . . ?
C16 C13 P1 C17 -84.0(3) . . . . ?
C14 C13 P1 C17 159.5(4) . . . . ?
C15 C13 P1 C17 36.9(4) . . . . ?
C16 C13 P1 AU1 36.3(3) . . . . ?
C14 C13 P1 AU1 -80.2(4) . . . . ?
C15 C13 P1 AU1 157.3(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
C20 H20C F1_$1 0.98 2.53 3.376(6) 144.3 4_566



# END of CIF
