# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_crn31
_database_code_depnum_ccdc_archive 'CCDC 2001099'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '2 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 Au O P S3'
_chemical_formula_weight         634.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.027(3)
_cell_length_b                   12.230(3)
_cell_length_c                   33.790(9)
_cell_angle_alpha                83.652(4)
_cell_angle_beta                 86.895(4)
_cell_angle_gamma                62.035(3)
_cell_volume                     4363(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.44

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    7.117
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.482349
_exptl_absorpt_correction_T_max  0.647426
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22859
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         0.606
_diffrn_reflns_theta_max         29.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measured_fraction_theta_full 0.581
_diffrn_reflns_Laue_measured_fraction_max 0.466
_diffrn_reflns_Laue_measured_fraction_full 0.581
_diffrn_reflns_point_group_measured_fraction_max 0.466
_diffrn_reflns_point_group_measured_fraction_full 0.581
_reflns_number_total             11261
_reflns_number_gt                6452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+153.1716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11261
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     2091
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1_1 Au 1.06705(8) 0.27500(9) 0.17051(2) 0.0349(3) Uani 1 1 d D . . . .
Au2_1 Au 1.12088(8) 0.17809(9) 0.08856(2) 0.0301(3) Uani 1 1 d D . . . .
S1_1 S 1.2754(6) 0.1232(6) 0.18057(18) 0.052(2) Uani 1 1 d D . . . .
S3_1 S 1.5131(7) 0.1343(8) 0.1636(2) 0.076(3) Uani 1 1 d D . . . .
C1_1 C 1.3610(15) 0.2023(17) 0.1721(6) 0.042(6) Uani 1 1 d D U . . .
O2_1 O 1.2919(15) 0.3265(13) 0.1736(5) 0.052(5) Uani 1 1 d D U . . .
C3_1 C 1.356(3) 0.399(2) 0.1658(9) 0.074(8) Uani 1 1 d D U . . .
H3A_1 H 1.373949 0.406674 0.137001 0.088 Uiso 1 1 calc R U . . .
H3B_1 H 1.437338 0.358582 0.180298 0.088 Uiso 1 1 calc R U . . .
C4_1 C 1.275(3) 0.525(2) 0.1794(9) 0.084(10) Uani 1 1 d D U . . .
H4A_1 H 1.324413 0.569785 0.179857 0.126 Uiso 1 1 calc R U . . .
H4B_1 H 1.242838 0.516395 0.206240 0.126 Uiso 1 1 calc R U . . .
H4C_1 H 1.203960 0.572036 0.161065 0.126 Uiso 1 1 calc R U . . .
S2_1 S 1.1679(5) 0.3417(5) 0.07050(17) 0.0346(15) Uani 1 1 d D . . . .
S4_1 S 1.4028(6) 0.3466(7) 0.0430(2) 0.056(2) Uani 1 1 d D . . . .
C5_1 C 1.3274(15) 0.2683(16) 0.0601(6) 0.036(5) Uani 1 1 d D U . . .
O6_1 O 1.3809(13) 0.1428(12) 0.0635(4) 0.046(4) Uani 1 1 d D U . . .
C7_1 C 1.5142(18) 0.0747(19) 0.0564(8) 0.060(8) Uani 1 1 d D U . . .
H7A_1 H 1.560714 0.097328 0.074402 0.072 Uiso 1 1 calc R U . . .
H7B_1 H 1.534091 0.094517 0.028536 0.072 Uiso 1 1 calc R U . . .
C8_1 C 1.552(3) -0.062(2) 0.0640(11) 0.115(14) Uani 1 1 d D U . . .
H8A_1 H 1.613895 -0.107570 0.044059 0.172 Uiso 1 1 calc R U . . .
H8B_1 H 1.477326 -0.074271 0.062274 0.172 Uiso 1 1 calc R U . . .
H8C_1 H 1.588547 -0.093254 0.090651 0.172 Uiso 1 1 calc R U . . .
P1_1 P 0.8676(5) 0.4269(5) 0.16198(15) 0.0307(16) Uani 1 1 d D . . . .
P2_1 P 1.0810(5) 0.0149(5) 0.09903(15) 0.0276(15) Uani 1 1 d D . . . .
C11_1 C 0.7558(15) 0.4411(15) 0.2012(5) 0.035(5) Uani 1 1 d D U . . .
C12_1 C 0.7619(18) 0.3324(17) 0.2196(5) 0.036(5) Uani 1 1 d D U . . .
H12_1 H 0.833765 0.255520 0.215601 0.044 Uiso 1 1 calc R U . . .
C13_1 C 0.6632(19) 0.3329(19) 0.2444(5) 0.037(5) Uani 1 1 d D U . . .
H13_1 H 0.667534 0.257972 0.257379 0.044 Uiso 1 1 calc R U . . .
C14_1 C 0.5626(18) 0.4440(17) 0.2490(5) 0.037(5) Uani 1 1 d D U . . .
H14_1 H 0.496193 0.445001 0.265773 0.044 Uiso 1 1 calc R U . . .
C15_1 C 0.5490(16) 0.5587(16) 0.2307(5) 0.033(5) Uani 1 1 d D U . . .
C16_1 C 0.4409(17) 0.6729(18) 0.2374(6) 0.047(6) Uani 1 1 d D U . . .
H16_1 H 0.373486 0.672805 0.253428 0.056 Uiso 1 1 calc R U . . .
C17_1 C 0.4351(17) 0.7809(18) 0.2210(6) 0.038(5) Uani 1 1 d D U . . .
H17_1 H 0.362980 0.857087 0.225477 0.046 Uiso 1 1 calc R U . . .
C18_1 C 0.5330(16) 0.7825(18) 0.1977(6) 0.039(5) Uani 1 1 d D U . . .
H18_1 H 0.524922 0.860737 0.186524 0.047 Uiso 1 1 calc R U . . .
C19_1 C 0.6397(15) 0.6784(16) 0.1899(5) 0.031(5) Uani 1 1 d D U . . .
S20_1 S 0.8966(7) 0.7639(7) 0.1363(2) 0.060(2) Uani 1 1 d D . . . .
C20_1 C 0.6484(16) 0.5588(15) 0.2066(5) 0.035(5) Uani 1 1 d D U . . .
C21_1 C 0.7575(17) 0.7904(17) 0.1589(6) 0.043(6) Uani 1 1 d D U . . .
H21_1 H 0.695058 0.870670 0.164712 0.051 Uiso 1 1 calc R U . . .
C22_1 C 0.7437(16) 0.6847(16) 0.1679(5) 0.033(5) Uani 1 1 d D U . . .
C23_1 C 0.8549(16) 0.5794(14) 0.1572(5) 0.038(5) Uani 1 1 d D U . . .
C24_1 C 0.9442(18) 0.6073(15) 0.1391(6) 0.047(6) Uani 1 1 d D U . . .
H24_1 H 1.022418 0.547710 0.129300 0.056 Uiso 1 1 calc R U . . .
C31_1 C 0.7880(16) 0.4265(19) 0.1171(4) 0.037(5) Uani 1 1 d D U . . .
C32_1 C 0.8102(19) 0.478(2) 0.0811(4) 0.041(5) Uani 1 1 d D U . . .
H32_1 H 0.868081 0.510502 0.079463 0.050 Uiso 1 1 calc R U . . .
C33_1 C 0.748(2) 0.481(2) 0.0471(5) 0.045(6) Uani 1 1 d D U . . .
H33_1 H 0.764230 0.515524 0.022144 0.054 Uiso 1 1 calc R U . . .
C34_1 C 0.664(2) 0.434(2) 0.0497(5) 0.054(6) Uani 1 1 d D U . . .
H34_1 H 0.621061 0.436235 0.026593 0.065 Uiso 1 1 calc R U . . .
C35_1 C 0.6406(18) 0.385(2) 0.0860(5) 0.042(5) Uani 1 1 d D U . . .
H35_1 H 0.581303 0.353578 0.087687 0.050 Uiso 1 1 calc R U . . .
C36_1 C 0.7029(17) 0.3799(19) 0.1197(5) 0.032(5) Uani 1 1 d D U . . .
H36_1 H 0.687357 0.344880 0.144594 0.039 Uiso 1 1 calc R U . . .
C41_1 C 0.9801(14) 0.0059(14) 0.0630(4) 0.024(4) Uani 1 1 d D U . . .
C42_1 C 0.8794(16) 0.1185(16) 0.0496(5) 0.030(5) Uani 1 1 d D U . . .
H42_1 H 0.872811 0.194077 0.056978 0.036 Uiso 1 1 calc R U . . .
C43_1 C 0.7861(17) 0.1210(18) 0.0249(5) 0.037(5) Uani 1 1 d D U . . .
H43_1 H 0.714815 0.196796 0.016231 0.044 Uiso 1 1 calc R U . . .
C44_1 C 0.8036(17) 0.0105(17) 0.0144(5) 0.035(5) Uani 1 1 d D U . . .
H44_1 H 0.745464 0.012076 -0.003932 0.042 Uiso 1 1 calc R U . . .
C45_1 C 0.9007(16) -0.1066(16) 0.0283(5) 0.029(4) Uani 1 1 d D U . . .
C46_1 C 0.9066(19) -0.2189(17) 0.0181(6) 0.043(5) Uani 1 1 d D U . . .
H46_1 H 0.839567 -0.217651 0.004118 0.052 Uiso 1 1 calc R U . . .
C47_1 C 1.0083(19) -0.3261(18) 0.0287(6) 0.047(6) Uani 1 1 d D U . . .
H47_1 H 1.014316 -0.401292 0.021161 0.056 Uiso 1 1 calc R U . . .
C48_1 C 1.1053(18) -0.3307(17) 0.0503(6) 0.036(5) Uani 1 1 d D U . . .
H48_1 H 1.173326 -0.410023 0.058143 0.043 Uiso 1 1 calc R U . . .
C49_1 C 1.1086(15) -0.2289(15) 0.0609(5) 0.032(4) Uani 1 1 d D U . . .
S50_1 S 1.4417(6) -0.3094(7) 0.1038(2) 0.056(2) Uani 1 1 d D . . . .
C50_1 C 0.9957(15) -0.1092(14) 0.0517(5) 0.025(4) Uani 1 1 d D U . . .
C51_1 C 1.3331(16) -0.3334(16) 0.0817(6) 0.043(6) Uani 1 1 d D U . . .
H51_1 H 1.351739 -0.409600 0.071570 0.052 Uiso 1 1 calc R U . . .
C52_1 C 1.2157(14) -0.2324(15) 0.0797(5) 0.032(5) Uani 1 1 d D U . . .
C53_1 C 1.2189(14) -0.1321(14) 0.0961(5) 0.031(4) Uani 1 1 d D U . . .
C54_1 C 1.3331(14) -0.1586(14) 0.1112(6) 0.035(5) Uani 1 1 d D U . . .
H54_1 H 1.350045 -0.102434 0.123854 0.042 Uiso 1 1 calc R U . . .
C61_1 C 1.0120(13) -0.0015(17) 0.1478(4) 0.024(4) Uani 1 1 d D U . . .
C62_1 C 1.0930(17) -0.057(3) 0.1801(4) 0.062(8) Uani 1 1 d D U . . .
H62_1 H 1.181537 -0.092697 0.176427 0.074 Uiso 1 1 calc R U . . .
C63_1 C 1.0422(18) -0.060(3) 0.2177(5) 0.061(7) Uani 1 1 d D U . . .
H63_1 H 1.096470 -0.091851 0.240122 0.073 Uiso 1 1 calc R U . . .
C64_1 C 0.9153(17) -0.018(2) 0.2233(5) 0.043(6) Uani 1 1 d D U . . .
H64_1 H 0.882870 -0.028088 0.248871 0.051 Uiso 1 1 calc R U . . .
C65_1 C 0.8360(16) 0.040(2) 0.1914(5) 0.043(6) Uani 1 1 d D U . . .
H65_1 H 0.747474 0.075366 0.195202 0.052 Uiso 1 1 calc R U . . .
C66_1 C 0.8845(15) 0.046(2) 0.1536(5) 0.041(6) Uani 1 1 d D U . . .
H66_1 H 0.829134 0.083116 0.131454 0.049 Uiso 1 1 calc R U . . .
Au1_2 Au 0.37289(8) 0.85688(8) 0.41092(2) 0.0256(2) Uani 1 1 d D . . . .
Au2_2 Au 0.43828(8) 0.75970(8) 0.32925(2) 0.0304(3) Uani 1 1 d D . . . .
S1_2 S 0.3230(6) 0.6948(5) 0.42551(17) 0.0350(16) Uani 1 1 d D . . . .
S3_2 S 0.1000(7) 0.6858(6) 0.46316(19) 0.050(2) Uani 1 1 d D . . . .
C1_2 C 0.1709(14) 0.7648(15) 0.4417(6) 0.033(5) Uani 1 1 d D U . . .
O2_2 O 0.1138(12) 0.8908(11) 0.4373(4) 0.036(4) Uani 1 1 d D U . . .
C3_2 C -0.0177(17) 0.9571(17) 0.4457(8) 0.050(7) Uani 1 1 d D U . . .
H3A_2 H -0.034281 0.940599 0.474122 0.060 Uiso 1 1 calc R U . . .
H3B_2 H -0.065468 0.931032 0.429351 0.060 Uiso 1 1 calc R U . . .
C4_2 C -0.0566(19) 1.0934(17) 0.4356(6) 0.036(5) Uani 1 1 d D U . . .
H4A_2 H -0.140361 1.143186 0.446619 0.054 Uiso 1 1 calc R U . . .
H4B_2 H -0.058721 1.112031 0.406556 0.054 Uiso 1 1 calc R U . . .
H4C_2 H 0.004129 1.113491 0.446914 0.054 Uiso 1 1 calc R U . . .
S2_2 S 0.2302(5) 0.9096(6) 0.31821(18) 0.0463(19) Uani 1 1 d D . . . .
S4_2 S -0.0073(6) 0.9007(7) 0.3379(2) 0.063(2) Uani 1 1 d D . . . .
C5_2 C 0.1448(15) 0.8302(16) 0.3280(6) 0.043(6) Uani 1 1 d D U . . .
O6_2 O 0.2148(14) 0.7058(13) 0.3255(5) 0.047(4) Uani 1 1 d D U . . .
C7_2 C 0.149(2) 0.6342(19) 0.3346(8) 0.053(6) Uani 1 1 d D U . . .
H7A_2 H 0.066582 0.673842 0.320686 0.064 Uiso 1 1 calc R U . . .
H7B_2 H 0.133687 0.625722 0.363617 0.064 Uiso 1 1 calc R U . . .
C8_2 C 0.234(2) 0.509(2) 0.3200(8) 0.061(7) Uani 1 1 d D U . . .
H8A_2 H 0.189185 0.459990 0.320630 0.091 Uiso 1 1 calc R U . . .
H8B_2 H 0.308455 0.465354 0.337251 0.091 Uiso 1 1 calc R U . . .
H8C_2 H 0.261099 0.521084 0.292659 0.091 Uiso 1 1 calc R U . . .
P1_2 P 0.4137(5) 1.0195(5) 0.40271(14) 0.0239(14) Uani 1 1 d D . . . .
P2_2 P 0.6368(5) 0.6091(5) 0.33918(15) 0.0264(15) Uani 1 1 d D . . . .
C11_2 C 0.5140(15) 1.0277(15) 0.4390(5) 0.028(4) Uani 1 1 d D U . . .
C12_2 C 0.6108(15) 0.9187(16) 0.4555(5) 0.029(5) Uani 1 1 d D U . . .
H12_2 H 0.617218 0.841646 0.449681 0.035 Uiso 1 1 calc R U . . .
C13_2 C 0.7012(17) 0.9182(18) 0.4809(6) 0.035(5) Uani 1 1 d D U . . .
H13_2 H 0.763353 0.842562 0.493799 0.042 Uiso 1 1 calc R U . . .
C14_2 C 0.6964(17) 1.0293(17) 0.4863(5) 0.035(5) Uani 1 1 d D U . . .
H14_2 H 0.763370 1.029633 0.499860 0.042 Uiso 1 1 calc R U . . .
C15_2 C 0.5940(17) 1.1446(16) 0.4721(5) 0.033(5) Uani 1 1 d D U . . .
C16_2 C 0.5897(19) 1.2595(17) 0.4793(6) 0.040(5) Uani 1 1 d D U . . .
H16_2 H 0.656364 1.259383 0.493233 0.048 Uiso 1 1 calc R U . . .
C17_2 C 0.4912(19) 1.3675(19) 0.4664(6) 0.044(5) Uani 1 1 d D U . . .
H17_2 H 0.488223 1.443927 0.471171 0.053 Uiso 1 1 calc R U . . .
C18_2 C 0.3932(19) 1.3679(17) 0.4462(6) 0.039(5) Uani 1 1 d D U . . .
H18_2 H 0.325091 1.446059 0.437390 0.047 Uiso 1 1 calc R U . . .
C19_2 C 0.3889(15) 1.2645(15) 0.4382(5) 0.028(4) Uani 1 1 d D U . . .
S20_2 S 0.0524(6) 1.3427(6) 0.3970(2) 0.049(2) Uani 1 1 d D . . . .
C20_2 C 0.5002(15) 1.1443(14) 0.4489(5) 0.025(4) Uani 1 1 d D U . . .
C21_2 C 0.1634(15) 1.3676(15) 0.4174(6) 0.034(5) Uani 1 1 d D U . . .
H21_2 H 0.145625 1.445749 0.425815 0.041 Uiso 1 1 calc R U . . .
C22_2 C 0.2799(14) 1.2673(15) 0.4207(5) 0.027(4) Uani 1 1 d D U . . .
C23_2 C 0.2777(14) 1.1662(13) 0.4048(5) 0.026(4) Uani 1 1 d D U . . .
C24_2 C 0.1602(15) 1.1909(14) 0.3917(6) 0.031(5) Uani 1 1 d D U . . .
H24_2 H 0.141761 1.132088 0.381334 0.037 Uiso 1 1 calc R U . . .
C31_2 C 0.4869(13) 1.0315(18) 0.3541(4) 0.030(5) Uani 1 1 d D U . . .
C32_2 C 0.4087(16) 1.086(2) 0.3214(4) 0.047(6) Uani 1 1 d D U . . .
H32_2 H 0.320204 1.118122 0.324517 0.056 Uiso 1 1 calc R U . . .
C33_2 C 0.4600(18) 1.093(3) 0.2841(5) 0.058(7) Uani 1 1 d D U . . .
H33_2 H 0.406389 1.128975 0.261538 0.069 Uiso 1 1 calc R U . . .
C34_2 C 0.5876(16) 1.049(2) 0.2794(5) 0.040(6) Uani 1 1 d D U . . .
H34_2 H 0.622717 1.054977 0.253886 0.048 Uiso 1 1 calc R U . . .
C35_2 C 0.6636(16) 0.996(2) 0.3124(5) 0.045(6) Uani 1 1 d D U . . .
H35_2 H 0.752206 0.962442 0.309310 0.054 Uiso 1 1 calc R U . . .
C36_2 C 0.6136(14) 0.9917(19) 0.3501(4) 0.028(5) Uani 1 1 d D U . . .
H36_2 H 0.666483 0.961191 0.372859 0.034 Uiso 1 1 calc R U . . .
C41_2 C 0.7539(15) 0.5939(15) 0.3011(4) 0.028(4) Uani 1 1 d D U . . .
C42_2 C 0.7453(18) 0.7000(17) 0.2807(5) 0.035(5) Uani 1 1 d D U . . .
H42_2 H 0.670185 0.775663 0.283044 0.042 Uiso 1 1 calc R U . . .
C43_2 C 0.8436(19) 0.7025(19) 0.2563(6) 0.046(6) Uani 1 1 d D U . . .
H43_2 H 0.838347 0.777710 0.243223 0.055 Uiso 1 1 calc R U . . .
C44_2 C 0.9461(19) 0.5904(17) 0.2526(6) 0.041(6) Uani 1 1 d D U . . .
H44_2 H 1.015559 0.589529 0.237619 0.050 Uiso 1 1 calc R U . . .
C45_2 C 0.9564(17) 0.4747(16) 0.2696(6) 0.036(5) Uani 1 1 d D U . . .
C46_2 C 1.061(2) 0.3600(18) 0.2630(6) 0.048(6) Uani 1 1 d D U . . .
H46_2 H 1.129267 0.359079 0.247005 0.057 Uiso 1 1 calc R U . . .
C47_2 C 1.0670(19) 0.2524(19) 0.2790(6) 0.048(6) Uani 1 1 d D U . . .
H47_2 H 1.138145 0.176312 0.273691 0.058 Uiso 1 1 calc R U . . .
C48_2 C 0.9707(18) 0.2496(17) 0.3032(6) 0.043(6) Uani 1 1 d D U . . .
H48_2 H 0.979615 0.171846 0.315120 0.051 Uiso 1 1 calc R U . . .
C49_2 C 0.8637(16) 0.3559(15) 0.3102(5) 0.030(5) Uani 1 1 d D U . . .
S50_2 S 0.6076(7) 0.2726(7) 0.3638(2) 0.058(2) Uani 1 1 d D . . . .
C50_2 C 0.8580(15) 0.4755(14) 0.2947(5) 0.028(4) Uani 1 1 d D U . . .
C51_2 C 0.7474(17) 0.2464(16) 0.3419(6) 0.045(6) Uani 1 1 d D U . . .
H51_2 H 0.810735 0.165995 0.336489 0.054 Uiso 1 1 calc R U . . .
C52_2 C 0.7606(15) 0.3514(15) 0.3328(6) 0.032(5) Uani 1 1 d D U . . .
C53_2 C 0.6503(16) 0.4566(14) 0.3450(6) 0.034(5) Uani 1 1 d D U . . .
C54_2 C 0.5573(17) 0.4302(15) 0.3608(6) 0.042(6) Uani 1 1 d D U . . .
H54_2 H 0.476697 0.490182 0.368926 0.050 Uiso 1 1 calc R U . . .
C61_2 C 0.7151(15) 0.6128(17) 0.3839(4) 0.027(4) Uani 1 1 d D U . . .
C62_2 C 0.6934(17) 0.5620(18) 0.4199(4) 0.033(5) Uani 1 1 d D U . . .
H62_2 H 0.634422 0.530431 0.421584 0.039 Uiso 1 1 calc R U . . .
C63_2 C 0.7561(19) 0.5561(19) 0.4538(5) 0.040(5) Uani 1 1 d D U . . .
H63_2 H 0.743152 0.517453 0.478285 0.048 Uiso 1 1 calc R U . . .
C64_2 C 0.8378(19) 0.607(2) 0.4519(5) 0.045(6) Uani 1 1 d D U . . .
H64_2 H 0.879293 0.605208 0.475218 0.053 Uiso 1 1 calc R U . . .
C65_2 C 0.8588(18) 0.659(2) 0.4160(5) 0.043(6) Uani 1 1 d D U . . .
H65_2 H 0.914489 0.694774 0.414484 0.052 Uiso 1 1 calc R U . . .
C66_2 C 0.7987(17) 0.6604(19) 0.3820(5) 0.034(5) Uani 1 1 d D U . . .
H66_2 H 0.815373 0.694399 0.357126 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1_1 P1_1 2.250(5) . ?
Au1_1 S1_1 2.330(6) . ?
Au1_1 Au2_1 3.0502(16) . ?
Au2_1 P2_1 2.250(6) . ?
Au2_1 S2_1 2.335(6) . ?
S1_1 C1_1 1.710(16) . ?
S3_1 C1_1 1.639(15) . ?
C1_1 O2_1 1.352(17) . ?
O2_1 C3_1 1.424(18) . ?
C3_1 C4_1 1.50(2) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
S2_1 C5_1 1.730(15) . ?
S4_1 C5_1 1.645(15) . ?
C5_1 O6_1 1.351(17) . ?
O6_1 C7_1 1.439(17) . ?
C7_1 C8_1 1.51(2) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
P1_1 C23_1 1.788(15) . ?
P1_1 C11_1 1.798(14) . ?
P1_1 C31_1 1.838(13) . ?
P2_1 C53_1 1.794(14) . ?
P2_1 C41_1 1.812(14) . ?
P2_1 C61_1 1.837(12) . ?
C11_1 C12_1 1.376(18) . ?
C11_1 C20_1 1.436(17) . ?
C12_1 C13_1 1.414(18) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.349(18) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.408(18) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C20_1 1.409(17) . ?
C15_1 C16_1 1.424(18) . ?
C16_1 C17_1 1.35(2) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.389(18) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.357(17) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C22_1 1.449(17) . ?
C19_1 C20_1 1.467(18) . ?
S20_1 C21_1 1.702(15) . ?
S20_1 C24_1 1.715(16) . ?
C21_1 C22_1 1.378(18) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.419(17) . ?
C23_1 C24_1 1.369(18) . ?
C24_1 H24_1 0.9500 . ?
C31_1 C32_1 1.378(14) . ?
C31_1 C36_1 1.380(14) . ?
C32_1 C33_1 1.388(15) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.378(15) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.378(15) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.380(15) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C41_1 C42_1 1.387(17) . ?
C41_1 C50_1 1.422(17) . ?
C42_1 C43_1 1.421(18) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.353(18) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.407(18) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C50_1 1.411(17) . ?
C45_1 C46_1 1.421(18) . ?
C46_1 C47_1 1.335(19) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.385(19) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.352(18) . ?
C48_1 H48_1 0.9500 . ?
C49_1 C52_1 1.447(17) . ?
C49_1 C50_1 1.472(17) . ?
S50_1 C51_1 1.692(16) . ?
S50_1 C54_1 1.725(15) . ?
C51_1 C52_1 1.371(17) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.417(18) . ?
C53_1 C54_1 1.370(17) . ?
C54_1 H54_1 0.9500 . ?
C61_1 C66_1 1.373(14) . ?
C61_1 C62_1 1.391(14) . ?
C62_1 C63_1 1.383(15) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.372(15) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.372(15) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.384(15) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
Au1_2 P1_2 2.248(5) . ?
Au1_2 S1_2 2.324(6) . ?
Au1_2 Au2_2 3.0429(15) . ?
Au2_2 P2_2 2.243(5) . ?
Au2_2 S2_2 2.326(5) . ?
S1_2 C1_2 1.704(15) . ?
S3_2 C1_2 1.655(15) . ?
C1_2 O2_2 1.355(16) . ?
O2_2 C3_2 1.428(17) . ?
C3_2 C4_2 1.51(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
S2_2 C5_2 1.715(16) . ?
S4_2 C5_2 1.649(15) . ?
C5_2 O6_2 1.360(17) . ?
O6_2 C7_2 1.436(17) . ?
C7_2 C8_2 1.51(2) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
P1_2 C23_2 1.778(14) . ?
P1_2 C11_2 1.810(14) . ?
P1_2 C31_2 1.847(12) . ?
P2_2 C53_2 1.784(14) . ?
P2_2 C41_2 1.813(14) . ?
P2_2 C61_2 1.840(13) . ?
C11_2 C12_2 1.376(17) . ?
C11_2 C20_2 1.431(17) . ?
C12_2 C13_2 1.419(18) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.366(19) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.422(18) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C20_2 1.409(17) . ?
C15_2 C16_2 1.430(18) . ?
C16_2 C17_2 1.34(2) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.393(19) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.346(17) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C22_2 1.451(17) . ?
C19_2 C20_2 1.474(17) . ?
S20_2 C21_2 1.694(15) . ?
S20_2 C24_2 1.718(15) . ?
C21_2 C22_2 1.363(17) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.414(17) . ?
C23_2 C24_2 1.386(17) . ?
C24_2 H24_2 0.9500 . ?
C31_2 C36_2 1.368(14) . ?
C31_2 C32_2 1.382(14) . ?
C32_2 C33_2 1.386(15) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.374(15) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.376(15) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.385(15) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C41_2 C42_2 1.361(17) . ?
C41_2 C50_2 1.432(17) . ?
C42_2 C43_2 1.416(18) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.361(19) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.417(19) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.411(18) . ?
C45_2 C50_2 1.416(17) . ?
C46_2 C47_2 1.34(2) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.393(19) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.367(17) . ?
C48_2 H48_2 0.9500 . ?
C49_2 C52_2 1.441(17) . ?
C49_2 C50_2 1.469(18) . ?
S50_2 C51_2 1.701(16) . ?
S50_2 C54_2 1.720(16) . ?
C51_2 C52_2 1.367(18) . ?
C51_2 H51_2 0.9500 . ?
C52_2 C53_2 1.429(17) . ?
C53_2 C54_2 1.370(18) . ?
C54_2 H54_2 0.9500 . ?
C61_2 C62_2 1.373(14) . ?
C61_2 C66_2 1.374(14) . ?
C62_2 C63_2 1.381(15) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.380(15) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.378(15) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.385(15) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1_1 Au1_1 S1_1 177.7(3) . . ?
P1_1 Au1_1 Au2_1 100.42(14) . . ?
S1_1 Au1_1 Au2_1 81.22(17) . . ?
P2_1 Au2_1 S2_1 173.7(2) . . ?
P2_1 Au2_1 Au1_1 101.65(14) . . ?
S2_1 Au2_1 Au1_1 84.67(15) . . ?
C1_1 S1_1 Au1_1 104.6(6) . . ?
O2_1 C1_1 S3_1 123.0(13) . . ?
O2_1 C1_1 S1_1 113.7(12) . . ?
S3_1 C1_1 S1_1 123.3(12) . . ?
C1_1 O2_1 C3_1 116.9(16) . . ?
O2_1 C3_1 C4_1 108.5(19) . . ?
O2_1 C3_1 H3A_1 110.0 . . ?
C4_1 C3_1 H3A_1 110.0 . . ?
O2_1 C3_1 H3B_1 110.0 . . ?
C4_1 C3_1 H3B_1 110.0 . . ?
H3A_1 C3_1 H3B_1 108.4 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C5_1 S2_1 Au2_1 104.0(6) . . ?
O6_1 C5_1 S4_1 123.3(12) . . ?
O6_1 C5_1 S2_1 114.5(11) . . ?
S4_1 C5_1 S2_1 121.9(10) . . ?
C5_1 O6_1 C7_1 117.8(14) . . ?
O6_1 C7_1 C8_1 107.6(17) . . ?
O6_1 C7_1 H7A_1 110.2 . . ?
C8_1 C7_1 H7A_1 110.2 . . ?
O6_1 C7_1 H7B_1 110.2 . . ?
C8_1 C7_1 H7B_1 110.2 . . ?
H7A_1 C7_1 H7B_1 108.5 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C23_1 P1_1 C11_1 100.7(8) . . ?
C23_1 P1_1 C31_1 103.1(8) . . ?
C11_1 P1_1 C31_1 103.8(8) . . ?
C23_1 P1_1 Au1_1 113.1(6) . . ?
C11_1 P1_1 Au1_1 118.2(6) . . ?
C31_1 P1_1 Au1_1 115.7(7) . . ?
C53_1 P2_1 C41_1 100.9(8) . . ?
C53_1 P2_1 C61_1 104.2(8) . . ?
C41_1 P2_1 C61_1 105.1(7) . . ?
C53_1 P2_1 Au2_1 113.3(6) . . ?
C41_1 P2_1 Au2_1 116.2(5) . . ?
C61_1 P2_1 Au2_1 115.4(7) . . ?
C12_1 C11_1 C20_1 120.7(14) . . ?
C12_1 C11_1 P1_1 116.8(12) . . ?
C20_1 C11_1 P1_1 120.9(11) . . ?
C11_1 C12_1 C13_1 121.2(16) . . ?
C11_1 C12_1 H12_1 119.4 . . ?
C13_1 C12_1 H12_1 119.4 . . ?
C14_1 C13_1 C12_1 117.3(16) . . ?
C14_1 C13_1 H13_1 121.3 . . ?
C12_1 C13_1 H13_1 121.3 . . ?
C13_1 C14_1 C15_1 124.6(16) . . ?
C13_1 C14_1 H14_1 117.7 . . ?
C15_1 C14_1 H14_1 117.7 . . ?
C14_1 C15_1 C20_1 118.1(14) . . ?
C14_1 C15_1 C16_1 121.5(15) . . ?
C20_1 C15_1 C16_1 120.3(15) . . ?
C17_1 C16_1 C15_1 119.4(16) . . ?
C17_1 C16_1 H16_1 120.3 . . ?
C15_1 C16_1 H16_1 120.3 . . ?
C16_1 C17_1 C18_1 121.0(17) . . ?
C16_1 C17_1 H17_1 119.5 . . ?
C18_1 C17_1 H17_1 119.5 . . ?
C19_1 C18_1 C17_1 123.5(17) . . ?
C19_1 C18_1 H18_1 118.2 . . ?
C17_1 C18_1 H18_1 118.2 . . ?
C18_1 C19_1 C22_1 121.7(15) . . ?
C18_1 C19_1 C20_1 117.1(14) . . ?
C22_1 C19_1 C20_1 121.1(14) . . ?
C21_1 S20_1 C24_1 91.1(9) . . ?
C15_1 C20_1 C11_1 117.9(13) . . ?
C15_1 C20_1 C19_1 118.7(14) . . ?
C11_1 C20_1 C19_1 123.3(13) . . ?
C22_1 C21_1 S20_1 113.9(13) . . ?
C22_1 C21_1 H21_1 123.1 . . ?
S20_1 C21_1 H21_1 123.1 . . ?
C21_1 C22_1 C23_1 109.6(14) . . ?
C21_1 C22_1 C19_1 125.6(15) . . ?
C23_1 C22_1 C19_1 124.3(14) . . ?
C24_1 C23_1 C22_1 114.0(14) . . ?
C24_1 C23_1 P1_1 123.5(13) . . ?
C22_1 C23_1 P1_1 122.1(12) . . ?
C23_1 C24_1 S20_1 111.3(13) . . ?
C23_1 C24_1 H24_1 124.4 . . ?
S20_1 C24_1 H24_1 124.4 . . ?
C32_1 C31_1 C36_1 120.2(13) . . ?
C32_1 C31_1 P1_1 119.4(11) . . ?
C36_1 C31_1 P1_1 120.3(10) . . ?
C31_1 C32_1 C33_1 120.2(15) . . ?
C31_1 C32_1 H32_1 119.9 . . ?
C33_1 C32_1 H32_1 119.9 . . ?
C34_1 C33_1 C32_1 119.5(15) . . ?
C34_1 C33_1 H33_1 120.2 . . ?
C32_1 C33_1 H33_1 120.2 . . ?
C35_1 C34_1 C33_1 120.1(16) . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C34_1 C35_1 C36_1 120.6(16) . . ?
C34_1 C35_1 H35_1 119.7 . . ?
C36_1 C35_1 H35_1 119.7 . . ?
C35_1 C36_1 C31_1 119.4(14) . . ?
C35_1 C36_1 H36_1 120.3 . . ?
C31_1 C36_1 H36_1 120.3 . . ?
C42_1 C41_1 C50_1 121.9(13) . . ?
C42_1 C41_1 P2_1 115.4(12) . . ?
C50_1 C41_1 P2_1 122.5(10) . . ?
C41_1 C42_1 C43_1 120.1(16) . . ?
C41_1 C42_1 H42_1 119.9 . . ?
C43_1 C42_1 H42_1 119.9 . . ?
C44_1 C43_1 C42_1 116.9(16) . . ?
C44_1 C43_1 H43_1 121.5 . . ?
C42_1 C43_1 H43_1 121.5 . . ?
C43_1 C44_1 C45_1 125.3(16) . . ?
C43_1 C44_1 H44_1 117.3 . . ?
C45_1 C44_1 H44_1 117.3 . . ?
C44_1 C45_1 C50_1 117.6(15) . . ?
C44_1 C45_1 C46_1 121.7(15) . . ?
C50_1 C45_1 C46_1 120.7(14) . . ?
C47_1 C46_1 C45_1 118.6(17) . . ?
C47_1 C46_1 H46_1 120.7 . . ?
C45_1 C46_1 H46_1 120.7 . . ?
C46_1 C47_1 C48_1 121.8(18) . . ?
C46_1 C47_1 H47_1 119.1 . . ?
C48_1 C47_1 H47_1 119.1 . . ?
C49_1 C48_1 C47_1 123.8(16) . . ?
C49_1 C48_1 H48_1 118.1 . . ?
C47_1 C48_1 H48_1 118.1 . . ?
C48_1 C49_1 C52_1 123.9(15) . . ?
C48_1 C49_1 C50_1 116.2(14) . . ?
C52_1 C49_1 C50_1 119.9(14) . . ?
C51_1 S50_1 C54_1 91.9(8) . . ?
C45_1 C50_1 C41_1 117.8(13) . . ?
C45_1 C50_1 C49_1 118.4(13) . . ?
C41_1 C50_1 C49_1 123.7(13) . . ?
C52_1 C51_1 S50_1 113.7(13) . . ?
C52_1 C51_1 H51_1 123.2 . . ?
S50_1 C51_1 H51_1 123.2 . . ?
C51_1 C52_1 C53_1 109.8(13) . . ?
C51_1 C52_1 C49_1 123.9(15) . . ?
C53_1 C52_1 C49_1 126.2(14) . . ?
C54_1 C53_1 C52_1 114.8(13) . . ?
C54_1 C53_1 P2_1 123.1(13) . . ?
C52_1 C53_1 P2_1 122.1(12) . . ?
C53_1 C54_1 S50_1 109.8(12) . . ?
C53_1 C54_1 H54_1 125.1 . . ?
S50_1 C54_1 H54_1 125.1 . . ?
C66_1 C61_1 C62_1 119.7(13) . . ?
C66_1 C61_1 P2_1 122.4(10) . . ?
C62_1 C61_1 P2_1 117.8(11) . . ?
C63_1 C62_1 C61_1 118.8(15) . . ?
C63_1 C62_1 H62_1 120.6 . . ?
C61_1 C62_1 H62_1 120.6 . . ?
C64_1 C63_1 C62_1 121.5(15) . . ?
C64_1 C63_1 H63_1 119.3 . . ?
C62_1 C63_1 H63_1 119.3 . . ?
C65_1 C64_1 C63_1 119.0(15) . . ?
C65_1 C64_1 H64_1 120.5 . . ?
C63_1 C64_1 H64_1 120.5 . . ?
C64_1 C65_1 C66_1 120.2(15) . . ?
C64_1 C65_1 H65_1 119.9 . . ?
C66_1 C65_1 H65_1 119.9 . . ?
C61_1 C66_1 C65_1 120.5(14) . . ?
C61_1 C66_1 H66_1 119.8 . . ?
C65_1 C66_1 H66_1 119.8 . . ?
P1_2 Au1_2 S1_2 174.4(2) . . ?
P1_2 Au1_2 Au2_2 101.88(13) . . ?
S1_2 Au1_2 Au2_2 83.69(15) . . ?
P2_2 Au2_2 S2_2 177.6(2) . . ?
P2_2 Au2_2 Au1_2 101.03(14) . . ?
S2_2 Au2_2 Au1_2 80.24(17) . . ?
C1_2 S1_2 Au1_2 104.5(6) . . ?
O2_2 C1_2 S3_2 122.3(12) . . ?
O2_2 C1_2 S1_2 114.8(11) . . ?
S3_2 C1_2 S1_2 122.8(10) . . ?
C1_2 O2_2 C3_2 118.6(14) . . ?
O2_2 C3_2 C4_2 106.9(15) . . ?
O2_2 C3_2 H3A_2 110.3 . . ?
C4_2 C3_2 H3A_2 110.3 . . ?
O2_2 C3_2 H3B_2 110.3 . . ?
C4_2 C3_2 H3B_2 110.3 . . ?
H3A_2 C3_2 H3B_2 108.6 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C5_2 S2_2 Au2_2 104.6(6) . . ?
O6_2 C5_2 S4_2 124.7(13) . . ?
O6_2 C5_2 S2_2 112.9(12) . . ?
S4_2 C5_2 S2_2 122.4(11) . . ?
C5_2 O6_2 C7_2 115.2(15) . . ?
O6_2 C7_2 C8_2 104.6(17) . . ?
O6_2 C7_2 H7A_2 110.8 . . ?
C8_2 C7_2 H7A_2 110.8 . . ?
O6_2 C7_2 H7B_2 110.8 . . ?
C8_2 C7_2 H7B_2 110.8 . . ?
H7A_2 C7_2 H7B_2 108.9 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C23_2 P1_2 C11_2 101.3(8) . . ?
C23_2 P1_2 C31_2 104.9(8) . . ?
C11_2 P1_2 C31_2 105.0(8) . . ?
C23_2 P1_2 Au1_2 113.9(6) . . ?
C11_2 P1_2 Au1_2 117.5(6) . . ?
C31_2 P1_2 Au1_2 112.8(7) . . ?
C53_2 P2_2 C41_2 101.8(8) . . ?
C53_2 P2_2 C61_2 103.0(8) . . ?
C41_2 P2_2 C61_2 101.6(8) . . ?
C53_2 P2_2 Au2_2 113.3(6) . . ?
C41_2 P2_2 Au2_2 118.9(5) . . ?
C61_2 P2_2 Au2_2 116.1(6) . . ?
C12_2 C11_2 C20_2 119.6(13) . . ?
C12_2 C11_2 P1_2 118.6(12) . . ?
C20_2 C11_2 P1_2 121.6(10) . . ?
C11_2 C12_2 C13_2 121.7(16) . . ?
C11_2 C12_2 H12_2 119.1 . . ?
C13_2 C12_2 H12_2 119.1 . . ?
C14_2 C13_2 C12_2 118.2(15) . . ?
C14_2 C13_2 H13_2 120.9 . . ?
C12_2 C13_2 H13_2 120.9 . . ?
C13_2 C14_2 C15_2 121.8(16) . . ?
C13_2 C14_2 H14_2 119.1 . . ?
C15_2 C14_2 H14_2 119.1 . . ?
C20_2 C15_2 C14_2 119.2(15) . . ?
C20_2 C15_2 C16_2 120.3(14) . . ?
C14_2 C15_2 C16_2 120.4(15) . . ?
C17_2 C16_2 C15_2 119.7(17) . . ?
C17_2 C16_2 H16_2 120.2 . . ?
C15_2 C16_2 H16_2 120.2 . . ?
C16_2 C17_2 C18_2 120.2(18) . . ?
C16_2 C17_2 H17_2 119.9 . . ?
C18_2 C17_2 H17_2 119.9 . . ?
C19_2 C18_2 C17_2 124.2(17) . . ?
C19_2 C18_2 H18_2 117.9 . . ?
C17_2 C18_2 H18_2 117.9 . . ?
C18_2 C19_2 C22_2 123.0(15) . . ?
C18_2 C19_2 C20_2 117.2(14) . . ?
C22_2 C19_2 C20_2 119.9(14) . . ?
C21_2 S20_2 C24_2 91.0(8) . . ?
C15_2 C20_2 C11_2 118.7(13) . . ?
C15_2 C20_2 C19_2 117.7(14) . . ?
C11_2 C20_2 C19_2 123.5(13) . . ?
C22_2 C21_2 S20_2 115.0(13) . . ?
C22_2 C21_2 H21_2 122.5 . . ?
S20_2 C21_2 H21_2 122.5 . . ?
C21_2 C22_2 C23_2 109.3(13) . . ?
C21_2 C22_2 C19_2 125.3(15) . . ?
C23_2 C22_2 C19_2 125.4(14) . . ?
C24_2 C23_2 C22_2 114.2(13) . . ?
C24_2 C23_2 P1_2 123.2(12) . . ?
C22_2 C23_2 P1_2 122.6(11) . . ?
C23_2 C24_2 S20_2 110.4(12) . . ?
C23_2 C24_2 H24_2 124.8 . . ?
S20_2 C24_2 H24_2 124.8 . . ?
C36_2 C31_2 C32_2 120.3(13) . . ?
C36_2 C31_2 P1_2 122.0(10) . . ?
C32_2 C31_2 P1_2 117.6(10) . . ?
C31_2 C32_2 C33_2 119.6(15) . . ?
C31_2 C32_2 H32_2 120.2 . . ?
C33_2 C32_2 H32_2 120.2 . . ?
C34_2 C33_2 C32_2 120.6(15) . . ?
C34_2 C33_2 H33_2 119.7 . . ?
C32_2 C33_2 H33_2 119.7 . . ?
C33_2 C34_2 C35_2 118.7(15) . . ?
C33_2 C34_2 H34_2 120.7 . . ?
C35_2 C34_2 H34_2 120.7 . . ?
C34_2 C35_2 C36_2 121.4(15) . . ?
C34_2 C35_2 H35_2 119.3 . . ?
C36_2 C35_2 H35_2 119.3 . . ?
C31_2 C36_2 C35_2 119.0(14) . . ?
C31_2 C36_2 H36_2 120.5 . . ?
C35_2 C36_2 H36_2 120.5 . . ?
C42_2 C41_2 C50_2 120.7(13) . . ?
C42_2 C41_2 P2_2 117.8(12) . . ?
C50_2 C41_2 P2_2 121.3(11) . . ?
C41_2 C42_2 C43_2 122.8(16) . . ?
C41_2 C42_2 H42_2 118.6 . . ?
C43_2 C42_2 H42_2 118.6 . . ?
C44_2 C43_2 C42_2 115.7(17) . . ?
C44_2 C43_2 H43_2 122.1 . . ?
C42_2 C43_2 H43_2 122.1 . . ?
C43_2 C44_2 C45_2 124.6(17) . . ?
C43_2 C44_2 H44_2 117.7 . . ?
C45_2 C44_2 H44_2 117.7 . . ?
C46_2 C45_2 C50_2 119.2(14) . . ?
C46_2 C45_2 C44_2 122.6(15) . . ?
C50_2 C45_2 C44_2 118.2(15) . . ?
C47_2 C46_2 C45_2 121.0(17) . . ?
C47_2 C46_2 H46_2 119.5 . . ?
C45_2 C46_2 H46_2 119.5 . . ?
C46_2 C47_2 C48_2 121.4(17) . . ?
C46_2 C47_2 H47_2 119.3 . . ?
C48_2 C47_2 H47_2 119.3 . . ?
C49_2 C48_2 C47_2 121.6(17) . . ?
C49_2 C48_2 H48_2 119.2 . . ?
C47_2 C48_2 H48_2 119.2 . . ?
C48_2 C49_2 C52_2 121.2(15) . . ?
C48_2 C49_2 C50_2 117.9(14) . . ?
C52_2 C49_2 C50_2 120.8(14) . . ?
C51_2 S50_2 C54_2 91.7(9) . . ?
C45_2 C50_2 C41_2 117.5(13) . . ?
C45_2 C50_2 C49_2 118.5(13) . . ?
C41_2 C50_2 C49_2 123.9(13) . . ?
C52_2 C51_2 S50_2 113.9(13) . . ?
C52_2 C51_2 H51_2 123.0 . . ?
S50_2 C51_2 H51_2 123.0 . . ?
C51_2 C52_2 C53_2 109.5(13) . . ?
C51_2 C52_2 C49_2 124.5(15) . . ?
C53_2 C52_2 C49_2 125.6(14) . . ?
C54_2 C53_2 C52_2 114.5(14) . . ?
C54_2 C53_2 P2_2 123.7(13) . . ?
C52_2 C53_2 P2_2 121.8(12) . . ?
C53_2 C54_2 S50_2 110.2(12) . . ?
C53_2 C54_2 H54_2 124.9 . . ?
S50_2 C54_2 H54_2 124.9 . . ?
C62_2 C61_2 C66_2 119.1(13) . . ?
C62_2 C61_2 P2_2 119.1(11) . . ?
C66_2 C61_2 P2_2 121.7(10) . . ?
C61_2 C62_2 C63_2 120.9(15) . . ?
C61_2 C62_2 H62_2 119.6 . . ?
C63_2 C62_2 H62_2 119.6 . . ?
C64_2 C63_2 C62_2 119.8(15) . . ?
C64_2 C63_2 H63_2 120.1 . . ?
C62_2 C63_2 H63_2 120.1 . . ?
C65_2 C64_2 C63_2 119.7(16) . . ?
C65_2 C64_2 H64_2 120.2 . . ?
C63_2 C64_2 H64_2 120.2 . . ?
C64_2 C65_2 C66_2 119.9(16) . . ?
C64_2 C65_2 H65_2 120.1 . . ?
C66_2 C65_2 H65_2 120.1 . . ?
C61_2 C66_2 C65_2 120.7(15) . . ?
C61_2 C66_2 H66_2 119.7 . . ?
C65_2 C66_2 H66_2 119.7 . . ?

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
Au1_1 S1_1 C1_1 O2_1 18.0(17) . . . . ?
Au1_1 S1_1 C1_1 S3_1 -163.0(12) . . . . ?
S3_1 C1_1 O2_1 C3_1 2(3) . . . . ?
S1_1 C1_1 O2_1 C3_1 -178.5(17) . . . . ?
C1_1 O2_1 C3_1 C4_1 -165(2) . . . . ?
Au2_1 S2_1 C5_1 O6_1 1.9(17) . . . . ?
Au2_1 S2_1 C5_1 S4_1 175.9(12) . . . . ?
S4_1 C5_1 O6_1 C7_1 8(3) . . . . ?
S2_1 C5_1 O6_1 C7_1 -178.3(17) . . . . ?
C5_1 O6_1 C7_1 C8_1 177(2) . . . . ?
C23_1 P1_1 C11_1 C12_1 -164.7(17) . . . . ?
C31_1 P1_1 C11_1 C12_1 88.8(18) . . . . ?
Au1_1 P1_1 C11_1 C12_1 -40.9(19) . . . . ?
C23_1 P1_1 C11_1 C20_1 29.3(18) . . . . ?
C31_1 P1_1 C11_1 C20_1 -77.2(18) . . . . ?
Au1_1 P1_1 C11_1 C20_1 153.1(14) . . . . ?
C20_1 C11_1 C12_1 C13_1 0(3) . . . . ?
P1_1 C11_1 C12_1 C13_1 -166.1(16) . . . . ?
C11_1 C12_1 C13_1 C14_1 1(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 0(3) . . . . ?
C13_1 C14_1 C15_1 C20_1 -2(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -179(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 176(2) . . . . ?
C20_1 C15_1 C16_1 C17_1 -1(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 0(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 0(3) . . . . ?
C17_1 C18_1 C19_1 C22_1 -175(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 1(3) . . . . ?
C14_1 C15_1 C20_1 C11_1 2(3) . . . . ?
C16_1 C15_1 C20_1 C11_1 179.2(19) . . . . ?
C14_1 C15_1 C20_1 C19_1 -175.3(19) . . . . ?
C16_1 C15_1 C20_1 C19_1 2(3) . . . . ?
C12_1 C11_1 C20_1 C15_1 -1(3) . . . . ?
P1_1 C11_1 C20_1 C15_1 164.2(16) . . . . ?
C12_1 C11_1 C20_1 C19_1 176(2) . . . . ?
P1_1 C11_1 C20_1 C19_1 -19(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 -2(3) . . . . ?
C22_1 C19_1 C20_1 C15_1 174.6(18) . . . . ?
C18_1 C19_1 C20_1 C11_1 -179.5(18) . . . . ?
C22_1 C19_1 C20_1 C11_1 -3(3) . . . . ?
C24_1 S20_1 C21_1 C22_1 -1.3(19) . . . . ?
S20_1 C21_1 C22_1 C23_1 3(2) . . . . ?
S20_1 C21_1 C22_1 C19_1 174.8(16) . . . . ?
C18_1 C19_1 C22_1 C21_1 12(3) . . . . ?
C20_1 C19_1 C22_1 C21_1 -164(2) . . . . ?
C18_1 C19_1 C22_1 C23_1 -176.8(19) . . . . ?
C20_1 C19_1 C22_1 C23_1 7(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 -3(3) . . . . ?
C19_1 C22_1 C23_1 C24_1 -175.4(19) . . . . ?
C21_1 C22_1 C23_1 P1_1 -176.3(15) . . . . ?
C19_1 C22_1 C23_1 P1_1 12(3) . . . . ?
C11_1 P1_1 C23_1 C24_1 161.4(18) . . . . ?
C31_1 P1_1 C23_1 C24_1 -91.5(18) . . . . ?
Au1_1 P1_1 C23_1 C24_1 34.2(19) . . . . ?
C11_1 P1_1 C23_1 C22_1 -26.2(17) . . . . ?
C31_1 P1_1 C23_1 C22_1 80.9(17) . . . . ?
Au1_1 P1_1 C23_1 C22_1 -153.4(14) . . . . ?
C22_1 C23_1 C24_1 S20_1 2(2) . . . . ?
P1_1 C23_1 C24_1 S20_1 175.3(10) . . . . ?
C21_1 S20_1 C24_1 C23_1 -0.6(18) . . . . ?
C23_1 P1_1 C31_1 C32_1 43(2) . . . . ?
C11_1 P1_1 C31_1 C32_1 147.7(18) . . . . ?
Au1_1 P1_1 C31_1 C32_1 -81.1(19) . . . . ?
C23_1 P1_1 C31_1 C36_1 -134.5(18) . . . . ?
C11_1 P1_1 C31_1 C36_1 -30(2) . . . . ?
Au1_1 P1_1 C31_1 C36_1 101.5(18) . . . . ?
C36_1 C31_1 C32_1 C33_1 -1(4) . . . . ?
P1_1 C31_1 C32_1 C33_1 -178.3(17) . . . . ?
C31_1 C32_1 C33_1 C34_1 1(4) . . . . ?
C32_1 C33_1 C34_1 C35_1 0(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 -1(4) . . . . ?
C34_1 C35_1 C36_1 C31_1 1(4) . . . . ?
C32_1 C31_1 C36_1 C35_1 0(3) . . . . ?
P1_1 C31_1 C36_1 C35_1 177.6(16) . . . . ?
C53_1 P2_1 C41_1 C42_1 -162.4(14) . . . . ?
C61_1 P2_1 C41_1 C42_1 89.4(15) . . . . ?
Au2_1 P2_1 C41_1 C42_1 -39.5(16) . . . . ?
C53_1 P2_1 C41_1 C50_1 23.1(16) . . . . ?
C61_1 P2_1 C41_1 C50_1 -85.1(16) . . . . ?
Au2_1 P2_1 C41_1 C50_1 146.0(13) . . . . ?
C50_1 C41_1 C42_1 C43_1 2(3) . . . . ?
P2_1 C41_1 C42_1 C43_1 -172.7(14) . . . . ?
C41_1 C42_1 C43_1 C44_1 -2(3) . . . . ?
C42_1 C43_1 C44_1 C45_1 5(3) . . . . ?
C43_1 C44_1 C45_1 C50_1 -7(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 175(2) . . . . ?
C44_1 C45_1 C46_1 C47_1 173(2) . . . . ?
C50_1 C45_1 C46_1 C47_1 -5(3) . . . . ?
C45_1 C46_1 C47_1 C48_1 2(4) . . . . ?
C46_1 C47_1 C48_1 C49_1 -3(4) . . . . ?
C47_1 C48_1 C49_1 C52_1 -173(2) . . . . ?
C47_1 C48_1 C49_1 C50_1 6(3) . . . . ?
C44_1 C45_1 C50_1 C41_1 6(3) . . . . ?
C46_1 C45_1 C50_1 C41_1 -176.1(18) . . . . ?
C44_1 C45_1 C50_1 C49_1 -169.9(17) . . . . ?
C46_1 C45_1 C50_1 C49_1 8(3) . . . . ?
C42_1 C41_1 C50_1 C45_1 -4(3) . . . . ?
P2_1 C41_1 C50_1 C45_1 170.3(13) . . . . ?
C42_1 C41_1 C50_1 C49_1 172.0(18) . . . . ?
P2_1 C41_1 C50_1 C49_1 -14(3) . . . . ?
C48_1 C49_1 C50_1 C45_1 -8(3) . . . . ?
C52_1 C49_1 C50_1 C45_1 170.8(17) . . . . ?
C48_1 C49_1 C50_1 C41_1 176.0(17) . . . . ?
C52_1 C49_1 C50_1 C41_1 -5(3) . . . . ?
C54_1 S50_1 C51_1 C52_1 -0.7(18) . . . . ?
S50_1 C51_1 C52_1 C53_1 2(2) . . . . ?
S50_1 C51_1 C52_1 C49_1 177.8(15) . . . . ?
C48_1 C49_1 C52_1 C51_1 13(3) . . . . ?
C50_1 C49_1 C52_1 C51_1 -165.4(19) . . . . ?
C48_1 C49_1 C52_1 C53_1 -171.3(19) . . . . ?
C50_1 C49_1 C52_1 C53_1 10(3) . . . . ?
C51_1 C52_1 C53_1 C54_1 -2(3) . . . . ?
C49_1 C52_1 C53_1 C54_1 -178.3(18) . . . . ?
C51_1 C52_1 C53_1 P2_1 -179.1(15) . . . . ?
C49_1 C52_1 C53_1 P2_1 5(3) . . . . ?
C41_1 P2_1 C53_1 C54_1 164.8(17) . . . . ?
C61_1 P2_1 C53_1 C54_1 -86.3(18) . . . . ?
Au2_1 P2_1 C53_1 C54_1 39.8(18) . . . . ?
C41_1 P2_1 C53_1 C52_1 -18.8(17) . . . . ?
C61_1 P2_1 C53_1 C52_1 90.1(17) . . . . ?
Au2_1 P2_1 C53_1 C52_1 -143.7(14) . . . . ?
C52_1 C53_1 C54_1 S50_1 2(2) . . . . ?
P2_1 C53_1 C54_1 S50_1 178.6(10) . . . . ?
C51_1 S50_1 C54_1 C53_1 -0.7(17) . . . . ?
C53_1 P2_1 C61_1 C66_1 -140.5(19) . . . . ?
C41_1 P2_1 C61_1 C66_1 -35(2) . . . . ?
Au2_1 P2_1 C61_1 C66_1 94.6(19) . . . . ?
C53_1 P2_1 C61_1 C62_1 44(2) . . . . ?
C41_1 P2_1 C61_1 C62_1 149.3(19) . . . . ?
Au2_1 P2_1 C61_1 C62_1 -81.2(19) . . . . ?
C66_1 C61_1 C62_1 C63_1 -2(4) . . . . ?
P2_1 C61_1 C62_1 C63_1 174(2) . . . . ?
C61_1 C62_1 C63_1 C64_1 5(5) . . . . ?
C62_1 C63_1 C64_1 C65_1 -7(5) . . . . ?
C63_1 C64_1 C65_1 C66_1 5(4) . . . . ?
C62_1 C61_1 C66_1 C65_1 1(4) . . . . ?
P2_1 C61_1 C66_1 C65_1 -175.1(18) . . . . ?
C64_1 C65_1 C66_1 C61_1 -2(4) . . . . ?
Au1_2 S1_2 C1_2 O2_2 8.2(16) . . . . ?
Au1_2 S1_2 C1_2 S3_2 -169.0(12) . . . . ?
S3_2 C1_2 O2_2 C3_2 -10(3) . . . . ?
S1_2 C1_2 O2_2 C3_2 172.7(16) . . . . ?
C1_2 O2_2 C3_2 C4_2 -176.2(18) . . . . ?
Au2_2 S2_2 C5_2 O6_2 -21.4(15) . . . . ?
Au2_2 S2_2 C5_2 S4_2 160.4(11) . . . . ?
S4_2 C5_2 O6_2 C7_2 -4(3) . . . . ?
S2_2 C5_2 O6_2 C7_2 178.2(15) . . . . ?
C5_2 O6_2 C7_2 C8_2 166.4(18) . . . . ?
C23_2 P1_2 C11_2 C12_2 159.4(16) . . . . ?
C31_2 P1_2 C11_2 C12_2 -91.7(17) . . . . ?
Au1_2 P1_2 C11_2 C12_2 34.6(18) . . . . ?
C23_2 P1_2 C11_2 C20_2 -25.0(17) . . . . ?
C31_2 P1_2 C11_2 C20_2 83.9(17) . . . . ?
Au1_2 P1_2 C11_2 C20_2 -149.7(13) . . . . ?
C20_2 C11_2 C12_2 C13_2 -3(3) . . . . ?
P1_2 C11_2 C12_2 C13_2 173.2(15) . . . . ?
C11_2 C12_2 C13_2 C14_2 -5(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 9(3) . . . . ?
C13_2 C14_2 C15_2 C20_2 -6(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 177.9(19) . . . . ?
C20_2 C15_2 C16_2 C17_2 5(3) . . . . ?
C14_2 C15_2 C16_2 C17_2 -179(2) . . . . ?
C15_2 C16_2 C17_2 C18_2 0(4) . . . . ?
C16_2 C17_2 C18_2 C19_2 0(4) . . . . ?
C17_2 C18_2 C19_2 C22_2 173(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 -5(3) . . . . ?
C14_2 C15_2 C20_2 C11_2 -2(3) . . . . ?
C16_2 C15_2 C20_2 C11_2 174.1(18) . . . . ?
C14_2 C15_2 C20_2 C19_2 173.8(18) . . . . ?
C16_2 C15_2 C20_2 C19_2 -10(3) . . . . ?
C12_2 C11_2 C20_2 C15_2 6(3) . . . . ?
P1_2 C11_2 C20_2 C15_2 -169.3(15) . . . . ?
C12_2 C11_2 C20_2 C19_2 -169.7(18) . . . . ?
P1_2 C11_2 C20_2 C19_2 15(3) . . . . ?
C18_2 C19_2 C20_2 C15_2 10(3) . . . . ?
C22_2 C19_2 C20_2 C15_2 -168.9(17) . . . . ?
C18_2 C19_2 C20_2 C11_2 -174.3(18) . . . . ?
C22_2 C19_2 C20_2 C11_2 7(3) . . . . ?
C24_2 S20_2 C21_2 C22_2 0.0(17) . . . . ?
S20_2 C21_2 C22_2 C23_2 1(2) . . . . ?
S20_2 C21_2 C22_2 C19_2 -178.1(15) . . . . ?
C18_2 C19_2 C22_2 C21_2 -13(3) . . . . ?
C20_2 C19_2 C22_2 C21_2 165.3(19) . . . . ?
C18_2 C19_2 C22_2 C23_2 167.3(19) . . . . ?
C20_2 C19_2 C22_2 C23_2 -14(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 -3(2) . . . . ?
C19_2 C22_2 C23_2 C24_2 176.8(17) . . . . ?
C21_2 C22_2 C23_2 P1_2 178.4(14) . . . . ?
C19_2 C22_2 C23_2 P1_2 -2(3) . . . . ?
C11_2 P1_2 C23_2 C24_2 -159.7(16) . . . . ?
C31_2 P1_2 C23_2 C24_2 91.3(17) . . . . ?
Au1_2 P1_2 C23_2 C24_2 -32.6(17) . . . . ?
C11_2 P1_2 C23_2 C22_2 19.0(17) . . . . ?
C31_2 P1_2 C23_2 C22_2 -90.0(16) . . . . ?
Au1_2 P1_2 C23_2 C22_2 146.2(13) . . . . ?
C22_2 C23_2 C24_2 S20_2 3(2) . . . . ?
P1_2 C23_2 C24_2 S20_2 -178.4(10) . . . . ?
C21_2 S20_2 C24_2 C23_2 -1.6(15) . . . . ?
C23_2 P1_2 C31_2 C36_2 134.7(19) . . . . ?
C11_2 P1_2 C31_2 C36_2 28(2) . . . . ?
Au1_2 P1_2 C31_2 C36_2 -100.8(19) . . . . ?
C23_2 P1_2 C31_2 C32_2 -43(2) . . . . ?
C11_2 P1_2 C31_2 C32_2 -149.8(18) . . . . ?
Au1_2 P1_2 C31_2 C32_2 81.0(19) . . . . ?
C36_2 C31_2 C32_2 C33_2 4(4) . . . . ?
P1_2 C31_2 C32_2 C33_2 -178(2) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1(4) . . . . ?
C32_2 C33_2 C34_2 C35_2 1(4) . . . . ?
C33_2 C34_2 C35_2 C36_2 -3(4) . . . . ?
C32_2 C31_2 C36_2 C35_2 -6(4) . . . . ?
P1_2 C31_2 C36_2 C35_2 176.1(18) . . . . ?
C34_2 C35_2 C36_2 C31_2 5(4) . . . . ?
C53_2 P2_2 C41_2 C42_2 161.1(17) . . . . ?
C61_2 P2_2 C41_2 C42_2 -92.7(17) . . . . ?
Au2_2 P2_2 C41_2 C42_2 36.0(19) . . . . ?
C53_2 P2_2 C41_2 C50_2 -23.9(18) . . . . ?
C61_2 P2_2 C41_2 C50_2 82.2(17) . . . . ?
Au2_2 P2_2 C41_2 C50_2 -149.1(14) . . . . ?
C50_2 C41_2 C42_2 C43_2 -8(3) . . . . ?
P2_2 C41_2 C42_2 C43_2 167.0(17) . . . . ?
C41_2 C42_2 C43_2 C44_2 3(3) . . . . ?
C42_2 C43_2 C44_2 C45_2 4(4) . . . . ?
C43_2 C44_2 C45_2 C46_2 176(2) . . . . ?
C43_2 C44_2 C45_2 C50_2 -5(4) . . . . ?
C50_2 C45_2 C46_2 C47_2 2(4) . . . . ?
C44_2 C45_2 C46_2 C47_2 -179(2) . . . . ?
C45_2 C46_2 C47_2 C48_2 -1(4) . . . . ?
C46_2 C47_2 C48_2 C49_2 3(4) . . . . ?
C47_2 C48_2 C49_2 C52_2 175(2) . . . . ?
C47_2 C48_2 C49_2 C50_2 -6(3) . . . . ?
C46_2 C45_2 C50_2 C41_2 179.1(19) . . . . ?
C44_2 C45_2 C50_2 C41_2 0(3) . . . . ?
C46_2 C45_2 C50_2 C49_2 -5(3) . . . . ?
C44_2 C45_2 C50_2 C49_2 176(2) . . . . ?
C42_2 C41_2 C50_2 C45_2 6(3) . . . . ?
P2_2 C41_2 C50_2 C45_2 -168.9(16) . . . . ?
C42_2 C41_2 C50_2 C49_2 -169(2) . . . . ?
P2_2 C41_2 C50_2 C49_2 16(3) . . . . ?
C48_2 C49_2 C50_2 C45_2 7(3) . . . . ?
C52_2 C49_2 C50_2 C45_2 -174.1(19) . . . . ?
C48_2 C49_2 C50_2 C41_2 -177.7(18) . . . . ?
C52_2 C49_2 C50_2 C41_2 1(3) . . . . ?
C54_2 S50_2 C51_2 C52_2 1.2(19) . . . . ?
S50_2 C51_2 C52_2 C53_2 1(2) . . . . ?
S50_2 C51_2 C52_2 C49_2 -172.8(17) . . . . ?
C48_2 C49_2 C52_2 C51_2 -14(3) . . . . ?
C50_2 C49_2 C52_2 C51_2 167(2) . . . . ?
C48_2 C49_2 C52_2 C53_2 174(2) . . . . ?
C50_2 C49_2 C52_2 C53_2 -5(3) . . . . ?
C51_2 C52_2 C53_2 C54_2 -3(3) . . . . ?
C49_2 C52_2 C53_2 C54_2 170(2) . . . . ?
C51_2 C52_2 C53_2 P2_2 177.9(16) . . . . ?
C49_2 C52_2 C53_2 P2_2 -9(3) . . . . ?
C41_2 P2_2 C53_2 C54_2 -158.6(18) . . . . ?
C61_2 P2_2 C53_2 C54_2 96.4(18) . . . . ?
Au2_2 P2_2 C53_2 C54_2 -30(2) . . . . ?
C41_2 P2_2 C53_2 C52_2 20.5(18) . . . . ?
C61_2 P2_2 C53_2 C52_2 -84.5(17) . . . . ?
Au2_2 P2_2 C53_2 C52_2 149.2(14) . . . . ?
C52_2 C53_2 C54_2 S50_2 4(2) . . . . ?
P2_2 C53_2 C54_2 S50_2 -177.1(11) . . . . ?
C51_2 S50_2 C54_2 C53_2 -2.8(18) . . . . ?
C53_2 P2_2 C61_2 C62_2 -42.0(18) . . . . ?
C41_2 P2_2 C61_2 C62_2 -147.1(16) . . . . ?
Au2_2 P2_2 C61_2 C62_2 82.5(17) . . . . ?
C53_2 P2_2 C61_2 C66_2 135.3(17) . . . . ?
C41_2 P2_2 C61_2 C66_2 30.1(19) . . . . ?
Au2_2 P2_2 C61_2 C66_2 -100.3(17) . . . . ?
C66_2 C61_2 C62_2 C63_2 -1(3) . . . . ?
P2_2 C61_2 C62_2 C63_2 176.0(15) . . . . ?
C61_2 C62_2 C63_2 C64_2 3(3) . . . . ?
C62_2 C63_2 C64_2 C65_2 -2(4) . . . . ?
C63_2 C64_2 C65_2 C66_2 0(4) . . . . ?
C62_2 C61_2 C66_2 C65_2 -1(3) . . . . ?
P2_2 C61_2 C66_2 C65_2 -178.4(16) . . . . ?
C64_2 C65_2 C66_2 C61_2 2(3) . . . . ?

_refine_diff_density_max         1.673
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.213


# start Validation Reply Form
_vrf_PLAT029_crn31               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.581 Why?
RESPONSE: This is the result of a well planned data collection strategy 
with 100% completeness and twofold redundancy. However, the crystal turned 
out to be twinned. We successfully carried out a twin integration, but as 
(due to the large unit cell) there were rather numerous overlaps and partial 
overlaps, that obviously didn't met the criteria for properly integrated 
reflections, a part of the data got lost during integration. 
;
####################################################################### 
# 
# 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_regu2
_database_code_depnum_ccdc_archive 'CCDC 2001100'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '3 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 Au N P S2'
_chemical_formula_weight         571.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7527(3)
_cell_length_b                   18.7996(4)
_cell_length_c                   16.5300(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.2708(7)
_cell_angle_gamma                90
_cell_volume                     3763.20(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.91

_exptl_crystal_description       brick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    8.130
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49491
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         27.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8362
_reflns_number_gt                5986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+11.8718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8362
_refine_ls_number_parameters     599
_refine_ls_number_restraints     1386
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.47209(2) 0.50041(2) 0.85087(2) 0.04653(9) Uani 1 1 d . . . . .
S1 S 0.62448(16) 0.50963(9) 0.97404(11) 0.0552(4) Uani 1 1 d . . . . .
C1 C 0.6870(7) 0.5781(4) 0.9454(5) 0.0598(19) Uani 1 1 d . . . . .
N1 N 0.7324(7) 0.6256(5) 0.9273(6) 0.094(2) Uani 1 1 d . . . . .
Au2 Au 0.55394(3) 0.34457(2) 0.85348(2) 0.05653(10) Uani 1 1 d . . . . .
S2 S 0.40560(18) 0.33472(10) 0.90626(14) 0.0636(5) Uani 1 1 d . . . . .
C2 C 0.3452(9) 0.2640(4) 0.8550(7) 0.083(3) Uani 1 1 d . . . . .
N2 N 0.2958(10) 0.2149(5) 0.8202(8) 0.143(4) Uani 1 1 d . . . . .
C11 C 0.3292(5) 0.4222(3) 0.6626(4) 0.0456(15) Uani 1 1 d . . . . .
C12 C 0.2720(7) 0.3611(4) 0.6681(5) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.227343 0.360093 0.704576 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2789(8) 0.3009(4) 0.6211(6) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.240710 0.258692 0.626455 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3407(9) 0.3031(5) 0.5673(6) 0.082(3) Uani 1 1 d . . . . .
H14 H 0.343080 0.262919 0.533048 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3997(9) 0.3634(5) 0.5625(6) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.443799 0.364202 0.525647 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3955(7) 0.4228(4) 0.6107(5) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.437953 0.463776 0.608046 0.080 Uiso 1 1 calc R U . . .
P1 P 0.3259(3) 0.49778(19) 0.7311(3) 0.0387(7) Uani 0.870(7) 1 d D U P A 1
C21 C 0.3177(7) 0.5743(5) 0.6642(6) 0.0445(19) Uani 0.870(7) 1 d D U P A 1
C22 C 0.4144(7) 0.6047(5) 0.6628(7) 0.0537(19) Uani 0.870(7) 1 d D U P A 1
H22 H 0.481589 0.589073 0.702814 0.064 Uiso 0.870(7) 1 calc R U P A 1
C23 C 0.4183(9) 0.6593(5) 0.6031(7) 0.059(2) Uani 0.870(7) 1 d D U P A 1
H23 H 0.486173 0.680163 0.603060 0.071 Uiso 0.870(7) 1 calc R U P A 1
C24 C 0.3215(10) 0.6796(4) 0.5473(6) 0.063(2) Uani 0.870(7) 1 d D U P A 1
H24 H 0.322232 0.715198 0.506663 0.076 Uiso 0.870(7) 1 calc R U P A 1
C25 C 0.2185(8) 0.6508(5) 0.5460(7) 0.0598(19) Uani 0.870(7) 1 d D U P A 1
C26 C 0.1199(9) 0.6719(5) 0.4839(6) 0.082(3) Uani 0.870(7) 1 d D U P A 1
H26 H 0.122501 0.705785 0.441992 0.099 Uiso 0.870(7) 1 calc R U P A 1
C27 C 0.0231(10) 0.6451(6) 0.4831(7) 0.095(3) Uani 0.870(7) 1 d D U P A 1
H27 H -0.042385 0.659490 0.440276 0.114 Uiso 0.870(7) 1 calc R U P A 1
C28 C 0.0169(9) 0.5950(8) 0.5459(8) 0.088(4) Uani 0.870(7) 1 d D U P A 1
H28 H -0.053201 0.576835 0.544420 0.106 Uiso 0.870(7) 1 calc R U P A 1
C29 C 0.1099(7) 0.5721(6) 0.6087(6) 0.059(2) Uani 0.870(7) 1 d D U P A 1
C30 C 0.2138(7) 0.5981(5) 0.6071(6) 0.0492(19) Uani 0.870(7) 1 d D U P A 1
C31 C 0.1918(6) 0.4959(5) 0.7423(6) 0.0475(18) Uani 0.870(7) 1 d D U P A 1
C32 C 0.1011(7) 0.5275(6) 0.6792(6) 0.059(2) Uani 0.870(7) 1 d D U P A 1
C33 C 0.0033(8) 0.5139(6) 0.6979(9) 0.090(3) Uani 0.870(7) 1 d D U P A 1
H33 H -0.067189 0.530152 0.663730 0.108 Uiso 0.870(7) 1 calc R U P A 1
S34 S 0.0240(3) 0.4655(2) 0.7876(3) 0.1083(15) Uani 0.870(7) 1 d D U P A 1
C35 C 0.1629(8) 0.4616(5) 0.8064(7) 0.063(2) Uani 0.870(7) 1 d D U P A 1
H35 H 0.213656 0.438999 0.854224 0.076 Uiso 0.870(7) 1 calc R U P A 1
C41 C 0.7018(6) 0.4180(4) 0.7336(5) 0.0518(17) Uani 1 1 d . . . . .
C42 C 0.6905(7) 0.4106(4) 0.6484(5) 0.069(2) Uani 1 1 d . . . . .
H42 H 0.681513 0.364814 0.622915 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6925(8) 0.4712(4) 0.5997(5) 0.079(3) Uani 1 1 d . . . . .
H43 H 0.686177 0.466519 0.541157 0.095 Uiso 1 1 calc R U . . .
C44 C 0.7033(7) 0.5371(4) 0.6362(5) 0.066(2) Uani 1 1 d . . . . .
H44 H 0.701776 0.578195 0.602457 0.079 Uiso 1 1 calc R U . . .
C45 C 0.7165(6) 0.5440(4) 0.7208(5) 0.0561(18) Uani 1 1 d . . . . .
H45 H 0.726760 0.589806 0.746308 0.067 Uiso 1 1 calc R U . . .
C46 C 0.7148(6) 0.4847(4) 0.7698(5) 0.0578(18) Uani 1 1 d . . . . .
H46 H 0.722787 0.490043 0.828530 0.069 Uiso 1 1 calc R U . . .
P2 P 0.7022(3) 0.34554(16) 0.8075(2) 0.0443(7) Uani 0.749(6) 1 d D U P B 1
C51 C 0.7086(8) 0.2669(4) 0.7480(6) 0.048(2) Uani 0.749(6) 1 d D U P B 1
C52 C 0.6109(9) 0.2403(5) 0.6972(7) 0.056(2) Uani 0.749(6) 1 d D U P B 1
H52 H 0.544434 0.260269 0.701676 0.068 Uiso 0.749(6) 1 calc R U P B 1
C53 C 0.6029(10) 0.1840(6) 0.6377(7) 0.067(2) Uani 0.749(6) 1 d D U P B 1
H53 H 0.534095 0.164960 0.603979 0.080 Uiso 0.749(6) 1 calc R U P B 1
C54 C 0.6993(10) 0.1602(5) 0.6330(7) 0.056(2) Uani 0.749(6) 1 d D U P B 1
H54 H 0.697006 0.124403 0.591861 0.068 Uiso 0.749(6) 1 calc R U P B 1
C55 C 0.8066(9) 0.1841(5) 0.6850(6) 0.062(2) Uani 0.749(6) 1 d D U P B 1
C56 C 0.9078(10) 0.1559(6) 0.6805(8) 0.080(3) Uani 0.749(6) 1 d D U P B 1
H56 H 0.906266 0.117899 0.642243 0.097 Uiso 0.749(6) 1 calc R U P B 1
C57 C 1.0056(11) 0.1814(7) 0.7289(9) 0.093(4) Uani 0.749(6) 1 d D U P B 1
H57 H 1.071762 0.163703 0.721434 0.112 Uiso 0.749(6) 1 calc R U P B 1
C58 C 1.0114(9) 0.2339(6) 0.7906(8) 0.077(3) Uani 0.749(6) 1 d D U P B 1
H58 H 1.081404 0.250734 0.824978 0.093 Uiso 0.749(6) 1 calc R U P B 1
C59 C 0.9165(7) 0.2615(5) 0.8019(6) 0.054(2) Uani 0.749(6) 1 d D U P B 1
C60 C 0.8130(8) 0.2390(4) 0.7463(6) 0.0503(19) Uani 0.749(6) 1 d D U P B 1
C61 C 0.8359(8) 0.3486(5) 0.8844(7) 0.056(2) Uani 0.749(6) 1 d D U P B 1
C62 C 0.9250(8) 0.3113(5) 0.8720(6) 0.055(2) Uani 0.749(6) 1 d D U P B 1
C63 C 1.0260(9) 0.3261(8) 0.9368(8) 0.069(3) Uani 0.749(6) 1 d D U P B 1
H63 H 1.095594 0.306257 0.939841 0.083 Uiso 0.749(6) 1 calc R U P B 1
S64 S 1.0034(3) 0.3853(2) 1.0089(2) 0.0946(14) Uani 0.749(6) 1 d D U P B 1
C65 C 0.8654(9) 0.3905(6) 0.9573(7) 0.077(3) Uani 0.749(6) 1 d D U P B 1
H65 H 0.815151 0.418320 0.975855 0.092 Uiso 0.749(6) 1 calc R U P B 1
P1B P 0.340(2) 0.5065(16) 0.721(2) 0.049(8) Uiso 0.130(7) 1 d D U P A 2
C21B C 0.201(2) 0.503(4) 0.724(4) 0.055(10) Uiso 0.130(7) 1 d D U P A 2
C22B C 0.181(3) 0.460(4) 0.784(3) 0.060(12) Uiso 0.130(7) 1 d D U P A 2
H22B H 0.239911 0.431908 0.818855 0.072 Uiso 0.130(7) 1 calc R U P A 2
C23B C 0.075(3) 0.455(4) 0.796(3) 0.081(11) Uiso 0.130(7) 1 d D U P A 2
H23B H 0.065074 0.440688 0.848147 0.097 Uiso 0.130(7) 1 calc R U P A 2
C24B C -0.009(3) 0.474(3) 0.727(3) 0.063(11) Uiso 0.130(7) 1 d D U P A 2
H24B H -0.081464 0.461347 0.726220 0.075 Uiso 0.130(7) 1 calc R U P A 2
C25B C 0.003(2) 0.510(3) 0.655(3) 0.059(11) Uiso 0.130(7) 1 d D U P A 2
C26B C -0.087(3) 0.536(4) 0.587(3) 0.086(14) Uiso 0.130(7) 1 d D U P A 2
H26B H -0.160055 0.525440 0.586459 0.104 Uiso 0.130(7) 1 calc R U P A 2
C27B C -0.073(3) 0.576(4) 0.525(3) 0.090(15) Uiso 0.130(7) 1 d D U P A 2
H27B H -0.135440 0.590486 0.479345 0.108 Uiso 0.130(7) 1 calc R U P A 2
C28B C 0.033(3) 0.596(5) 0.524(4) 0.069(11) Uiso 0.130(7) 1 d D U P A 2
H28B H 0.041968 0.622766 0.477691 0.083 Uiso 0.130(7) 1 calc R U P A 2
C29B C 0.125(2) 0.575(4) 0.590(4) 0.050(9) Uiso 0.130(7) 1 d D U P A 2
C30B C 0.111(2) 0.530(4) 0.654(4) 0.060(10) Uiso 0.130(7) 1 d D U P A 2
C31B C 0.335(3) 0.579(4) 0.652(5) 0.047(10) Uiso 0.130(7) 1 d D U P A 2
C32B C 0.234(2) 0.604(4) 0.595(5) 0.049(9) Uiso 0.130(7) 1 d D U P A 2
C33B C 0.250(2) 0.662(4) 0.546(6) 0.057(10) Uiso 0.130(7) 1 d D U P A 2
H33B H 0.192806 0.686024 0.503939 0.068 Uiso 0.130(7) 1 calc R U P A 2
S34B S 0.386(2) 0.6812(13) 0.5713(16) 0.074(6) Uiso 0.130(7) 1 d D U P A 2
C35B C 0.425(3) 0.619(4) 0.650(5) 0.062(11) Uiso 0.130(7) 1 d D U P A 2
H35B H 0.498115 0.613297 0.687348 0.074 Uiso 0.130(7) 1 calc R U P A 2
P2B P 0.6841(9) 0.3312(6) 0.7817(7) 0.052(3) Uiso 0.251(6) 1 d D U P B 2
C51B C 0.8210(14) 0.3233(14) 0.8555(14) 0.046(6) Uiso 0.251(6) 1 d D U P B 2
C52B C 0.842(2) 0.3607(18) 0.9286(17) 0.061(8) Uiso 0.251(6) 1 d D U P B 2
H52B H 0.781756 0.382495 0.941374 0.073 Uiso 0.251(6) 1 calc R U P B 2
C53B C 0.950(2) 0.369(2) 0.988(2) 0.091(9) Uiso 0.251(6) 1 d D U P B 2
H53B H 0.964937 0.396256 1.038456 0.110 Uiso 0.251(6) 1 calc R U P B 2
C54B C 1.029(2) 0.335(3) 0.965(2) 0.075(9) Uiso 0.251(6) 1 d D U P B 2
H54B H 1.102247 0.338649 1.003430 0.090 Uiso 0.251(6) 1 calc R U P B 2
C55B C 1.0153(16) 0.2952(18) 0.8891(17) 0.077(7) Uiso 0.251(6) 1 d D U P B 2
C56B C 1.100(2) 0.2577(19) 0.869(2) 0.092(10) Uiso 0.251(6) 1 d D U P B 2
H56B H 1.171757 0.256085 0.910031 0.111 Uiso 0.251(6) 1 calc R U P B 2
C57B C 1.082(2) 0.225(2) 0.795(2) 0.098(10) Uiso 0.251(6) 1 d D U P B 2
H57B H 1.143177 0.209499 0.778374 0.118 Uiso 0.251(6) 1 calc R U P B 2
C58B C 0.9736(19) 0.211(2) 0.741(2) 0.085(8) Uiso 0.251(6) 1 d D U P B 2
H58B H 0.961788 0.181816 0.692345 0.102 Uiso 0.251(6) 1 calc R U P B 2
C59B C 0.8848(15) 0.2413(16) 0.7599(16) 0.056(7) Uiso 0.251(6) 1 d D U P B 2
C60B C 0.9056(15) 0.2843(16) 0.8334(16) 0.056(7) Uiso 0.251(6) 1 d D U P B 2
C61B C 0.6769(17) 0.2567(15) 0.7148(19) 0.055(7) Uiso 0.251(6) 1 d D U P B 2
C62B C 0.7723(14) 0.2223(14) 0.7087(16) 0.052(6) Uiso 0.251(6) 1 d D U P B 2
C63B C 0.7468(16) 0.1702(19) 0.644(2) 0.068(9) Uiso 0.251(6) 1 d D U P B 2
H63B H 0.799364 0.144424 0.625311 0.082 Uiso 0.251(6) 1 calc R U P B 2
S64B S 0.6084(9) 0.1610(6) 0.6034(7) 0.073(3) Uiso 0.251(6) 1 d D U P B 2
C65B C 0.5793(17) 0.2268(16) 0.664(2) 0.062(8) Uiso 0.251(6) 1 d D U P B 2
H65B H 0.507234 0.240842 0.662290 0.074 Uiso 0.251(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.254(3) . ?
Au1 P1B 2.28(3) . ?
Au1 S1 2.3391(18) . ?
Au1 Au2 3.1058(4) . ?
S1 C1 1.658(9) . ?
C1 N1 1.153(10) . ?
Au2 P2 2.248(3) . ?
Au2 S2 2.326(2) . ?
Au2 P2B 2.337(11) . ?
S2 C2 1.634(10) . ?
C2 N2 1.163(12) . ?
C11 C12 1.379(10) . ?
C11 C16 1.382(10) . ?
C11 P1 1.825(7) . ?
C11 P1B 1.83(4) . ?
C12 C13 1.391(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 C31 1.778(8) . ?
P1 C21 1.797(8) . ?
C21 C22 1.366(11) . ?
C21 C30 1.436(10) . ?
C22 C23 1.436(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.345(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.414(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(12) . ?
C25 C30 1.430(11) . ?
C26 C27 1.329(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.421(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(11) . ?
C29 C32 1.467(12) . ?
C31 C35 1.385(12) . ?
C31 C32 1.422(11) . ?
C32 C33 1.399(12) . ?
C33 S34 1.689(12) . ?
C33 H33 0.9500 . ?
S34 C35 1.701(10) . ?
C35 H35 0.9500 . ?
C41 C42 1.377(10) . ?
C41 C46 1.378(10) . ?
C41 P2 1.827(7) . ?
C41 P2B 1.858(13) . ?
C42 C43 1.400(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.362(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P2 C61 1.780(10) . ?
P2 C51 1.792(9) . ?
C51 C52 1.361(13) . ?
C51 C60 1.440(11) . ?
C52 C53 1.427(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.333(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.441(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.420(13) . ?
C55 C60 1.430(11) . ?
C56 C57 1.342(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.405(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.416(12) . ?
C59 C62 1.467(12) . ?
C61 C65 1.389(13) . ?
C61 C62 1.404(12) . ?
C62 C63 1.420(13) . ?
C63 S64 1.720(12) . ?
C63 H63 0.9500 . ?
S64 C65 1.701(11) . ?
C65 H65 0.9500 . ?
P1B C31B 1.768(16) . ?
P1B C21B 1.798(17) . ?
C21B C22B 1.359(19) . ?
C21B C30B 1.445(17) . ?
C22B C23B 1.43(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.34(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.430(19) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.411(18) . ?
C25B C30B 1.426(17) . ?
C26B C27B 1.33(2) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.41(2) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.383(17) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.415(17) . ?
C29B C32B 1.462(17) . ?
C31B C35B 1.386(19) . ?
C31B C32B 1.409(18) . ?
C32B C33B 1.414(19) . ?
C33B S34B 1.686(19) . ?
C33B H33B 0.9500 . ?
S34B C35B 1.699(18) . ?
C35B H35B 0.9500 . ?
P2B C61B 1.769(15) . ?
P2B C51B 1.795(15) . ?
C51B C52B 1.350(17) . ?
C51B C60B 1.442(16) . ?
C52B C53B 1.428(19) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.34(2) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.427(19) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.413(18) . ?
C55B C60B 1.428(17) . ?
C56B C57B 1.327(19) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.415(19) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.385(17) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.415(16) . ?
C59B C62B 1.464(16) . ?
C61B C65B 1.387(18) . ?
C61B C62B 1.409(17) . ?
C62B C63B 1.416(18) . ?
C63B S64B 1.688(18) . ?
C63B H63B 0.9500 . ?
S64B C65B 1.699(17) . ?
C65B H65B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 176.95(10) . . ?
P1B Au1 S1 169.5(6) . . ?
P1 Au1 Au2 99.98(9) . . ?
P1B Au1 Au2 101.9(8) . . ?
S1 Au1 Au2 82.76(4) . . ?
C1 S1 Au1 98.7(3) . . ?
N1 C1 S1 178.4(8) . . ?
P2 Au2 S2 175.35(8) . . ?
S2 Au2 P2B 166.6(3) . . ?
P2 Au2 Au1 107.59(8) . . ?
S2 Au2 Au1 76.76(5) . . ?
P2B Au2 Au1 112.5(3) . . ?
C2 S2 Au2 100.2(4) . . ?
N2 C2 S2 175.2(11) . . ?
C12 C11 C16 119.2(6) . . ?
C12 C11 P1 119.5(6) . . ?
C16 C11 P1 121.1(6) . . ?
C12 C11 P1B 129.8(10) . . ?
C16 C11 P1B 110.9(9) . . ?
C11 C12 C13 120.9(9) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.1(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.8(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.6(8) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C31 P1 C21 102.0(4) . . ?
C31 P1 C11 105.0(5) . . ?
C21 P1 C11 104.5(5) . . ?
C31 P1 Au1 117.8(4) . . ?
C21 P1 Au1 113.3(3) . . ?
C11 P1 Au1 112.9(2) . . ?
C22 C21 C30 120.7(7) . . ?
C22 C21 P1 117.8(6) . . ?
C30 C21 P1 121.2(6) . . ?
C21 C22 C23 122.5(8) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 116.9(8) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C23 C24 C25 123.4(8) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C26 C25 C24 121.1(9) . . ?
C26 C25 C30 119.0(9) . . ?
C24 C25 C30 119.9(8) . . ?
C27 C26 C25 121.0(10) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.6(10) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 121.7(11) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 117.8(9) . . ?
C28 C29 C32 121.0(9) . . ?
C30 C29 C32 121.0(7) . . ?
C29 C30 C25 119.8(7) . . ?
C29 C30 C21 123.7(7) . . ?
C25 C30 C21 116.5(8) . . ?
C35 C31 C32 114.0(7) . . ?
C35 C31 P1 125.7(6) . . ?
C32 C31 P1 120.2(6) . . ?
C33 C32 C31 109.7(8) . . ?
C33 C32 C29 125.1(8) . . ?
C31 C32 C29 125.1(7) . . ?
C32 C33 S34 112.8(7) . . ?
C32 C33 H33 123.6 . . ?
S34 C33 H33 123.6 . . ?
C33 S34 C35 92.9(5) . . ?
C31 C35 S34 110.6(7) . . ?
C31 C35 H35 124.7 . . ?
S34 C35 H35 124.7 . . ?
C42 C41 C46 119.6(6) . . ?
C42 C41 P2 125.9(6) . . ?
C46 C41 P2 114.5(6) . . ?
C42 C41 P2B 111.2(6) . . ?
C46 C41 P2B 129.0(7) . . ?
C41 C42 C43 119.5(7) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.4(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.2(7) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C61 P2 C51 102.7(4) . . ?
C61 P2 C41 104.8(4) . . ?
C51 P2 C41 103.9(4) . . ?
C61 P2 Au2 118.5(4) . . ?
C51 P2 Au2 111.5(3) . . ?
C41 P2 Au2 113.9(2) . . ?
C52 C51 C60 121.9(8) . . ?
C52 C51 P2 116.8(7) . . ?
C60 C51 P2 120.9(7) . . ?
C51 C52 C53 123.4(10) . . ?
C51 C52 H52 118.3 . . ?
C53 C52 H52 118.3 . . ?
C54 C53 C52 115.0(11) . . ?
C54 C53 H53 122.5 . . ?
C52 C53 H53 122.5 . . ?
C53 C54 C55 125.4(10) . . ?
C53 C54 H54 117.3 . . ?
C55 C54 H54 117.3 . . ?
C56 C55 C60 117.1(9) . . ?
C56 C55 C54 124.1(9) . . ?
C60 C55 C54 118.8(8) . . ?
C57 C56 C55 121.7(10) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 120.7(11) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 120.9(10) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 118.5(9) . . ?
C58 C59 C62 119.7(9) . . ?
C60 C59 C62 121.8(8) . . ?
C59 C60 C55 120.7(8) . . ?
C59 C60 C51 123.9(8) . . ?
C55 C60 C51 115.4(8) . . ?
C65 C61 C62 113.4(8) . . ?
C65 C61 P2 125.2(7) . . ?
C62 C61 P2 121.2(7) . . ?
C61 C62 C63 112.1(9) . . ?
C61 C62 C59 124.8(8) . . ?
C63 C62 C59 123.1(8) . . ?
C62 C63 S64 109.9(8) . . ?
C62 C63 H63 125.0 . . ?
S64 C63 H63 125.0 . . ?
C65 S64 C63 93.5(5) . . ?
C61 C65 S64 111.1(8) . . ?
C61 C65 H65 124.5 . . ?
S64 C65 H65 124.5 . . ?
C31B P1B C21B 102.1(16) . . ?
C31B P1B C11 111(4) . . ?
C21B P1B C11 94(3) . . ?
C31B P1B Au1 121(2) . . ?
C21B P1B Au1 114(2) . . ?
C11 P1B Au1 111.3(12) . . ?
C22B C21B C30B 121(2) . . ?
C22B C21B P1B 117.0(19) . . ?
C30B C21B P1B 120(2) . . ?
C21B C22B C23B 122(2) . . ?
C21B C22B H22B 118.8 . . ?
C23B C22B H22B 118.8 . . ?
C24B C23B C22B 114(2) . . ?
C24B C23B H23B 123.1 . . ?
C22B C23B H23B 123.1 . . ?
C23B C24B C25B 125(2) . . ?
C23B C24B H24B 117.6 . . ?
C25B C24B H24B 117.6 . . ?
C26B C25B C30B 116.8(18) . . ?
C26B C25B C24B 124(2) . . ?
C30B C25B C24B 118.9(19) . . ?
C27B C26B C25B 122(2) . . ?
C27B C26B H26B 119.0 . . ?
C25B C26B H26B 119.0 . . ?
C26B C27B C28B 122(2) . . ?
C26B C27B H27B 119.2 . . ?
C28B C27B H27B 119.2 . . ?
C29B C28B C27B 120(2) . . ?
C29B C28B H28B 120.2 . . ?
C27B C28B H28B 120.2 . . ?
C28B C29B C30B 118.7(18) . . ?
C28B C29B C32B 120(2) . . ?
C30B C29B C32B 121.5(19) . . ?
C29B C30B C25B 120.9(17) . . ?
C29B C30B C21B 123.6(18) . . ?
C25B C30B C21B 115.4(16) . . ?
C35B C31B C32B 113.6(17) . . ?
C35B C31B P1B 124.7(18) . . ?
C32B C31B P1B 121.7(17) . . ?
C31B C32B C33B 111.6(16) . . ?
C31B C32B C29B 124.6(18) . . ?
C33B C32B C29B 123.8(19) . . ?
C32B C33B S34B 110.3(15) . . ?
C32B C33B H33B 124.9 . . ?
S34B C33B H33B 124.9 . . ?
C33B S34B C35B 94.4(12) . . ?
C31B C35B S34B 109.9(16) . . ?
C31B C35B H35B 125.1 . . ?
S34B C35B H35B 125.1 . . ?
C61B P2B C51B 102.0(10) . . ?
C61B P2B C41 114.7(15) . . ?
C51B P2B C41 98.1(11) . . ?
C61B P2B Au2 119.7(11) . . ?
C51B P2B Au2 111.0(9) . . ?
C41 P2B Au2 108.9(5) . . ?
C52B C51B C60B 122.5(16) . . ?
C52B C51B P2B 116.3(14) . . ?
C60B C51B P2B 121.0(13) . . ?
C51B C52B C53B 123.1(19) . . ?
C51B C52B H52B 118.4 . . ?
C53B C52B H52B 118.4 . . ?
C54B C53B C52B 114(2) . . ?
C54B C53B H53B 123.0 . . ?
C52B C53B H53B 123.0 . . ?
C53B C54B C55B 127(2) . . ?
C53B C54B H54B 116.6 . . ?
C55B C54B H54B 116.6 . . ?
C56B C55B C54B 125.0(18) . . ?
C56B C55B C60B 116.5(17) . . ?
C54B C55B C60B 118.0(17) . . ?
C57B C56B C55B 122(2) . . ?
C57B C56B H56B 119.2 . . ?
C55B C56B H56B 119.2 . . ?
C56B C57B C58B 121(2) . . ?
C56B C57B H57B 119.4 . . ?
C58B C57B H57B 119.4 . . ?
C59B C58B C57B 119.5(19) . . ?
C59B C58B H58B 120.3 . . ?
C57B C58B H58B 120.3 . . ?
C58B C59B C60B 118.7(15) . . ?
C58B C59B C62B 119.6(16) . . ?
C60B C59B C62B 121.4(15) . . ?
C59B C60B C55B 121.2(14) . . ?
C59B C60B C51B 123.7(15) . . ?
C55B C60B C51B 115.1(14) . . ?
C65B C61B C62B 113.6(14) . . ?
C65B C61B P2B 124.4(14) . . ?
C62B C61B P2B 122.1(14) . . ?
C61B C62B C63B 112.0(14) . . ?
C61B C62B C59B 124.0(15) . . ?
C63B C62B C59B 123.9(15) . . ?
C62B C63B S64B 109.4(13) . . ?
C62B C63B H63B 125.3 . . ?
S64B C63B H63B 125.3 . . ?
C63B S64B C65B 95.1(10) . . ?
C61B C65B S64B 109.5(13) . . ?
C61B C65B H65B 125.2 . . ?
S64B C65B H65B 125.2 . . ?

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
C16 C11 C12 C13 -1.2(11) . . . . ?
P1 C11 C12 C13 -175.6(6) . . . . ?
P1B C11 C12 C13 -176.7(13) . . . . ?
C11 C12 C13 C14 -1.7(13) . . . . ?
C12 C13 C14 C15 2.8(14) . . . . ?
C13 C14 C15 C16 -1.2(14) . . . . ?
C12 C11 C16 C15 2.8(11) . . . . ?
P1 C11 C16 C15 177.1(6) . . . . ?
P1B C11 C16 C15 179.1(11) . . . . ?
C14 C15 C16 C11 -1.6(13) . . . . ?
C12 C11 P1 C31 -34.0(7) . . . . ?
C16 C11 P1 C31 151.7(6) . . . . ?
C12 C11 P1 C21 -140.9(6) . . . . ?
C16 C11 P1 C21 44.7(7) . . . . ?
C12 C11 P1 Au1 95.6(6) . . . . ?
C16 C11 P1 Au1 -78.8(6) . . . . ?
C31 P1 C21 C22 160.7(10) . . . . ?
C11 P1 C21 C22 -90.1(10) . . . . ?
Au1 P1 C21 C22 33.1(11) . . . . ?
C31 P1 C21 C30 -26.0(10) . . . . ?
C11 P1 C21 C30 83.1(10) . . . . ?
Au1 P1 C21 C30 -153.7(8) . . . . ?
C30 C21 C22 C23 -2.4(18) . . . . ?
P1 C21 C22 C23 170.9(8) . . . . ?
C21 C22 C23 C24 -0.3(15) . . . . ?
C22 C23 C24 C25 0.9(13) . . . . ?
C23 C24 C25 C26 -177.4(10) . . . . ?
C23 C24 C25 C30 1.2(16) . . . . ?
C24 C25 C26 C27 -179.5(11) . . . . ?
C30 C25 C26 C27 1.9(17) . . . . ?
C25 C26 C27 C28 0.9(19) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C27 C28 C29 C32 172.2(12) . . . . ?
C28 C29 C30 C25 5.1(17) . . . . ?
C32 C29 C30 C25 -169.6(11) . . . . ?
C28 C29 C30 C21 -174.7(12) . . . . ?
C32 C29 C30 C21 10.6(17) . . . . ?
C26 C25 C30 C29 -4.9(17) . . . . ?
C24 C25 C30 C29 176.5(10) . . . . ?
C26 C25 C30 C21 174.9(10) . . . . ?
C24 C25 C30 C21 -3.7(16) . . . . ?
C22 C21 C30 C29 -175.9(11) . . . . ?
P1 C21 C30 C29 11.1(16) . . . . ?
C22 C21 C30 C25 4.3(17) . . . . ?
P1 C21 C30 C25 -168.8(9) . . . . ?
C21 P1 C31 C35 -159.5(10) . . . . ?
C11 P1 C31 C35 91.7(10) . . . . ?
Au1 P1 C31 C35 -34.9(11) . . . . ?
C21 P1 C31 C32 24.9(10) . . . . ?
C11 P1 C31 C32 -83.8(9) . . . . ?
Au1 P1 C31 C32 149.6(8) . . . . ?
C35 C31 C32 C33 -1.3(14) . . . . ?
P1 C31 C32 C33 174.7(9) . . . . ?
C35 C31 C32 C29 174.4(10) . . . . ?
P1 C31 C32 C29 -9.5(15) . . . . ?
C28 C29 C32 C33 -11.1(19) . . . . ?
C30 C29 C32 C33 163.4(12) . . . . ?
C28 C29 C32 C31 173.8(12) . . . . ?
C30 C29 C32 C31 -11.6(17) . . . . ?
C31 C32 C33 S34 0.1(13) . . . . ?
C29 C32 C33 S34 -175.7(9) . . . . ?
C32 C33 S34 C35 0.9(10) . . . . ?
C32 C31 C35 S34 1.9(12) . . . . ?
P1 C31 C35 S34 -173.8(7) . . . . ?
C33 S34 C35 C31 -1.6(9) . . . . ?
C46 C41 C42 C43 0.0(13) . . . . ?
P2 C41 C42 C43 -179.6(7) . . . . ?
P2B C41 C42 C43 175.0(8) . . . . ?
C41 C42 C43 C44 -1.2(14) . . . . ?
C42 C43 C44 C45 2.4(14) . . . . ?
C43 C44 C45 C46 -2.3(13) . . . . ?
C42 C41 C46 C45 0.1(11) . . . . ?
P2 C41 C46 C45 179.7(6) . . . . ?
P2B C41 C46 C45 -173.9(7) . . . . ?
C44 C45 C46 C41 1.1(12) . . . . ?
C42 C41 P2 C61 116.9(8) . . . . ?
C46 C41 P2 C61 -62.7(7) . . . . ?
C42 C41 P2 C51 9.4(8) . . . . ?
C46 C41 P2 C51 -170.1(6) . . . . ?
C42 C41 P2 Au2 -112.1(7) . . . . ?
C46 C41 P2 Au2 68.3(6) . . . . ?
C61 P2 C51 C52 164.8(8) . . . . ?
C41 P2 C51 C52 -86.3(8) . . . . ?
Au2 P2 C51 C52 36.8(8) . . . . ?
C61 P2 C51 C60 -22.7(9) . . . . ?
C41 P2 C51 C60 86.2(8) . . . . ?
Au2 P2 C51 C60 -150.7(7) . . . . ?
C60 C51 C52 C53 -1.0(15) . . . . ?
P2 C51 C52 C53 171.4(8) . . . . ?
C51 C52 C53 C54 -2.1(15) . . . . ?
C52 C53 C54 C55 3.2(14) . . . . ?
C53 C54 C55 C56 177.6(11) . . . . ?
C53 C54 C55 C60 -1.3(14) . . . . ?
C60 C55 C56 C57 -2.8(18) . . . . ?
C54 C55 C56 C57 178.2(12) . . . . ?
C55 C56 C57 C58 5(2) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C57 C58 C59 C60 -4.0(17) . . . . ?
C57 C58 C59 C62 174.2(11) . . . . ?
C58 C59 C60 C55 5.7(14) . . . . ?
C62 C59 C60 C55 -172.5(8) . . . . ?
C58 C59 C60 C51 -176.0(10) . . . . ?
C62 C59 C60 C51 5.8(14) . . . . ?
C56 C55 C60 C59 -2.4(14) . . . . ?
C54 C55 C60 C59 176.6(8) . . . . ?
C56 C55 C60 C51 179.1(9) . . . . ?
C54 C55 C60 C51 -1.9(12) . . . . ?
C52 C51 C60 C59 -175.5(9) . . . . ?
P2 C51 C60 C59 12.4(13) . . . . ?
C52 C51 C60 C55 2.9(13) . . . . ?
P2 C51 C60 C55 -169.2(7) . . . . ?
C51 P2 C61 C65 -165.1(10) . . . . ?
C41 P2 C61 C65 86.6(11) . . . . ?
Au2 P2 C61 C65 -41.7(11) . . . . ?
C51 P2 C61 C62 20.0(10) . . . . ?
C41 P2 C61 C62 -88.3(9) . . . . ?
Au2 P2 C61 C62 143.4(7) . . . . ?
C65 C61 C62 C63 -1.0(14) . . . . ?
P2 C61 C62 C63 174.5(9) . . . . ?
C65 C61 C62 C59 177.9(10) . . . . ?
P2 C61 C62 C59 -6.7(14) . . . . ?
C58 C59 C62 C61 172.7(11) . . . . ?
C60 C59 C62 C61 -9.1(15) . . . . ?
C58 C59 C62 C63 -8.6(16) . . . . ?
C60 C59 C62 C63 169.6(11) . . . . ?
C61 C62 C63 S64 0.1(14) . . . . ?
C59 C62 C63 S64 -178.8(8) . . . . ?
C62 C63 S64 C65 0.6(11) . . . . ?
C62 C61 C65 S64 1.4(13) . . . . ?
P2 C61 C65 S64 -173.8(7) . . . . ?
C63 S64 C65 C61 -1.2(11) . . . . ?
C12 C11 P1B C31B -139.6(14) . . . . ?
C16 C11 P1B C31B 44.6(16) . . . . ?
C12 C11 P1B C21B -35.1(16) . . . . ?
C16 C11 P1B C21B 149.1(11) . . . . ?
C12 C11 P1B Au1 83.0(14) . . . . ?
C16 C11 P1B Au1 -92.8(11) . . . . ?
C31B P1B C21B C22B -169(8) . . . . ?
C11 P1B C21B C22B 79(7) . . . . ?
Au1 P1B C21B C22B -36(8) . . . . ?
C31B P1B C21B C30B 26(8) . . . . ?
C11 P1B C21B C30B -86(7) . . . . ?
Au1 P1B C21B C30B 159(6) . . . . ?
C30B C21B C22B C23B -18(13) . . . . ?
P1B C21B C22B C23B 177(7) . . . . ?
C21B C22B C23B C24B 24(11) . . . . ?
C22B C23B C24B C25B -14(11) . . . . ?
C23B C24B C25B C26B -172(8) . . . . ?
C23B C24B C25B C30B 0(11) . . . . ?
C30B C25B C26B C27B 2(11) . . . . ?
C24B C25B C26B C27B 174(7) . . . . ?
C25B C26B C27B C28B -2(13) . . . . ?
C26B C27B C28B C29B -1(15) . . . . ?
C27B C28B C29B C30B 5(15) . . . . ?
C27B C28B C29B C32B -172(9) . . . . ?
C28B C29B C30B C25B -6(14) . . . . ?
C32B C29B C30B C25B 171(9) . . . . ?
C28B C29B C30B C21B 177(10) . . . . ?
C32B C29B C30B C21B -6(14) . . . . ?
C26B C25B C30B C29B 2(12) . . . . ?
C24B C25B C30B C29B -170(8) . . . . ?
C26B C25B C30B C21B 180(7) . . . . ?
C24B C25B C30B C21B 7(11) . . . . ?
C22B C21B C30B C29B 179(9) . . . . ?
P1B C21B C30B C29B -16(13) . . . . ?
C22B C21B C30B C25B 2(13) . . . . ?
P1B C21B C30B C25B 167(7) . . . . ?
C21B P1B C31B C35B 157(10) . . . . ?
C11 P1B C31B C35B -104(10) . . . . ?
Au1 P1B C31B C35B 29(11) . . . . ?
C21B P1B C31B C32B -20(9) . . . . ?
C11 P1B C31B C32B 79(9) . . . . ?
Au1 P1B C31B C32B -148(7) . . . . ?
C35B C31B C32B C33B 4(14) . . . . ?
P1B C31B C32B C33B -179(8) . . . . ?
C35B C31B C32B C29B -174(10) . . . . ?
P1B C31B C32B C29B 3(15) . . . . ?
C28B C29B C32B C31B -170(10) . . . . ?
C30B C29B C32B C31B 13(15) . . . . ?
C28B C29B C32B C33B 12(16) . . . . ?
C30B C29B C32B C33B -165(11) . . . . ?
C31B C32B C33B S34B 0(12) . . . . ?
C29B C32B C33B S34B 178(8) . . . . ?
C32B C33B S34B C35B -3(10) . . . . ?
C32B C31B C35B S34B -6(12) . . . . ?
P1B C31B C35B S34B 177(6) . . . . ?
C33B S34B C35B C31B 5(10) . . . . ?
C42 C41 P2B C61B 8.6(11) . . . . ?
C46 C41 P2B C61B -176.9(10) . . . . ?
C42 C41 P2B C51B 115.9(9) . . . . ?
C46 C41 P2B C51B -69.7(11) . . . . ?
C42 C41 P2B Au2 -128.6(6) . . . . ?
C46 C41 P2B Au2 45.9(9) . . . . ?
C61B P2B C51B C52B -162(3) . . . . ?
C41 P2B C51B C52B 80(3) . . . . ?
Au2 P2B C51B C52B -34(3) . . . . ?
C61B P2B C51B C60B 23(3) . . . . ?
C41 P2B C51B C60B -94(3) . . . . ?
Au2 P2B C51B C60B 152(2) . . . . ?
C60B C51B C52B C53B 4(6) . . . . ?
P2B C51B C52B C53B -170(3) . . . . ?
C51B C52B C53B C54B -1(7) . . . . ?
C52B C53B C54B C55B 2(8) . . . . ?
C53B C54B C55B C56B -177(5) . . . . ?
C53B C54B C55B C60B -5(8) . . . . ?
C54B C55B C56B C57B -176(5) . . . . ?
C60B C55B C56B C57B 12(6) . . . . ?
C55B C56B C57B C58B -15(7) . . . . ?
C56B C57B C58B C59B 9(7) . . . . ?
C57B C58B C59B C60B 0(6) . . . . ?
C57B C58B C59B C62B -174(4) . . . . ?
C58B C59B C60B C55B -2(6) . . . . ?
C62B C59B C60B C55B 172(3) . . . . ?
C58B C59B C60B C51B 175(4) . . . . ?
C62B C59B C60B C51B -12(6) . . . . ?
C56B C55B C60B C59B -3(5) . . . . ?
C54B C55B C60B C59B -176(4) . . . . ?
C56B C55B C60B C51B 180(3) . . . . ?
C54B C55B C60B C51B 7(5) . . . . ?
C52B C51B C60B C59B 176(4) . . . . ?
P2B C51B C60B C59B -10(5) . . . . ?
C52B C51B C60B C55B -7(5) . . . . ?
P2B C51B C60B C55B 167(3) . . . . ?
C51B P2B C61B C65B 160(3) . . . . ?
C41 P2B C61B C65B -95(4) . . . . ?
Au2 P2B C61B C65B 37(4) . . . . ?
C51B P2B C61B C62B -20(4) . . . . ?
C41 P2B C61B C62B 85(3) . . . . ?
Au2 P2B C61B C62B -143(3) . . . . ?
C65B C61B C62B C63B 7(5) . . . . ?
P2B C61B C62B C63B -172(3) . . . . ?
C65B C61B C62B C59B -176(3) . . . . ?
P2B C61B C62B C59B 4(5) . . . . ?
C58B C59B C62B C61B -171(4) . . . . ?
C60B C59B C62B C61B 15(5) . . . . ?
C58B C59B C62B C63B 5(6) . . . . ?
C60B C59B C62B C63B -169(4) . . . . ?
C61B C62B C63B S64B -7(4) . . . . ?
C59B C62B C63B S64B 177(3) . . . . ?
C62B C63B S64B C65B 3(3) . . . . ?
C62B C61B C65B S64B -4(4) . . . . ?
P2B C61B C65B S64B 175(2) . . . . ?
C63B S64B C65B C61B 0(3) . . . . ?

_refine_diff_density_max         2.668
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.130

