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

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

data_Au2(SPh)2
_database_code_depnum_ccdc_archive 'CCDC 2106554'
loop_
_audit_author_name
_audit_author_address
'Tan Geok Kheng'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Au2 O1.45 P2 S2'
_chemical_formula_weight         1230.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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                   9.1855(4)
_cell_length_b                   12.3223(6)
_cell_length_c                   22.3693(9)
_cell_angle_alpha                84.413(2)
_cell_angle_beta                 79.487(2)
_cell_angle_gamma                68.8220(10)
_cell_volume                     2319.91(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      2.408
_cell_measurement_theta_max      30.570

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    6.515
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mircofocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43209
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         24.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             7512
_reflns_number_gt                6330
_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       'APEX v2013.2.0'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2013.2.0.'
_computing_structure_solution    'Sir 2014'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2013.2.0.'
_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)+(0.0164P)²+4.7449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_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         7512
_refine_ls_number_parameters     608
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_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 0.34655(2) 0.97530(2) 0.90411(2) 0.01216(5) Uani 1 1 d . . . . .
Au2 Au 0.67363(2) 1.37671(2) 0.66973(2) 0.01447(5) Uani 1 1 d . . . . .
S1 S 0.55278(13) 0.80736(9) 0.92150(5) 0.0158(2) Uani 1 1 d . . . . .
S2 S 0.94423(14) 1.30720(10) 0.65507(6) 0.0220(3) Uani 1 1 d . . . . .
P1 P 0.13481(13) 1.12598(9) 0.87766(5) 0.0108(2) Uani 1 1 d . . . . .
P2 P 0.40590(13) 1.46276(9) 0.68601(5) 0.0113(2) Uani 1 1 d . . . . .
C1 C 0.1802(5) 1.2232(3) 0.81459(18) 0.0104(9) Uani 1 1 d . . . . .
C2 C 0.0910(5) 1.3437(3) 0.81168(18) 0.0121(9) Uani 1 1 d . . . . .
C3 C -0.0642(5) 1.3936(4) 0.84649(19) 0.0172(10) Uani 1 1 d . . . . .
H3 H -0.1090 1.3442 0.8725 0.021 Uiso 1 1 calc R U . . .
C4 C -0.1479(5) 1.5087(4) 0.8433(2) 0.0218(11) Uani 1 1 d . . . . .
H4 H -0.2498 1.5392 0.8670 0.026 Uiso 1 1 calc R U . . .
C5 C -0.0847(6) 1.5835(4) 0.8049(2) 0.0245(11) Uani 1 1 d . . . . .
H5 H -0.1423 1.6649 0.8041 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0577(5) 1.5404(4) 0.7691(2) 0.0199(11) Uani 1 1 d . . . . .
H6 H 0.0959 1.5925 0.7424 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1525(5) 1.4199(3) 0.76986(19) 0.0120(9) Uani 1 1 d . . . . .
C8 C 0.2973(5) 1.3727(4) 0.73057(18) 0.0112(9) Uani 1 1 d . . . . .
C9 C 0.3665(5) 1.2507(3) 0.72464(19) 0.0112(9) Uani 1 1 d . . . . .
C10 C 0.4883(5) 1.1966(4) 0.6758(2) 0.0157(10) Uani 1 1 d . . . . .
H10 H 0.5263 1.2447 0.6461 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5517(5) 1.0795(4) 0.6702(2) 0.0176(10) Uani 1 1 d . . . . .
H11 H 0.6322 1.0471 0.6369 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4985(5) 1.0062(4) 0.7133(2) 0.0165(10) Uani 1 1 d . . . . .
H12 H 0.5447 0.9241 0.7099 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3811(5) 1.0526(4) 0.76002(19) 0.0140(10) Uani 1 1 d . . . . .
H13 H 0.3451 1.0015 0.7883 0.017 Uiso 1 1 calc R U . . .
C14 C 0.3090(5) 1.1753(3) 0.76853(18) 0.0101(9) Uani 1 1 d . . . . .
C15 C 0.5193(5) 0.7699(4) 1.0000(2) 0.0147(10) Uani 1 1 d . . . . .
C16 C 0.5559(5) 0.6527(4) 1.0181(2) 0.0184(10) Uani 1 1 d . . . . .
H16 H 0.5925 0.5950 0.9882 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5391(6) 0.6198(4) 1.0790(2) 0.0245(11) Uani 1 1 d . . . . .
H17 H 0.5624 0.5398 1.0906 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4887(6) 0.7024(4) 1.1235(2) 0.0268(12) Uani 1 1 d . . . . .
H18 H 0.4806 0.6794 1.1654 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4506(5) 0.8186(4) 1.1057(2) 0.0202(11) Uani 1 1 d . . . . .
H19 H 0.4141 0.8759 1.1358 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4645(5) 0.8527(4) 1.0451(2) 0.0168(10) Uani 1 1 d . . . . .
H20 H 0.4367 0.9332 1.0338 0.020 Uiso 1 1 calc R U . . .
C21 C 0.0002(5) 1.0694(3) 0.85115(19) 0.0129(9) Uani 1 1 d . . . . .
C22 C -0.0329(5) 0.9760(4) 0.8841(2) 0.0160(10) Uani 1 1 d . . . . .
H22 H 0.0045 0.9497 0.9217 0.019 Uiso 1 1 calc R U . . .
C23 C -0.1200(5) 0.9218(4) 0.8620(2) 0.0234(11) Uani 1 1 d . . . . .
H23 H -0.1447 0.8598 0.8848 0.028 Uiso 1 1 calc R U . . .
C24 C -0.1705(5) 0.9586(4) 0.8066(2) 0.0220(11) Uani 1 1 d . . . . .
H24 H -0.2275 0.9201 0.7908 0.026 Uiso 1 1 calc R U . . .
C25 C -0.1390(5) 1.0511(4) 0.7737(2) 0.0199(11) Uani 1 1 d . . . . .
H25 H -0.1758 1.0766 0.7359 0.024 Uiso 1 1 calc R U . . .
C26 C -0.0537(5) 1.1063(4) 0.7960(2) 0.0179(10) Uani 1 1 d . . . . .
H26 H -0.0320 1.1696 0.7735 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0340(5) 1.2130(3) 0.94440(18) 0.0107(9) Uani 1 1 d . . . . .
C28 C -0.1135(5) 1.2164(4) 0.97529(19) 0.0144(10) Uani 1 1 d . . . . .
H28 H -0.1694 1.1756 0.9607 0.017 Uiso 1 1 calc R U . . .
C29 C -0.1780(5) 1.2802(4) 1.0277(2) 0.0191(10) Uani 1 1 d . . . . .
H29 H -0.2782 1.2823 1.0491 0.023 Uiso 1 1 calc R U . . .
C30 C -0.0979(5) 1.3405(4) 1.0489(2) 0.0182(10) Uani 1 1 d . . . . .
H30 H -0.1433 1.3838 1.0847 0.022 Uiso 1 1 calc R U . . .
C31 C 0.0481(5) 1.3379(4) 1.0181(2) 0.0177(10) Uani 1 1 d . . . . .
H31 H 0.1022 1.3804 1.0324 0.021 Uiso 1 1 calc R U . . .
C32 C 0.1152(5) 1.2734(4) 0.96649(19) 0.0146(10) Uani 1 1 d . . . . .
H32 H 0.2168 1.2700 0.9459 0.017 Uiso 1 1 calc R U . . .
C33 C 1.0064(5) 1.1650(4) 0.6268(2) 0.0196(11) Uani 1 1 d . . . . .
C34 C 1.1565(6) 1.0892(4) 0.6349(2) 0.0286(12) Uani 1 1 d . . . . .
H34 H 1.2201 1.1146 0.6552 0.034 Uiso 1 1 calc R U . . .
C35 C 1.2146(6) 0.9770(5) 0.6136(2) 0.0352(14) Uani 1 1 d . . . . .
H35 H 1.3184 0.9269 0.6185 0.042 Uiso 1 1 calc R U . . .
C36 C 1.1219(7) 0.9379(4) 0.5853(2) 0.0363(14) Uani 1 1 d . . . . .
H36 H 1.1603 0.8607 0.5714 0.044 Uiso 1 1 calc R U . . .
C37 C 0.9725(6) 1.0129(4) 0.5775(2) 0.0308(13) Uani 1 1 d . . . . .
H37 H 0.9079 0.9863 0.5584 0.037 Uiso 1 1 calc R U . . .
C38 C 0.9156(6) 1.1255(4) 0.5969(2) 0.0221(11) Uani 1 1 d . . . . .
H38 H 0.8139 1.1765 0.5898 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3191(5) 1.5114(3) 0.61693(19) 0.0142(10) Uani 1 1 d . . . . .
C40 C 0.2018(6) 1.4749(4) 0.6054(2) 0.0268(12) Uani 1 1 d . . . . .
H40 H 0.1617 1.4273 0.6347 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1429(7) 1.5079(5) 0.5514(2) 0.0384(15) Uani 1 1 d . . . . .
H41 H 0.0632 1.4817 0.5432 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1986(6) 1.5785(4) 0.5091(2) 0.0294(12) Uani 1 1 d . . . . .
H42 H 0.1559 1.6022 0.4723 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3161(6) 1.6144(4) 0.5201(2) 0.0258(12) Uani 1 1 d . . . . .
H43 H 0.3552 1.6625 0.4908 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3777(5) 1.5806(4) 0.5739(2) 0.0197(10) Uani 1 1 d . . . . .
H44 H 0.4598 1.6048 0.5813 0.024 Uiso 1 1 calc R U . . .
C45 C 0.3676(5) 1.5914(3) 0.72862(19) 0.0124(9) Uani 1 1 d . . . . .
C46 C 0.2742(5) 1.7031(4) 0.7125(2) 0.0178(10) Uani 1 1 d . . . . .
H46 H 0.2276 1.7164 0.6767 0.021 Uiso 1 1 calc R U . . .
C47 C 0.2488(6) 1.7953(4) 0.7485(2) 0.0216(11) Uani 1 1 d . . . . .
H47 H 0.1850 1.8719 0.7374 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3160(6) 1.7761(4) 0.8005(2) 0.0199(11) Uani 1 1 d . . . . .
H48 H 0.2945 1.8390 0.8261 0.024 Uiso 1 1 calc R U . . .
C49 C 0.4139(6) 1.6667(4) 0.8159(2) 0.0201(11) Uani 1 1 d . . . . .
H49 H 0.4627 1.6549 0.8511 0.024 Uiso 1 1 calc R U . . .
C50 C 0.4411(5) 1.5739(4) 0.77990(19) 0.0153(10) Uani 1 1 d . . . . .
H50 H 0.5097 1.4984 0.7901 0.018 Uiso 1 1 calc R U . . .
O1S O 0.6515(10) 0.7533(8) 0.5738(4) 0.066(2) Uani 0.55 1 d D U P A 1
C1S C 0.7574(10) 0.6765(7) 0.6631(3) 0.0142(18) Uani 0.55 1 d D U P A 1
H1S1 H 0.6458 0.6877 0.6778 0.021 Uiso 0.55 1 calc R U P A 1
H1S2 H 0.8026 0.6971 0.6948 0.021 Uiso 0.55 1 calc R U P A 1
H1S3 H 0.8152 0.5948 0.6530 0.021 Uiso 0.55 1 calc R U P A 1
C2S C 0.7700(14) 0.7515(14) 0.6083(5) 0.066(4) Uani 0.55 1 d D U P A 1
H2S1 H 0.7523 0.8313 0.6199 0.080 Uiso 0.55 1 calc R U P A 1
H2S2 H 0.8766 0.7202 0.5838 0.080 Uiso 0.55 1 calc R U P A 1
C3S C 0.6581(16) 0.8459(11) 0.5228(5) 0.047(3) Uani 0.55 1 d D U P A 1
H3S1 H 0.7652 0.8306 0.4991 0.056 Uiso 0.55 1 calc R U P A 1
H3S2 H 0.6132 0.9265 0.5374 0.056 Uiso 0.55 1 calc R U P A 1
C4S C 0.539(2) 0.8130(15) 0.4866(8) 0.067(5) Uani 0.55 1 d . U P A 1
H4S1 H 0.5892 0.7324 0.4735 0.100 Uiso 0.55 1 calc R U P A 1
H4S2 H 0.5174 0.8656 0.4509 0.100 Uiso 0.55 1 calc R U P A 1
H4S3 H 0.4393 0.8213 0.5139 0.100 Uiso 0.55 1 calc R U P A 1
O1T O 0.6615(10) 0.8255(7) 0.5891(3) 0.040(2) Uani 0.45 1 d D U P B 2
C1T C 0.6622(18) 0.6816(11) 0.6637(5) 0.046(4) Uani 0.45 1 d D U P B 2
H1T1 H 0.6970 0.7088 0.6964 0.069 Uiso 0.45 1 calc R U P B 2
H1T2 H 0.6841 0.5976 0.6693 0.069 Uiso 0.45 1 calc R U P B 2
H1T3 H 0.5484 0.7224 0.6646 0.069 Uiso 0.45 1 calc R U P B 2
C2T C 0.748(2) 0.7056(12) 0.6044(6) 0.080(6) Uani 0.45 1 d D U P B 2
H2T1 H 0.8586 0.6949 0.6077 0.096 Uiso 0.45 1 calc R U P B 2
H2T2 H 0.7494 0.6533 0.5732 0.096 Uiso 0.45 1 calc R U P B 2
C4T C 0.5985(19) 0.8090(15) 0.4887(9) 0.045(4) Uani 0.45 1 d . U P B 2
H4T1 H 0.4918 0.8622 0.5036 0.067 Uiso 0.45 1 calc R U P B 2
H4T2 H 0.6045 0.7284 0.4987 0.067 Uiso 0.45 1 calc R U P B 2
H4T3 H 0.6224 0.8199 0.4445 0.067 Uiso 0.45 1 calc R U P B 2
C3T C 0.725(3) 0.8362(18) 0.5207(6) 0.087(7) Uani 0.45 1 d D U P B 2
H3T1 H 0.8331 0.7786 0.5098 0.105 Uiso 0.45 1 calc R U P B 2
H3T2 H 0.7271 0.9154 0.5092 0.105 Uiso 0.45 1 calc R U P B 2
O1W O 0.8957(14) 0.7633(10) 0.6481(7) 0.099(5) Uani 0.45 1 d . . P C 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 2.2753(11) . ?
Au1 S1 2.3027(11) . ?
Au2 P2 2.2736(11) . ?
Au2 S2 2.2887(12) . ?
S1 C15 1.771(4) . ?
S2 C33 1.776(5) . ?
P1 C27 1.824(4) . ?
P1 C21 1.827(4) . ?
P1 C1 1.848(4) . ?
P2 C39 1.818(4) . ?
P2 C45 1.821(4) . ?
P2 C8 1.855(4) . ?
C1 C14 1.407(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.439(6) . ?
C2 C7 1.448(6) . ?
C3 C4 1.348(6) . ?
C4 C5 1.405(6) . ?
C5 C6 1.354(6) . ?
C6 C7 1.425(6) . ?
C7 C8 1.412(6) . ?
C8 C9 1.415(6) . ?
C9 C10 1.431(6) . ?
C9 C14 1.447(6) . ?
C10 C11 1.356(6) . ?
C11 C12 1.401(6) . ?
C12 C13 1.357(6) . ?
C13 C14 1.430(6) . ?
C15 C16 1.395(6) . ?
C15 C20 1.400(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.388(7) . ?
C18 C19 1.382(6) . ?
C19 C20 1.377(6) . ?
C21 C26 1.387(6) . ?
C21 C22 1.403(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.381(7) . ?
C24 C25 1.386(6) . ?
C25 C26 1.386(6) . ?
C27 C28 1.392(6) . ?
C27 C32 1.401(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.382(6) . ?
C30 C31 1.382(6) . ?
C31 C32 1.382(6) . ?
C33 C34 1.391(7) . ?
C33 C38 1.394(6) . ?
C34 C35 1.388(7) . ?
C35 C36 1.382(8) . ?
C36 C37 1.380(7) . ?
C37 C38 1.378(6) . ?
C39 C40 1.379(6) . ?
C39 C44 1.387(6) . ?
C40 C41 1.380(7) . ?
C41 C42 1.378(7) . ?
C42 C43 1.373(7) . ?
C43 C44 1.387(6) . ?
C45 C46 1.387(6) . ?
C45 C50 1.395(6) . ?
C46 C47 1.383(6) . ?
C47 C48 1.376(6) . ?
C48 C49 1.375(6) . ?
C49 C50 1.385(6) . ?
O1S C2S 1.438(10) . ?
O1S C3S 1.543(10) . ?
C1S C2S 1.475(11) . ?
C3S C4S 1.65(2) . ?
O1T C2T 1.444(10) . ?
O1T C3T 1.546(11) . ?
C1T C2T 1.476(12) . ?
C4T C3T 1.62(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 171.77(4) . . ?
P2 Au2 S2 174.44(4) . . ?
C15 S1 Au1 106.88(15) . . ?
C33 S2 Au2 106.65(16) . . ?
C27 P1 C21 109.89(19) . . ?
C27 P1 C1 108.47(18) . . ?
C21 P1 C1 104.65(19) . . ?
C27 P1 Au1 108.45(13) . . ?
C21 P1 Au1 109.65(14) . . ?
C1 P1 Au1 115.61(14) . . ?
C39 P2 C45 107.54(19) . . ?
C39 P2 C8 106.27(19) . . ?
C45 P2 C8 108.56(19) . . ?
C39 P2 Au2 114.23(15) . . ?
C45 P2 Au2 104.74(14) . . ?
C8 P2 Au2 115.17(14) . . ?
C14 C1 C2 119.3(4) . . ?
C14 C1 P1 118.5(3) . . ?
C2 C1 P1 122.2(3) . . ?
C1 C2 C3 122.5(4) . . ?
C1 C2 C7 119.5(4) . . ?
C3 C2 C7 117.9(4) . . ?
C4 C3 C2 121.8(4) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 122.5(4) . . ?
C8 C7 C6 123.1(4) . . ?
C8 C7 C2 119.8(4) . . ?
C6 C7 C2 117.0(4) . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 P2 123.4(3) . . ?
C9 C8 P2 117.1(3) . . ?
C8 C9 C10 123.4(4) . . ?
C8 C9 C14 119.2(4) . . ?
C10 C9 C14 117.4(4) . . ?
C11 C10 C9 122.7(4) . . ?
C10 C11 C12 120.0(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C14 122.8(4) . . ?
C1 C14 C13 122.5(4) . . ?
C1 C14 C9 120.2(4) . . ?
C13 C14 C9 117.1(4) . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 S1 119.0(3) . . ?
C20 C15 S1 122.6(3) . . ?
C17 C16 C15 120.6(4) . . ?
C16 C17 C18 120.7(4) . . ?
C19 C18 C17 118.8(5) . . ?
C20 C19 C18 121.1(4) . . ?
C19 C20 C15 120.5(4) . . ?
C26 C21 C22 119.4(4) . . ?
C26 C21 P1 121.8(3) . . ?
C22 C21 P1 118.3(3) . . ?
C23 C22 C21 120.2(4) . . ?
C24 C23 C22 119.5(4) . . ?
C23 C24 C25 120.7(4) . . ?
C26 C25 C24 119.9(4) . . ?
C25 C26 C21 120.3(4) . . ?
C28 C27 C32 119.7(4) . . ?
C28 C27 P1 123.1(3) . . ?
C32 C27 P1 117.1(3) . . ?
C29 C28 C27 119.3(4) . . ?
C30 C29 C28 120.7(4) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 119.9(4) . . ?
C31 C32 C27 120.2(4) . . ?
C34 C33 C38 118.4(4) . . ?
C34 C33 S2 117.3(4) . . ?
C38 C33 S2 124.4(4) . . ?
C35 C34 C33 120.8(5) . . ?
C36 C35 C34 120.2(5) . . ?
C37 C36 C35 119.0(5) . . ?
C38 C37 C36 121.2(5) . . ?
C37 C38 C33 120.3(5) . . ?
C40 C39 C44 119.8(4) . . ?
C40 C39 P2 120.6(3) . . ?
C44 C39 P2 119.5(3) . . ?
C39 C40 C41 119.9(5) . . ?
C42 C41 C40 120.5(5) . . ?
C43 C42 C41 119.8(5) . . ?
C42 C43 C44 120.2(5) . . ?
C43 C44 C39 119.8(4) . . ?
C46 C45 C50 119.4(4) . . ?
C46 C45 P2 124.2(3) . . ?
C50 C45 P2 116.4(3) . . ?
C47 C46 C45 120.1(4) . . ?
C48 C47 C46 119.9(4) . . ?
C49 C48 C47 120.7(4) . . ?
C48 C49 C50 119.8(4) . . ?
C49 C50 C45 119.9(4) . . ?
C2S O1S C3S 103.6(8) . . ?
O1S C2S C1S 107.3(9) . . ?
O1S C3S C4S 92.4(10) . . ?
C2T O1T C3T 102.7(9) . . ?
O1T C2T C1T 104.7(9) . . ?
O1T C3T C4T 102.2(13) . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.109

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_Au2(SPh)Cl
_database_code_depnum_ccdc_archive 'CCDC 2106771'
loop_
_audit_author_name
_audit_author_address
'Tan Geok Kheng'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.50 H35.50 Au2 Cl O0.50 P2 S'
_chemical_formula_weight         1113.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3625(15)
_cell_length_b                   19.214(3)
_cell_length_c                   20.680(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.121(3)
_cell_angle_gamma                90
_cell_volume                     4114.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4872
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.12

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             2134
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    7.349
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.251
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2043
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30926
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10196
_reflns_number_gt                7439
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_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         10196
_refine_ls_number_parameters     634
_refine_ls_number_restraints     724
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.998
_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 0.45409(3) 0.33059(2) 0.34126(2) 0.01896(9) Uani 1 1 d . . . . .
Au2 Au 0.80102(3) 0.70286(2) 0.57233(2) 0.01711(9) Uani 1 1 d . . . . .
P1 P 0.4839(2) 0.44246(10) 0.31315(9) 0.0169(4) Uani 1 1 d D . . . .
P2 P 0.7648(2) 0.68660(10) 0.46631(9) 0.0145(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8539(2) 0.72100(11) 0.68014(9) 0.0306(5) Uani 1 1 d . . . . .
C1 C 0.5629(8) 0.4952(4) 0.3771(3) 0.0151(16) Uani 1 1 d . . . . .
C2 C 0.4916(7) 0.5389(4) 0.4163(3) 0.0150(16) Uani 1 1 d . . . . .
C3 C 0.3574(8) 0.5321(4) 0.4245(4) 0.0211(17) Uani 1 1 d . . . . .
H3 H 0.311870 0.495853 0.402301 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2906(8) 0.5761(4) 0.4635(4) 0.0212(17) Uani 1 1 d . . . . .
H4 H 0.200672 0.569722 0.468608 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3576(8) 0.6313(4) 0.4961(3) 0.0204(17) Uani 1 1 d . . . . .
H5 H 0.311758 0.662884 0.522171 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4859(7) 0.6388(4) 0.4901(3) 0.0152(16) Uani 1 1 d . . . . .
H6 H 0.529043 0.675322 0.513080 0.018 Uiso 1 1 calc R U . . .
C7 C 0.5588(7) 0.5945(4) 0.4509(3) 0.0146(16) Uani 1 1 d . . . . .
C8 C 0.6942(7) 0.6028(4) 0.4444(3) 0.0143(16) Uani 1 1 d . . . . .
C9 C 0.7651(8) 0.5456(4) 0.4202(3) 0.0181(17) Uani 1 1 d . . . . .
C10 C 0.9038(8) 0.5405(4) 0.4291(4) 0.0214(18) Uani 1 1 d . . . . .
H10 H 0.950576 0.576828 0.450581 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9675(8) 0.4841(4) 0.4070(4) 0.0240(18) Uani 1 1 d . . . . .
H11 H 1.058642 0.481506 0.413455 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9018(8) 0.4290(4) 0.3746(4) 0.0224(18) Uani 1 1 d . . . . .
H12 H 0.947720 0.389263 0.360767 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7717(8) 0.4337(4) 0.3635(4) 0.0193(17) Uani 1 1 d . . . . .
H13 H 0.728713 0.397310 0.340276 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6974(7) 0.4911(4) 0.3854(3) 0.0145(15) Uani 1 1 d . . . . .
S1 S 0.4605(3) 0.21427(11) 0.36980(10) 0.0301(4) Uani 0.803(9) 1 d D U P A 1
C15 C 0.6305(9) 0.1979(6) 0.3785(4) 0.0311(5) Uani 0.803(9) 1 d D U P A 1
C16 C 0.6873(10) 0.1614(6) 0.4282(5) 0.0314(5) Uani 0.803(9) 1 d D U P A 1
H16 H 0.634802 0.144188 0.461343 0.038 Uiso 0.803(9) 1 calc R U P A 1
C17 C 0.8207(10) 0.1482(6) 0.4324(5) 0.0317(6) Uani 0.803(9) 1 d D U P A 1
H17 H 0.856827 0.120630 0.466598 0.038 Uiso 0.803(9) 1 calc R U P A 1
C18 C 0.8977(11) 0.1755(5) 0.3866(5) 0.0318(6) Uani 0.803(9) 1 d D U P A 1
H18 H 0.988342 0.168272 0.390770 0.038 Uiso 0.803(9) 1 calc R U P A 1
C19 C 0.8480(10) 0.2135(5) 0.3339(5) 0.0317(6) Uani 0.803(9) 1 d D U P A 1
H19 H 0.901852 0.229282 0.300730 0.038 Uiso 0.803(9) 1 calc R U P A 1
C20 C 0.7188(10) 0.2269(5) 0.3321(5) 0.0314(5) Uani 0.803(9) 1 d D U P A 1
H20 H 0.684437 0.256600 0.299080 0.038 Uiso 0.803(9) 1 calc R U P A 1
S1X S 0.4605(3) 0.21427(11) 0.36980(10) 0.0301(4) Uani 0.197(9) 1 d D U P A 2
C15X C 0.6329(9) 0.2078(14) 0.3677(6) 0.0310(5) Uani 0.197(9) 1 d D U P A 2
C16X C 0.7111(11) 0.1923(19) 0.4200(6) 0.0314(5) Uani 0.197(9) 1 d D U P A 2
H16X H 0.675920 0.192823 0.461735 0.038 Uiso 0.197(9) 1 calc R U P A 2
C17X C 0.8422(13) 0.1754(18) 0.4144(8) 0.0316(6) Uani 0.197(9) 1 d D U P A 2
H17X H 0.891205 0.157838 0.450523 0.038 Uiso 0.197(9) 1 calc R U P A 2
C18X C 0.8981(13) 0.1847(19) 0.3562(9) 0.0317(6) Uani 0.197(9) 1 d D U P A 2
H18X H 0.988550 0.177775 0.353622 0.038 Uiso 0.197(9) 1 calc R U P A 2
C19X C 0.8269(12) 0.2041(17) 0.3006(9) 0.0316(6) Uani 0.197(9) 1 d D U P A 2
H19X H 0.867153 0.211874 0.260726 0.038 Uiso 0.197(9) 1 calc R U P A 2
C20X C 0.6969(11) 0.2113(18) 0.3061(7) 0.0314(5) Uani 0.197(9) 1 d D U P A 2
H20X H 0.645317 0.219021 0.267787 0.038 Uiso 0.197(9) 1 calc R U P A 2
C1V C 0.6494(8) 0.7481(4) 0.4290(3) 0.0196(17) Uani 1 1 d . . . . .
C2V C 0.6184(9) 0.8088(4) 0.4609(4) 0.0259(19) Uani 1 1 d . . . . .
H2V H 0.657765 0.818983 0.502001 0.031 Uiso 1 1 calc R U . . .
C3V C 0.5303(10) 0.8544(5) 0.4329(5) 0.045(3) Uani 1 1 d . . . . .
H3V H 0.508465 0.895817 0.455106 0.054 Uiso 1 1 calc R U . . .
C4V C 0.4747(10) 0.8409(6) 0.3743(5) 0.050(3) Uani 1 1 d . . . . .
H4V H 0.413323 0.872558 0.355787 0.060 Uiso 1 1 calc R U . . .
C5V C 0.5062(10) 0.7816(6) 0.3410(5) 0.045(3) Uani 1 1 d . . . . .
H5V H 0.468709 0.773143 0.299079 0.054 Uiso 1 1 calc R U . . .
C6V C 0.5917(9) 0.7347(5) 0.3683(4) 0.030(2) Uani 1 1 d . . . . .
H6V H 0.611661 0.693107 0.345943 0.036 Uiso 1 1 calc R U . . .
C1W C 0.9086(8) 0.7000(4) 0.4201(4) 0.0206(5) Uani 0.803(9) 1 d D U P A 1
C2W C 0.9142(10) 0.6895(10) 0.3540(4) 0.0206(6) Uani 0.803(9) 1 d D U P A 1
H2W H 0.841471 0.669985 0.331302 0.025 Uiso 0.803(9) 1 calc R U P A 1
C3W C 1.0209(10) 0.7064(7) 0.3201(5) 0.0206(6) Uani 0.803(9) 1 d D U P A 1
H3W H 1.021129 0.699142 0.274686 0.025 Uiso 0.803(9) 1 calc R U P A 1
C4W C 1.1292(10) 0.7342(6) 0.3525(5) 0.0206(6) Uani 0.803(9) 1 d D U P A 1
H4W H 1.203426 0.746292 0.329386 0.025 Uiso 0.803(9) 1 calc R U P A 1
C5W C 1.1276(10) 0.7443(6) 0.4197(5) 0.0207(6) Uani 0.803(9) 1 d D U P A 1
H5W H 1.202936 0.760617 0.442497 0.025 Uiso 0.803(9) 1 calc R U P A 1
C6W C 1.0150(9) 0.7302(7) 0.4535(5) 0.0207(6) Uani 0.803(9) 1 d D U P A 1
H6W H 1.011097 0.741066 0.498242 0.025 Uiso 0.803(9) 1 calc R U P A 1
C7W C 0.9086(8) 0.7000(4) 0.4201(4) 0.0206(5) Uani 0.197(9) 1 d D U P A 2
C8W C 0.893(3) 0.690(4) 0.3540(10) 0.0206(6) Uani 0.197(9) 1 d D U P A 2
H8W H 0.809750 0.677364 0.336477 0.025 Uiso 0.197(9) 1 calc R U P A 2
C9W C 0.993(3) 0.698(3) 0.3129(13) 0.0206(6) Uani 0.197(9) 1 d D U P A 2
H9W H 0.981037 0.684407 0.268913 0.025 Uiso 0.197(9) 1 calc R U P A 2
C10W C 1.110(3) 0.725(2) 0.3346(15) 0.0206(6) Uani 0.197(9) 1 d D U P A 2
H10W H 1.178010 0.731611 0.305768 0.025 Uiso 0.197(9) 1 calc R U P A 2
C11W C 1.125(3) 0.743(3) 0.4003(15) 0.0207(6) Uani 0.197(9) 1 d D U P A 2
H11W H 1.199341 0.768131 0.415209 0.025 Uiso 0.197(9) 1 calc R U P A 2
C12W C 1.030(2) 0.724(3) 0.4440(13) 0.0206(6) Uani 0.197(9) 1 d D U P A 2
H12W H 1.047722 0.726880 0.489355 0.025 Uiso 0.197(9) 1 calc R U P A 2
C1Y C 0.3427(8) 0.4901(4) 0.2834(3) 0.0173(16) Uani 1 1 d . . . . .
C2Y C 0.2263(8) 0.4551(4) 0.2738(4) 0.0211(18) Uani 1 1 d . . . . .
H2Y H 0.220715 0.407402 0.285349 0.025 Uiso 1 1 calc R U . . .
C3Y C 0.1185(8) 0.4886(4) 0.2476(4) 0.0236(18) Uani 1 1 d . . . . .
H3Y H 0.038237 0.464825 0.243447 0.028 Uiso 1 1 calc R U . . .
C4Y C 0.1285(9) 0.5568(4) 0.2277(4) 0.028(2) Uani 1 1 d . . . . .
H4Y H 0.056153 0.579310 0.207418 0.033 Uiso 1 1 calc R U . . .
C5Y C 0.2431(9) 0.5922(4) 0.2372(4) 0.033(2) Uani 1 1 d . . . . .
H5Y H 0.248270 0.639754 0.224789 0.039 Uiso 1 1 calc R U . . .
C6Y C 0.3492(8) 0.5600(4) 0.2640(4) 0.0254(19) Uani 1 1 d . . . . .
H6Y H 0.427931 0.584950 0.269654 0.030 Uiso 1 1 calc R U . . .
C1Z C 0.5902(8) 0.4496(4) 0.2452(4) 0.0249(5) Uani 0.56(4) 1 d D U P B 1
C2Z C 0.6100(19) 0.3954(7) 0.2024(6) 0.0250(6) Uani 0.56(4) 1 d D U P B 1
H2Z H 0.568114 0.351981 0.208440 0.030 Uiso 0.56(4) 1 calc R U P B 1
C3Z C 0.692(2) 0.4043(8) 0.1499(7) 0.0251(6) Uani 0.56(4) 1 d D U P B 1
H3Z H 0.704100 0.367317 0.120257 0.030 Uiso 0.56(4) 1 calc R U P B 1
C4Z C 0.7547(19) 0.4671(10) 0.1420(8) 0.0251(6) Uani 0.56(4) 1 d D U P B 1
H4Z H 0.811449 0.472810 0.107310 0.030 Uiso 0.56(4) 1 calc R U P B 1
C5Z C 0.7353(18) 0.5218(9) 0.1841(8) 0.0250(6) Uani 0.56(4) 1 d D U P B 1
H5Z H 0.775619 0.565409 0.177273 0.030 Uiso 0.56(4) 1 calc R U P B 1
C6Z C 0.657(3) 0.5126(8) 0.2359(10) 0.0249(6) Uani 0.56(4) 1 d D U P B 1
H6Z H 0.647973 0.549459 0.266053 0.030 Uiso 0.56(4) 1 calc R U P B 1
C7Z C 0.5902(8) 0.4496(4) 0.2452(4) 0.0249(5) Uani 0.44(4) 1 d D U P B 2
C8Z C 0.579(2) 0.3944(8) 0.2021(8) 0.0250(6) Uani 0.44(4) 1 d D U P B 2
H8Z H 0.524164 0.356188 0.211358 0.030 Uiso 0.44(4) 1 calc R U P B 2
C9Z C 0.648(3) 0.3950(9) 0.1444(7) 0.0251(6) Uani 0.44(4) 1 d D U P B 2
H9Z H 0.643729 0.356328 0.115729 0.030 Uiso 0.44(4) 1 calc R U P B 2
C10Z C 0.723(3) 0.4524(12) 0.1303(9) 0.0251(6) Uani 0.44(4) 1 d D U P B 2
H10Z H 0.767505 0.453693 0.091064 0.030 Uiso 0.44(4) 1 calc R U P B 2
C11Z C 0.732(2) 0.5081(12) 0.1727(10) 0.0250(6) Uani 0.44(4) 1 d D U P B 2
H11Z H 0.784283 0.546978 0.162656 0.030 Uiso 0.44(4) 1 calc R U P B 2
C12Z C 0.666(3) 0.5074(10) 0.2294(12) 0.0249(6) Uani 0.44(4) 1 d D U P B 2
H12Z H 0.672092 0.546131 0.257969 0.030 Uiso 0.44(4) 1 calc R U P B 2
O1S O 0.6651(15) 0.9980(8) 0.5319(8) 0.061(4) Uani 0.5 1 d . U P . .
C1S C 0.779(2) 0.9896(11) 0.5560(9) 0.045(5) Uani 0.5 1 d . U P . .
C2S C 0.843(2) 0.9333(12) 0.5481(10) 0.052(6) Uani 0.5 1 d . U P . .
H2SA H 0.805426 0.896144 0.523498 0.062 Uiso 0.5 1 calc R U P . .
H2SB H 0.927531 0.928694 0.566724 0.062 Uiso 0.5 1 calc R U P . .
C3S C 0.8310(19) 1.0500(10) 0.5952(9) 0.040(5) Uani 0.5 1 d . U P . .
H3SA H 0.925204 1.046084 0.600119 0.060 Uiso 0.5 1 calc R U P . .
H3SB H 0.793486 1.049487 0.638028 0.060 Uiso 0.5 1 calc R U P . .
H3SC H 0.808413 1.093621 0.573103 0.060 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.251(2) . ?
Au1 S1X 2.312(2) . ?
Au1 S1 2.312(2) . ?
Au1 Au2 3.3082(6) 3_666 ?
Au2 P2 2.2327(19) . ?
Au2 Cl1 2.3026(19) . ?
P1 C1Y 1.814(8) . ?
P1 C7Z 1.823(8) . ?
P1 C1Z 1.823(8) . ?
P1 C1 1.835(7) . ?
P2 C7W 1.818(8) . ?
P2 C1W 1.818(8) . ?
P2 C8 1.819(8) . ?
P2 C1V 1.830(8) . ?
C1 C2 1.398(10) . ?
C1 C14 1.399(10) . ?
C2 C3 1.413(10) . ?
C2 C7 1.450(10) . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(10) . ?
C8 C9 1.423(10) . ?
C9 C14 1.439(10) . ?
C9 C10 1.446(11) . ?
C10 C11 1.358(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(10) . ?
C13 H13 0.9500 . ?
S1 C15 1.792(10) . ?
C15 C16 1.360(13) . ?
C15 C20 1.460(13) . ?
C16 C17 1.405(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
S1X C15X 1.792(10) . ?
C15X C16X 1.360(13) . ?
C15X C20X 1.460(13) . ?
C16X C17X 1.405(14) . ?
C16X H16X 0.9500 . ?
C17X C18X 1.366(14) . ?
C17X H17X 0.9500 . ?
C18X C19X 1.394(13) . ?
C18X H18X 0.9500 . ?
C19X C20X 1.363(14) . ?
C19X H19X 0.9500 . ?
C20X H20X 0.9500 . ?
C1V C2V 1.384(11) . ?
C1V C6V 1.394(11) . ?
C2V C3V 1.378(13) . ?
C2V H2V 0.9500 . ?
C3V C4V 1.347(14) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.378(15) . ?
C4V H4V 0.9500 . ?
C5V C6V 1.371(13) . ?
C5V H5V 0.9500 . ?
C6V H6V 0.9500 . ?
C1W C2W 1.386(11) . ?
C1W C6W 1.405(12) . ?
C2W C3W 1.369(12) . ?
C2W H2W 0.9500 . ?
C3W C4W 1.392(13) . ?
C3W H3W 0.9500 . ?
C4W C5W 1.403(12) . ?
C4W H4W 0.9500 . ?
C5W C6W 1.408(12) . ?
C5W H5W 0.9500 . ?
C6W H6W 0.9500 . ?
C7W C8W 1.386(19) . ?
C7W C12W 1.411(19) . ?
C8W C9W 1.37(2) . ?
C8W H8W 0.9500 . ?
C9W C10W 1.38(2) . ?
C9W H9W 0.9500 . ?
C10W C11W 1.41(2) . ?
C10W H10W 0.9500 . ?
C11W C12W 1.41(2) . ?
C11W H11W 0.9500 . ?
C12W H12W 0.9500 . ?
C1Y C2Y 1.389(11) . ?
C1Y C6Y 1.404(10) . ?
C2Y C3Y 1.381(11) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.378(11) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.377(12) . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.362(11) . ?
C5Y H5Y 0.9500 . ?
C6Y H6Y 0.9500 . ?
C1Z C2Z 1.387(12) . ?
C1Z C6Z 1.411(12) . ?
C2Z C3Z 1.414(14) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.384(16) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.383(15) . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.380(13) . ?
C5Z H5Z 0.9500 . ?
C6Z H6Z 0.9500 . ?
C7Z C8Z 1.387(12) . ?
C7Z C12Z 1.407(13) . ?
C8Z C9Z 1.417(14) . ?
C8Z H8Z 0.9500 . ?
C9Z C10Z 1.384(16) . ?
C9Z H9Z 0.9500 . ?
C10Z C11Z 1.385(15) . ?
C10Z H10Z 0.9500 . ?
C11Z C12Z 1.380(13) . ?
C11Z H11Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
O1S C1S 1.27(3) . ?
C1S C2S 1.28(3) . ?
C1S C3S 1.50(3) . ?
C2S H2SA 0.9500 . ?
C2S H2SB 0.9500 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

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 S1X 170.45(9) . . ?
P1 Au1 S1 170.45(9) . . ?
P1 Au1 Au2 116.41(5) . 3_666 ?
S1X Au1 Au2 71.97(6) . 3_666 ?
S1 Au1 Au2 71.97(6) . 3_666 ?
P2 Au2 Cl1 175.85(8) . . ?
P2 Au2 Au1 113.23(5) . 3_666 ?
Cl1 Au2 Au1 70.89(6) . 3_666 ?
C1Y P1 C7Z 101.8(4) . . ?
C1Y P1 C1Z 101.8(4) . . ?
C1Y P1 C1 107.4(3) . . ?
C7Z P1 C1 104.3(4) . . ?
C1Z P1 C1 104.3(4) . . ?
C1Y P1 Au1 117.0(3) . . ?
C7Z P1 Au1 111.3(3) . . ?
C1Z P1 Au1 111.3(3) . . ?
C1 P1 Au1 113.8(2) . . ?
C7W P2 C8 108.9(3) . . ?
C1W P2 C8 108.9(3) . . ?
C7W P2 C1V 102.9(4) . . ?
C1W P2 C1V 102.9(4) . . ?
C8 P2 C1V 102.5(4) . . ?
C7W P2 Au2 112.6(3) . . ?
C1W P2 Au2 112.6(3) . . ?
C8 P2 Au2 114.8(2) . . ?
C1V P2 Au2 114.0(3) . . ?
C2 C1 C14 120.5(7) . . ?
C2 C1 P1 121.2(6) . . ?
C14 C1 P1 118.3(5) . . ?
C1 C2 C3 123.9(7) . . ?
C1 C2 C7 118.3(7) . . ?
C3 C2 C7 117.8(7) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.3(8) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 122.6(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 122.5(7) . . ?
C6 C7 C2 118.0(7) . . ?
C8 C7 C2 119.5(7) . . ?
C9 C8 C7 118.1(7) . . ?
C9 C8 P2 124.2(6) . . ?
C7 C8 P2 117.7(5) . . ?
C8 C9 C14 119.3(7) . . ?
C8 C9 C10 122.1(7) . . ?
C14 C9 C10 118.6(7) . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.7(8) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 119.2(7) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 122.6(7) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C1 C14 C13 123.4(7) . . ?
C1 C14 C9 119.0(7) . . ?
C13 C14 C9 117.5(7) . . ?
C15 S1 Au1 102.4(4) . . ?
C16 C15 C20 115.4(9) . . ?
C16 C15 S1 124.3(7) . . ?
C20 C15 S1 120.3(7) . . ?
C15 C16 C17 122.5(10) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 119.2(10) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 122.3(11) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 117.0(10) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C19 C20 C15 123.3(9) . . ?
C19 C20 H20 118.3 . . ?
C15 C20 H20 118.3 . . ?
C15X S1X Au1 94.6(8) . . ?
C16X C15X C20X 115.3(9) . . ?
C16X C15X S1X 124.1(7) . . ?
C20X C15X S1X 120.2(7) . . ?
C15X C16X C17X 122.3(10) . . ?
C15X C16X H16X 118.8 . . ?
C17X C16X H16X 118.8 . . ?
C18X C17X C16X 119.0(10) . . ?
C18X C17X H17X 120.5 . . ?
C16X C17X H17X 120.5 . . ?
C17X C18X C19X 122.2(11) . . ?
C17X C18X H18X 118.9 . . ?
C19X C18X H18X 118.9 . . ?
C20X C19X C18X 117.0(10) . . ?
C20X C19X H19X 121.5 . . ?
C18X C19X H19X 121.5 . . ?
C19X C20X C15X 123.3(10) . . ?
C19X C20X H20X 118.3 . . ?
C15X C20X H20X 118.3 . . ?
C2V C1V C6V 119.0(8) . . ?
C2V C1V P2 120.2(6) . . ?
C6V C1V P2 120.8(6) . . ?
C3V C2V C1V 119.9(9) . . ?
C3V C2V H2V 120.0 . . ?
C1V C2V H2V 120.0 . . ?
C4V C3V C2V 120.6(10) . . ?
C4V C3V H3V 119.7 . . ?
C2V C3V H3V 119.7 . . ?
C3V C4V C5V 120.5(10) . . ?
C3V C4V H4V 119.7 . . ?
C5V C4V H4V 119.7 . . ?
C6V C5V C4V 119.9(10) . . ?
C6V C5V H5V 120.0 . . ?
C4V C5V H5V 120.0 . . ?
C5V C6V C1V 120.0(9) . . ?
C5V C6V H6V 120.0 . . ?
C1V C6V H6V 120.0 . . ?
C2W C1W C6W 119.0(8) . . ?
C2W C1W P2 124.3(7) . . ?
C6W C1W P2 116.4(6) . . ?
C3W C2W C1W 122.3(9) . . ?
C3W C2W H2W 118.9 . . ?
C1W C2W H2W 118.9 . . ?
C2W C3W C4W 119.8(9) . . ?
C2W C3W H3W 120.1 . . ?
C4W C3W H3W 120.1 . . ?
C3W C4W C5W 119.4(9) . . ?
C3W C4W H4W 120.3 . . ?
C5W C4W H4W 120.3 . . ?
C4W C5W C6W 120.4(9) . . ?
C4W C5W H5W 119.8 . . ?
C6W C5W H5W 119.8 . . ?
C1W C6W C5W 119.0(8) . . ?
C1W C6W H6W 120.5 . . ?
C5W C6W H6W 120.5 . . ?
C8W C7W C12W 117.7(17) . . ?
C8W C7W P2 115.3(13) . . ?
C12W C7W P2 126.8(12) . . ?
C9W C8W C7W 122(2) . . ?
C9W C8W H8W 119.0 . . ?
C7W C8W H8W 119.0 . . ?
C8W C9W C10W 121(2) . . ?
C8W C9W H9W 119.4 . . ?
C10W C9W H9W 119.4 . . ?
C9W C10W C11W 118(2) . . ?
C9W C10W H10W 120.9 . . ?
C11W C10W H10W 120.9 . . ?
C10W C11W C12W 120(2) . . ?
C10W C11W H11W 120.0 . . ?
C12W C11W H11W 120.0 . . ?
C7W C12W C11W 120(2) . . ?
C7W C12W H12W 120.2 . . ?
C11W C12W H12W 120.2 . . ?
C2Y C1Y C6Y 118.2(7) . . ?
C2Y C1Y P1 119.3(6) . . ?
C6Y C1Y P1 122.2(6) . . ?
C3Y C2Y C1Y 121.1(7) . . ?
C3Y C2Y H2Y 119.5 . . ?
C1Y C2Y H2Y 119.5 . . ?
C4Y C3Y C2Y 119.4(8) . . ?
C4Y C3Y H3Y 120.3 . . ?
C2Y C3Y H3Y 120.3 . . ?
C5Y C4Y C3Y 120.1(8) . . ?
C5Y C4Y H4Y 119.9 . . ?
C3Y C4Y H4Y 119.9 . . ?
C6Y C5Y C4Y 120.8(8) . . ?
C6Y C5Y H5Y 119.6 . . ?
C4Y C5Y H5Y 119.6 . . ?
C5Y C6Y C1Y 120.3(8) . . ?
C5Y C6Y H6Y 119.8 . . ?
C1Y C6Y H6Y 119.8 . . ?
C2Z C1Z C6Z 118.2(9) . . ?
C2Z C1Z P1 122.9(8) . . ?
C6Z C1Z P1 118.9(7) . . ?
C1Z C2Z C3Z 120.4(10) . . ?
C1Z C2Z H2Z 119.8 . . ?
C3Z C2Z H2Z 119.8 . . ?
C4Z C3Z C2Z 119.7(10) . . ?
C4Z C3Z H3Z 120.2 . . ?
C2Z C3Z H3Z 120.2 . . ?
C5Z C4Z C3Z 120.5(10) . . ?
C5Z C4Z H4Z 119.8 . . ?
C3Z C4Z H4Z 119.8 . . ?
C6Z C5Z C4Z 119.7(11) . . ?
C6Z C5Z H5Z 120.1 . . ?
C4Z C5Z H5Z 120.1 . . ?
C5Z C6Z C1Z 121.4(10) . . ?
C5Z C6Z H6Z 119.3 . . ?
C1Z C6Z H6Z 119.3 . . ?
C8Z C7Z C12Z 119.4(10) . . ?
C8Z C7Z P1 113.4(9) . . ?
C12Z C7Z P1 126.7(8) . . ?
C7Z C8Z C9Z 120.1(11) . . ?
C7Z C8Z H8Z 120.0 . . ?
C9Z C8Z H8Z 120.0 . . ?
C10Z C9Z C8Z 119.2(11) . . ?
C10Z C9Z H9Z 120.4 . . ?
C8Z C9Z H9Z 120.4 . . ?
C9Z C10Z C11Z 120.6(11) . . ?
C9Z C10Z H10Z 119.7 . . ?
C11Z C10Z H10Z 119.7 . . ?
C12Z C11Z C10Z 120.4(12) . . ?
C12Z C11Z H11Z 119.8 . . ?
C10Z C11Z H11Z 119.8 . . ?
C11Z C12Z C7Z 120.2(11) . . ?
C11Z C12Z H12Z 119.9 . . ?
C7Z C12Z H12Z 119.9 . . ?
O1S C1S C2S 122(2) . . ?
O1S C1S C3S 115(2) . . ?
C2S C1S C3S 123(2) . . ?
C1S C2S H2SA 120.0 . . ?
C1S C2S H2SB 120.0 . . ?
H2SA C2S H2SB 120.0 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

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
C1Y P1 C1 C2 31.2(7) . . . . ?
C7Z P1 C1 C2 138.6(6) . . . . ?
C1Z P1 C1 C2 138.6(6) . . . . ?
Au1 P1 C1 C2 -99.9(6) . . . . ?
C1Y P1 C1 C14 -148.3(6) . . . . ?
C7Z P1 C1 C14 -40.8(7) . . . . ?
C1Z P1 C1 C14 -40.8(7) . . . . ?
Au1 P1 C1 C14 80.7(6) . . . . ?
C14 C1 C2 C3 -161.1(7) . . . . ?
P1 C1 C2 C3 19.5(10) . . . . ?
C14 C1 C2 C7 18.8(10) . . . . ?
P1 C1 C2 C7 -160.7(5) . . . . ?
C1 C2 C3 C4 180.0(7) . . . . ?
C7 C2 C3 C4 0.2(11) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C4 C5 C6 C7 1.5(11) . . . . ?
C5 C6 C7 C8 179.7(7) . . . . ?
C5 C6 C7 C2 -0.2(10) . . . . ?
C1 C2 C7 C6 179.6(6) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
C1 C2 C7 C8 -0.4(10) . . . . ?
C3 C2 C7 C8 179.5(7) . . . . ?
C6 C7 C8 C9 162.0(7) . . . . ?
C2 C7 C8 C9 -18.1(10) . . . . ?
C6 C7 C8 P2 -19.0(9) . . . . ?
C2 C7 C8 P2 160.9(5) . . . . ?
C7W P2 C8 C9 26.1(7) . . . . ?
C1W P2 C8 C9 26.1(7) . . . . ?
C1V P2 C8 C9 134.6(6) . . . . ?
Au2 P2 C8 C9 -101.3(6) . . . . ?
C7W P2 C8 C7 -152.8(5) . . . . ?
C1W P2 C8 C7 -152.8(5) . . . . ?
C1V P2 C8 C7 -44.3(6) . . . . ?
Au2 P2 C8 C7 79.8(6) . . . . ?
C7 C8 C9 C14 18.7(10) . . . . ?
P2 C8 C9 C14 -160.1(5) . . . . ?
C7 C8 C9 C10 -161.5(7) . . . . ?
P2 C8 C9 C10 19.6(10) . . . . ?
C8 C9 C10 C11 178.0(7) . . . . ?
C14 C9 C10 C11 -2.3(11) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C11 C12 C13 C14 -2.4(12) . . . . ?
C2 C1 C14 C13 158.9(7) . . . . ?
P1 C1 C14 C13 -21.6(10) . . . . ?
C2 C1 C14 C9 -18.2(10) . . . . ?
P1 C1 C14 C9 161.2(5) . . . . ?
C12 C13 C14 C1 -176.9(7) . . . . ?
C12 C13 C14 C9 0.3(11) . . . . ?
C8 C9 C14 C1 -1.0(10) . . . . ?
C10 C9 C14 C1 179.3(6) . . . . ?
C8 C9 C14 C13 -178.3(6) . . . . ?
C10 C9 C14 C13 2.0(10) . . . . ?
Au1 S1 C15 C16 135.7(10) . . . . ?
Au1 S1 C15 C20 -41.5(9) . . . . ?
C20 C15 C16 C17 -4.3(16) . . . . ?
S1 C15 C16 C17 178.3(8) . . . . ?
C15 C16 C17 C18 3.0(17) . . . . ?
C16 C17 C18 C19 -3.0(16) . . . . ?
C17 C18 C19 C20 4.6(15) . . . . ?
C18 C19 C20 C15 -6.2(15) . . . . ?
C16 C15 C20 C19 6.2(16) . . . . ?
S1 C15 C20 C19 -176.4(8) . . . . ?
Au1 S1X C15X C16X 117.4(18) . . . . ?
Au1 S1X C15X C20X -70(2) . . . . ?
C20X C15X C16X C17X -5(3) . . . . ?
S1X C15X C16X C17X 168(3) . . . . ?
C15X C16X C17X C18X 10(3) . . . . ?
C16X C17X C18X C19X -6(4) . . . . ?
C17X C18X C19X C20X -2(4) . . . . ?
C18X C19X C20X C15X 7(4) . . . . ?
C16X C15X C20X C19X -4(3) . . . . ?
S1X C15X C20X C19X -177(2) . . . . ?
C7W P2 C1V C2V -105.7(7) . . . . ?
C1W P2 C1V C2V -105.7(7) . . . . ?
C8 P2 C1V C2V 141.2(7) . . . . ?
Au2 P2 C1V C2V 16.5(8) . . . . ?
C7W P2 C1V C6V 74.2(7) . . . . ?
C1W P2 C1V C6V 74.2(7) . . . . ?
C8 P2 C1V C6V -38.9(7) . . . . ?
Au2 P2 C1V C6V -163.6(6) . . . . ?
C6V C1V C2V C3V 0.9(13) . . . . ?
P2 C1V C2V C3V -179.2(7) . . . . ?
C1V C2V C3V C4V -0.7(15) . . . . ?
C2V C3V C4V C5V -0.8(16) . . . . ?
C3V C4V C5V C6V 2.0(16) . . . . ?
C4V C5V C6V C1V -1.8(15) . . . . ?
C2V C1V C6V C5V 0.4(13) . . . . ?
P2 C1V C6V C5V -179.6(7) . . . . ?
C8 P2 C1W C2W 47.7(12) . . . . ?
C1V P2 C1W C2W -60.5(12) . . . . ?
Au2 P2 C1W C2W 176.3(11) . . . . ?
C8 P2 C1W C6W -139.6(8) . . . . ?
C1V P2 C1W C6W 112.2(8) . . . . ?
Au2 P2 C1W C6W -11.0(9) . . . . ?
C6W C1W C2W C3W 1(2) . . . . ?
P2 C1W C2W C3W 173.8(12) . . . . ?
C1W C2W C3W C4W 1(2) . . . . ?
C2W C3W C4W C5W 0(2) . . . . ?
C3W C4W C5W C6W -3.7(18) . . . . ?
C2W C1W C6W C5W -4.6(18) . . . . ?
P2 C1W C6W C5W -177.7(9) . . . . ?
C4W C5W C6W C1W 5.9(19) . . . . ?
C8 P2 C7W C8W 51(4) . . . . ?
C1V P2 C7W C8W -57(4) . . . . ?
Au2 P2 C7W C8W 179(4) . . . . ?
C8 P2 C7W C12W -134(3) . . . . ?
C1V P2 C7W C12W 118(3) . . . . ?
Au2 P2 C7W C12W -5(3) . . . . ?
C12W C7W C8W C9W 5(8) . . . . ?
P2 C7W C8W C9W -180(5) . . . . ?
C7W C8W C9W C10W -9(10) . . . . ?
C8W C9W C10W C11W 2(8) . . . . ?
C9W C10W C11W C12W 9(7) . . . . ?
C8W C7W C12W C11W 6(7) . . . . ?
P2 C7W C12W C11W -169(3) . . . . ?
C10W C11W C12W C7W -13(7) . . . . ?
C7Z P1 C1Y C2Y 115.9(6) . . . . ?
C1Z P1 C1Y C2Y 115.9(6) . . . . ?
C1 P1 C1Y C2Y -134.9(6) . . . . ?
Au1 P1 C1Y C2Y -5.6(7) . . . . ?
C7Z P1 C1Y C6Y -58.1(7) . . . . ?
C1Z P1 C1Y C6Y -58.1(7) . . . . ?
C1 P1 C1Y C6Y 51.2(7) . . . . ?
Au1 P1 C1Y C6Y -179.6(6) . . . . ?
C6Y C1Y C2Y C3Y -1.9(12) . . . . ?
P1 C1Y C2Y C3Y -176.2(6) . . . . ?
C1Y C2Y C3Y C4Y 3.4(12) . . . . ?
C2Y C3Y C4Y C5Y -3.6(13) . . . . ?
C3Y C4Y C5Y C6Y 2.4(14) . . . . ?
C4Y C5Y C6Y C1Y -0.9(14) . . . . ?
C2Y C1Y C6Y C5Y 0.7(12) . . . . ?
P1 C1Y C6Y C5Y 174.7(7) . . . . ?
C1Y P1 C1Z C2Z -103.3(12) . . . . ?
C1 P1 C1Z C2Z 145.2(12) . . . . ?
Au1 P1 C1Z C2Z 22.1(12) . . . . ?
C1Y P1 C1Z C6Z 77.6(17) . . . . ?
C1 P1 C1Z C6Z -34.0(17) . . . . ?
Au1 P1 C1Z C6Z -157.1(16) . . . . ?
C6Z C1Z C2Z C3Z -2(3) . . . . ?
P1 C1Z C2Z C3Z 179.0(12) . . . . ?
C1Z C2Z C3Z C4Z 1(2) . . . . ?
C2Z C3Z C4Z C5Z -2(3) . . . . ?
C3Z C4Z C5Z C6Z 3(3) . . . . ?
C4Z C5Z C6Z C1Z -4(4) . . . . ?
C2Z C1Z C6Z C5Z 3(4) . . . . ?
P1 C1Z C6Z C5Z -178(2) . . . . ?
C1Y P1 C7Z C8Z -92.4(13) . . . . ?
C1 P1 C7Z C8Z 156.0(13) . . . . ?
Au1 P1 C7Z C8Z 32.9(13) . . . . ?
C1Y P1 C7Z C12Z 79(2) . . . . ?
C1 P1 C7Z C12Z -32(2) . . . . ?
Au1 P1 C7Z C12Z -156(2) . . . . ?
C12Z C7Z C8Z C9Z 3(3) . . . . ?
P1 C7Z C8Z C9Z 175.4(15) . . . . ?
C7Z C8Z C9Z C10Z -3(3) . . . . ?
C8Z C9Z C10Z C11Z 2(3) . . . . ?
C9Z C10Z C11Z C12Z -1(4) . . . . ?
C10Z C11Z C12Z C7Z 1(5) . . . . ?
C8Z C7Z C12Z C11Z -2(4) . . . . ?
P1 C7Z C12Z C11Z -173(2) . . . . ?

_refine_diff_density_max         1.760
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.229



####################################################################### 
# 
# 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_Au2(SPh)Br
_database_code_depnum_ccdc_archive 'CCDC 2106772'
loop_
_audit_author_name
_audit_author_address
'Tan Geok Kheng'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.69 H37.91 Au2 Br1.22 O P2 S0.78'
_chemical_formula_weight         1181.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3902(4)
_cell_length_b                   19.1329(7)
_cell_length_c                   21.1022(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.242(2)
_cell_angle_gamma                90
_cell_volume                     4191.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.33

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             2253
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.301
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50965
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10412
_reflns_number_gt                8741
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          
;

The SPh group was 22% replaced by Br. 
Acetone molecule was disordered into two positions with occupancy 
ratio=67:33. Restraints in bond lengths and 
thermal parameters were applied to the disordered atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+19.9399P] 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         10412
_refine_ls_number_parameters     538
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.55342(2) 0.33253(2) 0.65455(2) 0.02263(5) Uani 1 1 d . . . . .
Au2 Au 0.19467(2) 0.70931(2) 0.42881(2) 0.02189(5) Uani 1 1 d . . . . .
Br1 Br 0.11064(7) 0.72561(3) 0.32102(3) 0.04203(15) Uani 1 1 d . . . . .
P1 P 0.52339(12) 0.44583(6) 0.67895(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.24279(11) 0.69462(6) 0.53236(5) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.4455(4) 0.4994(2) 0.6168(2) 0.0187(9) Uani 1 1 d . . . . .
C8 C 0.3089(4) 0.4974(2) 0.6088(2) 0.0183(9) Uani 1 1 d . . . . .
C9 C 0.2346(5) 0.4400(2) 0.6307(2) 0.0232(10) Uani 1 1 d . . . . .
H9 H 0.277135 0.402812 0.652740 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1047(5) 0.4372(3) 0.6207(2) 0.0269(11) Uani 1 1 d . . . . .
H10 H 0.057765 0.398203 0.635280 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0395(5) 0.4923(3) 0.5886(2) 0.0277(11) Uani 1 1 d . . . . .
H11 H -0.051358 0.490109 0.581842 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1050(4) 0.5483(3) 0.5672(2) 0.0228(10) Uani 1 1 d . . . . .
H12 H 0.058887 0.584860 0.545970 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2428(4) 0.5537(2) 0.5760(2) 0.0186(9) Uani 1 1 d . . . . .
C14 C 0.3154(4) 0.6098(2) 0.5529(2) 0.0168(8) Uani 1 1 d . . . . .
C15 C 0.4492(4) 0.6016(2) 0.5465(2) 0.0180(9) Uani 1 1 d . . . . .
C16 C 0.5231(5) 0.6476(2) 0.5093(2) 0.0219(9) Uani 1 1 d . . . . .
H16 H 0.481391 0.685904 0.488556 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6515(5) 0.6383(3) 0.5027(2) 0.0232(10) Uani 1 1 d . . . . .
H17 H 0.698359 0.670219 0.477937 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7154(5) 0.5811(3) 0.5326(2) 0.0245(10) Uani 1 1 d . . . . .
H18 H 0.804819 0.574137 0.527015 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6505(4) 0.5362(3) 0.5691(2) 0.0226(10) Uani 1 1 d . . . . .
H19 H 0.695326 0.498362 0.588944 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5154(4) 0.5445(2) 0.5786(2) 0.0178(9) Uani 1 1 d . . . . .
C1V C 0.3557(5) 0.7585(3) 0.5665(2) 0.0238(10) Uani 1 1 d . . . . .
C2V C 0.3711(5) 0.8217(3) 0.5364(3) 0.0312(12) Uani 1 1 d . . . . .
H2V H 0.325173 0.831018 0.497470 0.037 Uiso 1 1 calc R U . . .
C3V C 0.4538(6) 0.8720(3) 0.5628(3) 0.0458(16) Uani 1 1 d . . . . .
H3V H 0.465106 0.915228 0.541482 0.055 Uiso 1 1 calc R U . . .
C4V C 0.5191(7) 0.8595(4) 0.6194(4) 0.0549(19) Uani 1 1 d . . . . .
H4V H 0.574504 0.894368 0.637400 0.066 Uiso 1 1 calc R U . . .
C5V C 0.5050(6) 0.7975(4) 0.6499(3) 0.0494(18) Uani 1 1 d . . . . .
H5V H 0.551332 0.789131 0.688878 0.059 Uiso 1 1 calc R U . . .
C6V C 0.4228(5) 0.7459(3) 0.6245(2) 0.0341(12) Uani 1 1 d . . . . .
H6V H 0.412452 0.702862 0.646150 0.041 Uiso 1 1 calc R U . . .
C1W C 0.1041(5) 0.7081(2) 0.5808(2) 0.0232(10) Uani 1 1 d . . . . .
C2W C -0.0099(5) 0.7347(3) 0.5527(3) 0.0290(11) Uani 1 1 d . . . . .
H2W H -0.016221 0.742395 0.508209 0.035 Uiso 1 1 calc R U . . .
C3W C -0.1144(5) 0.7501(3) 0.5900(3) 0.0402(14) Uani 1 1 d . . . . .
H3W H -0.191376 0.768495 0.570854 0.048 Uiso 1 1 calc R U . . .
C4W C -0.1060(6) 0.7386(3) 0.6542(3) 0.0400(14) Uani 1 1 d . . . . .
H4W H -0.177308 0.749237 0.679265 0.048 Uiso 1 1 calc R U . . .
C5W C 0.0055(6) 0.7115(3) 0.6827(3) 0.0371(13) Uani 1 1 d . . . . .
H5W H 0.010252 0.703316 0.727103 0.045 Uiso 1 1 calc R U . . .
C6W C 0.1110(6) 0.6963(3) 0.6461(2) 0.0296(11) Uani 1 1 d . . . . .
H6W H 0.187528 0.677841 0.665677 0.036 Uiso 1 1 calc R U . . .
C1Y C 0.6667(5) 0.4921(2) 0.7080(2) 0.0220(9) Uani 1 1 d . . . . .
C2Y C 0.6655(5) 0.5625(3) 0.7242(3) 0.0287(11) Uani 1 1 d . . . . .
H2Y H 0.589320 0.589160 0.716473 0.034 Uiso 1 1 calc R U . . .
C3Y C 0.7736(6) 0.5943(3) 0.7513(3) 0.0344(12) Uani 1 1 d . . . . .
H3Y H 0.770948 0.642269 0.762757 0.041 Uiso 1 1 calc R U . . .
C4Y C 0.8851(5) 0.5566(3) 0.7619(3) 0.0333(12) Uani 1 1 d . . . . .
H4Y H 0.959256 0.578553 0.780585 0.040 Uiso 1 1 calc R U . . .
C5Y C 0.8894(5) 0.4864(3) 0.7453(2) 0.0288(11) Uani 1 1 d . . . . .
H5Y H 0.966647 0.460466 0.752117 0.035 Uiso 1 1 calc R U . . .
C6Y C 0.7803(5) 0.4543(3) 0.7186(2) 0.0247(10) Uani 1 1 d . . . . .
H6Y H 0.783061 0.406273 0.707456 0.030 Uiso 1 1 calc R U . . .
C1Z C 0.4184(5) 0.4549(3) 0.7456(2) 0.0285(11) Uani 1 1 d . . . . .
C2Z C 0.3581(5) 0.5176(3) 0.7594(3) 0.0333(12) Uani 1 1 d . . . . .
H2Z H 0.367485 0.556749 0.732215 0.040 Uiso 1 1 calc R U . . .
C3Z C 0.2848(6) 0.5234(4) 0.8122(3) 0.0454(15) Uani 1 1 d . . . . .
H3Z H 0.245712 0.566773 0.821799 0.054 Uiso 1 1 calc R U . . .
C4Z C 0.2684(8) 0.4675(4) 0.8504(4) 0.066(2) Uani 1 1 d . . . . .
H4Z H 0.216696 0.471641 0.886323 0.080 Uiso 1 1 calc R U . . .
C5Z C 0.3259(9) 0.4048(4) 0.8373(4) 0.070(2) Uani 1 1 d . . . . .
H5Z H 0.313333 0.365874 0.864332 0.084 Uiso 1 1 calc R U . . .
C6Z C 0.4025(7) 0.3976(3) 0.7851(3) 0.0465(16) Uani 1 1 d . . . . .
H6Z H 0.443089 0.354340 0.776504 0.056 Uiso 1 1 calc R U . . .
S1 S 0.5741(3) 0.21391(19) 0.63716(18) 0.0277(5) Uani 0.782(3) 1 d D U P A 1
C1 C 0.4158(6) 0.1881(3) 0.6106(3) 0.0331(5) Uani 0.782(3) 1 d D U P A 1
C2 C 0.3023(6) 0.2205(4) 0.6207(4) 0.0366(6) Uani 0.782(3) 1 d D U P A 1
H2 H 0.301885 0.261403 0.646246 0.044 Uiso 0.782(3) 1 calc R U P A 1
C3 C 0.1862(7) 0.1952(4) 0.5944(4) 0.0389(7) Uani 0.782(3) 1 d D U P A 1
H3 H 0.107063 0.217449 0.603067 0.047 Uiso 0.782(3) 1 calc R U P A 1
C4 C 0.1883(7) 0.1382(4) 0.5561(4) 0.0393(7) Uani 0.782(3) 1 d D U P A 1
H4 H 0.110113 0.123531 0.535420 0.047 Uiso 0.782(3) 1 calc R U P A 1
C5 C 0.2993(7) 0.1005(4) 0.5459(4) 0.0386(7) Uani 0.782(3) 1 d D U P A 1
H5 H 0.296967 0.059117 0.520959 0.046 Uiso 0.782(3) 1 calc R U P A 1
C6 C 0.4146(7) 0.1252(3) 0.5734(3) 0.0363(6) Uani 0.782(3) 1 d D U P A 1
H6 H 0.492451 0.100463 0.567515 0.044 Uiso 0.782(3) 1 calc R U P A 1
Br2 Br 0.5337(4) 0.2102(3) 0.6299(3) 0.0313(5) Uani 0.218(3) 1 d . U P A 2
O1S O 0.0797(18) 0.9747(12) 0.4843(10) 0.090(4) Uani 0.335(9) 1 d D U P B 1
C1S C 0.122(3) 0.9756(14) 0.4313(12) 0.081(3) Uani 0.335(9) 1 d D U P B 1
C2S C 0.136(4) 1.0366(18) 0.393(2) 0.077(4) Uani 0.335(9) 1 d D U P B 1
H2S1 H 0.127625 1.078447 0.419467 0.116 Uiso 0.335(9) 1 calc R U P B 1
H2S2 H 0.070130 1.036970 0.358888 0.116 Uiso 0.335(9) 1 calc R U P B 1
H2S3 H 0.221895 1.036252 0.375060 0.116 Uiso 0.335(9) 1 calc R U P B 1
C3S C 0.119(4) 0.9077(16) 0.402(2) 0.084(4) Uani 0.335(9) 1 d D U P B 1
H3S1 H 0.153537 0.873004 0.432327 0.126 Uiso 0.335(9) 1 calc R U P B 1
H3S2 H 0.170480 0.908339 0.364423 0.126 Uiso 0.335(9) 1 calc R U P B 1
H3S3 H 0.029362 0.895551 0.389924 0.126 Uiso 0.335(9) 1 calc R U P B 1
O1X O 0.3182(10) 0.9819(6) 0.4504(6) 0.107(3) Uani 0.665(9) 1 d D U P B 2
C1X C 0.2131(14) 0.9808(7) 0.4225(8) 0.084(3) Uani 0.665(9) 1 d D U P B 2
C2X C 0.150(2) 0.9159(9) 0.4097(12) 0.089(4) Uani 0.665(9) 1 d D U P B 2
H2X1 H 0.212771 0.881164 0.396855 0.133 Uiso 0.665(9) 1 calc R U P B 2
H2X2 H 0.084105 0.922272 0.375540 0.133 Uiso 0.665(9) 1 calc R U P B 2
H2X3 H 0.108389 0.899715 0.448052 0.133 Uiso 0.665(9) 1 calc R U P B 2
C3X C 0.1686(16) 1.0434(9) 0.3915(11) 0.075(3) Uani 0.665(9) 1 d D U P B 2
H3X1 H 0.209279 1.084007 0.412265 0.112 Uiso 0.665(9) 1 calc R U P B 2
H3X2 H 0.074877 1.046797 0.394169 0.112 Uiso 0.665(9) 1 calc R U P B 2
H3X3 H 0.191268 1.042130 0.346871 0.112 Uiso 0.665(9) 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 2.2527(12) . ?
Au1 S1 2.310(4) . ?
Au1 Br2 2.405(6) . ?
Au1 Au2 3.3084(3) 3_666 ?
Au2 P2 2.2402(12) . ?
Au2 Br1 2.4243(6) . ?
P1 C1Y 1.818(5) . ?
P1 C1Z 1.822(5) . ?
P1 C7 1.828(5) . ?
P2 C1W 1.817(5) . ?
P2 C1V 1.822(5) . ?
P2 C14 1.834(4) . ?
C7 C20 1.401(6) . ?
C7 C8 1.424(6) . ?
C8 C9 1.429(6) . ?
C8 C13 1.440(6) . ?
C9 C10 1.359(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.440(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(6) . ?
C14 C15 1.410(6) . ?
C15 C16 1.424(7) . ?
C15 C20 1.446(6) . ?
C16 C17 1.358(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.350(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.434(6) . ?
C19 H19 0.9500 . ?
C1V C2V 1.379(7) . ?
C1V C6V 1.406(7) . ?
C2V C3V 1.392(8) . ?
C2V H2V 0.9500 . ?
C3V C4V 1.372(10) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.362(11) . ?
C4V H4V 0.9500 . ?
C5V C6V 1.398(8) . ?
C5V H5V 0.9500 . ?
C6V H6V 0.9500 . ?
C1W C6W 1.395(7) . ?
C1W C2W 1.400(7) . ?
C2W C3W 1.396(8) . ?
C2W H2W 0.9500 . ?
C3W C4W 1.371(9) . ?
C3W H3W 0.9500 . ?
C4W C5W 1.385(9) . ?
C4W H4W 0.9500 . ?
C5W C6W 1.395(8) . ?
C5W H5W 0.9500 . ?
C6W H6W 0.9500 . ?
C1Y C2Y 1.390(7) . ?
C1Y C6Y 1.395(7) . ?
C2Y C3Y 1.382(7) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.375(8) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.389(8) . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.389(7) . ?
C5Y H5Y 0.9500 . ?
C6Y H6Y 0.9500 . ?
C1Z C2Z 1.389(8) . ?
C1Z C6Z 1.390(8) . ?
C2Z C3Z 1.378(8) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.354(10) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.372(11) . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.392(10) . ?
C5Z H5Z 0.9500 . ?
C6Z H6Z 0.9500 . ?
S1 C1 1.787(7) . ?
C1 C2 1.356(8) . ?
C1 C6 1.437(8) . ?
C2 C3 1.395(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O1S C1S 1.21(2) . ?
C1S C2S 1.429(17) . ?
C1S C3S 1.437(18) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O1X C1X 1.221(15) . ?
C1X C2X 1.427(14) . ?
C1X C3X 1.432(14) . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?

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 175.01(10) . . ?
P1 Au1 Br2 167.08(12) . . ?
P1 Au1 Au2 118.29(3) . 3_666 ?
S1 Au1 Au2 66.26(9) . 3_666 ?
Br2 Au1 Au2 73.28(13) . 3_666 ?
P2 Au2 Br1 171.78(4) . . ?
P2 Au2 Au1 109.71(3) . 3_666 ?
Br1 Au2 Au1 78.214(18) . 3_666 ?
C1Y P1 C1Z 101.5(2) . . ?
C1Y P1 C7 107.6(2) . . ?
C1Z P1 C7 103.9(2) . . ?
C1Y P1 Au1 115.28(16) . . ?
C1Z P1 Au1 111.14(18) . . ?
C7 P1 Au1 115.89(15) . . ?
C1W P2 C1V 101.3(2) . . ?
C1W P2 C14 108.7(2) . . ?
C1V P2 C14 104.3(2) . . ?
C1W P2 Au2 112.30(17) . . ?
C1V P2 Au2 114.63(17) . . ?
C14 P2 Au2 114.56(14) . . ?
C20 C7 C8 119.0(4) . . ?
C20 C7 P1 122.2(3) . . ?
C8 C7 P1 118.7(3) . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 C13 119.5(4) . . ?
C9 C8 C13 118.4(4) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C8 118.9(4) . . ?
C14 C13 C12 123.5(4) . . ?
C8 C13 C12 117.5(4) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 P2 118.3(3) . . ?
C13 C14 P2 122.3(3) . . ?
C14 C15 C16 122.6(4) . . ?
C14 C15 C20 119.5(4) . . ?
C16 C15 C20 117.9(4) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C7 C20 C19 123.0(4) . . ?
C7 C20 C15 119.1(4) . . ?
C19 C20 C15 117.9(4) . . ?
C2V C1V C6V 119.2(5) . . ?
C2V C1V P2 119.4(4) . . ?
C6V C1V P2 121.3(4) . . ?
C1V C2V C3V 120.2(6) . . ?
C1V C2V H2V 119.9 . . ?
C3V C2V H2V 119.9 . . ?
C4V C3V C2V 120.3(6) . . ?
C4V C3V H3V 119.8 . . ?
C2V C3V H3V 119.8 . . ?
C5V C4V C3V 120.3(6) . . ?
C5V C4V H4V 119.8 . . ?
C3V C4V H4V 119.8 . . ?
C4V C5V C6V 120.6(6) . . ?
C4V C5V H5V 119.7 . . ?
C6V C5V H5V 119.7 . . ?
C5V C6V C1V 119.2(6) . . ?
C5V C6V H6V 120.4 . . ?
C1V C6V H6V 120.4 . . ?
C6W C1W C2W 119.1(5) . . ?
C6W C1W P2 121.5(4) . . ?
C2W C1W P2 119.3(4) . . ?
C3W C2W C1W 120.1(5) . . ?
C3W C2W H2W 120.0 . . ?
C1W C2W H2W 120.0 . . ?
C4W C3W C2W 120.1(5) . . ?
C4W C3W H3W 119.9 . . ?
C2W C3W H3W 119.9 . . ?
C3W C4W C5W 120.6(5) . . ?
C3W C4W H4W 119.7 . . ?
C5W C4W H4W 119.7 . . ?
C4W C5W C6W 119.9(5) . . ?
C4W C5W H5W 120.0 . . ?
C6W C5W H5W 120.0 . . ?
C5W C6W C1W 120.1(5) . . ?
C5W C6W H6W 119.9 . . ?
C1W C6W H6W 119.9 . . ?
C2Y C1Y C6Y 118.6(5) . . ?
C2Y C1Y P1 122.7(4) . . ?
C6Y C1Y P1 118.6(4) . . ?
C3Y C2Y C1Y 120.9(5) . . ?
C3Y C2Y H2Y 119.6 . . ?
C1Y C2Y H2Y 119.6 . . ?
C4Y C3Y C2Y 120.2(5) . . ?
C4Y C3Y H3Y 119.9 . . ?
C2Y C3Y H3Y 119.9 . . ?
C3Y C4Y C5Y 120.1(5) . . ?
C3Y C4Y H4Y 120.0 . . ?
C5Y C4Y H4Y 120.0 . . ?
C4Y C5Y C6Y 119.7(5) . . ?
C4Y C5Y H5Y 120.1 . . ?
C6Y C5Y H5Y 120.1 . . ?
C5Y C6Y C1Y 120.6(5) . . ?
C5Y C6Y H6Y 119.7 . . ?
C1Y C6Y H6Y 119.7 . . ?
C2Z C1Z C6Z 119.4(5) . . ?
C2Z C1Z P1 122.1(4) . . ?
C6Z C1Z P1 118.4(4) . . ?
C3Z C2Z C1Z 120.4(6) . . ?
C3Z C2Z H2Z 119.8 . . ?
C1Z C2Z H2Z 119.8 . . ?
C4Z C3Z C2Z 120.3(6) . . ?
C4Z C3Z H3Z 119.8 . . ?
C2Z C3Z H3Z 119.8 . . ?
C3Z C4Z C5Z 120.3(7) . . ?
C3Z C4Z H4Z 119.8 . . ?
C5Z C4Z H4Z 119.8 . . ?
C4Z C5Z C6Z 120.8(7) . . ?
C4Z C5Z H5Z 119.6 . . ?
C6Z C5Z H5Z 119.6 . . ?
C1Z C6Z C5Z 118.8(6) . . ?
C1Z C6Z H6Z 120.6 . . ?
C5Z C6Z H6Z 120.6 . . ?
C1 S1 Au1 103.3(3) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 S1 128.3(5) . . ?
C6 C1 S1 113.0(5) . . ?
C1 C2 C3 121.5(7) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 123.0(7) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 117.7(7) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1S C1S C2S 125(3) . . ?
O1S C1S C3S 112(3) . . ?
C2S C1S C3S 120(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O1X C1X C2X 120.2(13) . . ?
O1X C1X C3X 118.3(14) . . ?
C2X C1X C3X 120.2(14) . . ?
C1X C2X H2X1 109.5 . . ?
C1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
C1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C1X C3X H3X1 109.5 . . ?
C1X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C1X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?

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
C1Y P1 C7 C20 29.4(4) . . . . ?
C1Z P1 C7 C20 136.5(4) . . . . ?
Au1 P1 C7 C20 -101.3(4) . . . . ?
C1Y P1 C7 C8 -147.7(3) . . . . ?
C1Z P1 C7 C8 -40.6(4) . . . . ?
Au1 P1 C7 C8 81.6(4) . . . . ?
C20 C7 C8 C9 160.6(4) . . . . ?
P1 C7 C8 C9 -22.2(6) . . . . ?
C20 C7 C8 C13 -17.3(6) . . . . ?
P1 C7 C8 C13 160.0(3) . . . . ?
C7 C8 C9 C10 -177.3(5) . . . . ?
C13 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C7 C8 C13 C14 -0.5(6) . . . . ?
C9 C8 C13 C14 -178.5(4) . . . . ?
C7 C8 C13 C12 177.9(4) . . . . ?
C9 C8 C13 C12 0.0(6) . . . . ?
C11 C12 C13 C14 178.0(5) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C8 C13 C14 C15 17.3(6) . . . . ?
C12 C13 C14 C15 -161.1(4) . . . . ?
C8 C13 C14 P2 -161.3(3) . . . . ?
C12 C13 C14 P2 20.3(6) . . . . ?
C1W P2 C14 C15 -150.2(3) . . . . ?
C1V P2 C14 C15 -42.8(4) . . . . ?
Au2 P2 C14 C15 83.3(3) . . . . ?
C1W P2 C14 C13 28.4(4) . . . . ?
C1V P2 C14 C13 135.8(4) . . . . ?
Au2 P2 C14 C13 -98.1(4) . . . . ?
C13 C14 C15 C16 163.6(4) . . . . ?
P2 C14 C15 C16 -17.8(6) . . . . ?
C13 C14 C15 C20 -16.4(6) . . . . ?
P2 C14 C15 C20 162.2(3) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C20 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C8 C7 C20 C19 -161.0(4) . . . . ?
P1 C7 C20 C19 21.9(6) . . . . ?
C8 C7 C20 C15 18.3(6) . . . . ?
P1 C7 C20 C15 -158.9(3) . . . . ?
C18 C19 C20 C7 -179.2(5) . . . . ?
C18 C19 C20 C15 1.5(7) . . . . ?
C14 C15 C20 C7 -1.6(6) . . . . ?
C16 C15 C20 C7 178.5(4) . . . . ?
C14 C15 C20 C19 177.7(4) . . . . ?
C16 C15 C20 C19 -2.2(6) . . . . ?
C1W P2 C1V C2V -100.0(4) . . . . ?
C14 P2 C1V C2V 147.2(4) . . . . ?
Au2 P2 C1V C2V 21.2(4) . . . . ?
C1W P2 C1V C6V 76.9(4) . . . . ?
C14 P2 C1V C6V -35.9(5) . . . . ?
Au2 P2 C1V C6V -162.0(4) . . . . ?
C6V C1V C2V C3V 1.0(8) . . . . ?
P2 C1V C2V C3V 177.9(4) . . . . ?
C1V C2V C3V C4V -1.0(9) . . . . ?
C2V C3V C4V C5V 0.8(10) . . . . ?
C3V C4V C5V C6V -0.7(10) . . . . ?
C4V C5V C6V C1V 0.7(9) . . . . ?
C2V C1V C6V C5V -0.8(8) . . . . ?
P2 C1V C6V C5V -177.7(4) . . . . ?
C1V P2 C1W C6W -62.2(4) . . . . ?
C14 P2 C1W C6W 47.3(5) . . . . ?
Au2 P2 C1W C6W 175.1(4) . . . . ?
C1V P2 C1W C2W 114.0(4) . . . . ?
C14 P2 C1W C2W -136.5(4) . . . . ?
Au2 P2 C1W C2W -8.7(4) . . . . ?
C6W C1W C2W C3W 0.8(8) . . . . ?
P2 C1W C2W C3W -175.4(4) . . . . ?
C1W C2W C3W C4W -0.5(9) . . . . ?
C2W C3W C4W C5W -0.2(9) . . . . ?
C3W C4W C5W C6W 0.5(9) . . . . ?
C4W C5W C6W C1W -0.2(8) . . . . ?
C2W C1W C6W C5W -0.5(8) . . . . ?
P2 C1W C6W C5W 175.7(4) . . . . ?
C1Z P1 C1Y C2Y -60.9(5) . . . . ?
C7 P1 C1Y C2Y 47.8(5) . . . . ?
Au1 P1 C1Y C2Y 178.9(4) . . . . ?
C1Z P1 C1Y C6Y 114.6(4) . . . . ?
C7 P1 C1Y C6Y -136.6(4) . . . . ?
Au1 P1 C1Y C6Y -5.6(4) . . . . ?
C6Y C1Y C2Y C3Y -1.3(8) . . . . ?
P1 C1Y C2Y C3Y 174.3(4) . . . . ?
C1Y C2Y C3Y C4Y 1.0(9) . . . . ?
C2Y C3Y C4Y C5Y 0.0(9) . . . . ?
C3Y C4Y C5Y C6Y -0.7(8) . . . . ?
C4Y C5Y C6Y C1Y 0.4(8) . . . . ?
C2Y C1Y C6Y C5Y 0.6(7) . . . . ?
P1 C1Y C6Y C5Y -175.1(4) . . . . ?
C1Y P1 C1Z C2Z 74.1(5) . . . . ?
C7 P1 C1Z C2Z -37.5(5) . . . . ?
Au1 P1 C1Z C2Z -162.8(4) . . . . ?
C1Y P1 C1Z C6Z -103.6(5) . . . . ?
C7 P1 C1Z C6Z 144.8(5) . . . . ?
Au1 P1 C1Z C6Z 19.5(5) . . . . ?
C6Z C1Z C2Z C3Z 1.0(9) . . . . ?
P1 C1Z C2Z C3Z -176.6(5) . . . . ?
C1Z C2Z C3Z C4Z -1.6(10) . . . . ?
C2Z C3Z C4Z C5Z 0.9(12) . . . . ?
C3Z C4Z C5Z C6Z 0.3(14) . . . . ?
C2Z C1Z C6Z C5Z 0.1(10) . . . . ?
P1 C1Z C6Z C5Z 177.9(6) . . . . ?
C4Z C5Z C6Z C1Z -0.8(13) . . . . ?
Au1 S1 C1 C2 -22.8(7) . . . . ?
Au1 S1 C1 C6 156.4(5) . . . . ?
C6 C1 C2 C3 -1.8(11) . . . . ?
S1 C1 C2 C3 177.3(6) . . . . ?
C1 C2 C3 C4 -2.3(11) . . . . ?
C2 C3 C4 C5 5.3(11) . . . . ?
C3 C4 C5 C6 -3.9(11) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C2 C1 C6 C5 3.1(10) . . . . ?
S1 C1 C6 C5 -176.1(6) . . . . ?

_refine_diff_density_max         2.045
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_Au2(SPhCO2H)2
_database_code_depnum_ccdc_archive 'CCDC 2106773'
loop_
_audit_author_name
_audit_author_address
'Tan Geok Kheng'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H40 Au2 Cl2 O4 P2 S2'
_chemical_formula_weight         1331.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3721(11)
_cell_length_b                   17.8193(12)
_cell_length_c                   17.4639(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.385(3)
_cell_angle_gamma                90
_cell_volume                     4782.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9537
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.69

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    6.441
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.497
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_T_max  0.7405
_exptl_absorpt_process_details   'Sadabs,(Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96863
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9772
_reflns_number_gt                8132
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_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)+(0.0368P)²+45.7552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9772
_refine_ls_number_parameters     640
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.100
_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 0.28869(2) 0.28085(2) 0.58666(2) 0.02533(8) Uani 1 1 d . . . . .
Au2 Au 0.26892(2) 0.24922(2) 0.16011(2) 0.02905(9) Uani 1 1 d . . . . .
P1 P 0.21689(11) 0.37899(10) 0.53337(10) 0.0196(4) Uani 1 1 d . . . . .
P2 P 0.35402(12) 0.34850(11) 0.19312(10) 0.0246(4) Uani 1 1 d . . . . .
S1 S 0.34936(14) 0.17207(12) 0.63495(12) 0.0363(5) Uani 1 1 d . . . . .
S2 S 0.19308(15) 0.13993(12) 0.13539(12) 0.0394(5) Uani 1 1 d . . . . .
O1 O 0.6806(4) 0.0899(4) 0.4080(4) 0.0477(16) Uani 1 1 d . . . . .
H1X H 0.719(6) 0.101(6) 0.371(6) 0.05(3) Uiso 1 1 d . . . . .
O2 O 0.7175(4) 0.2085(3) 0.4359(3) 0.0403(14) Uani 1 1 d . . . . .
O3 O -0.1537(4) 0.2179(3) 0.3467(4) 0.0413(14) Uani 1 1 d . . . . .
H3X H -0.191(7) 0.213(6) 0.381(6) 0.05(3) Uiso 1 1 d . . . . .
O4 O -0.1867(4) 0.0997(3) 0.3159(3) 0.0412(14) Uani 1 1 d . . . . .
C1 C 0.4465(5) 0.1671(5) 0.5837(4) 0.0315(17) Uani 1 1 d . . . . .
C2 C 0.4944(5) 0.2306(5) 0.5645(5) 0.0328(18) Uani 1 1 d . . . . .
H2 H 0.476877 0.278468 0.582411 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5666(5) 0.2247(5) 0.5199(5) 0.0391(19) Uani 1 1 d . . . . .
H3 H 0.597137 0.268724 0.505860 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5950(5) 0.1557(5) 0.4954(5) 0.0358(18) Uani 1 1 d . . . . .
C5 C 0.5514(6) 0.0923(5) 0.5187(5) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.572216 0.044198 0.504613 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4782(6) 0.0979(5) 0.5621(5) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.449053 0.053568 0.577468 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6685(5) 0.1536(5) 0.4439(5) 0.0374(19) Uani 1 1 d . . . . .
C8 C 0.0972(5) 0.1489(4) 0.1869(4) 0.0302(17) Uani 1 1 d . . . . .
C9 C 0.0761(6) 0.2111(5) 0.2322(5) 0.0382(19) Uani 1 1 d . . . . .
H9 H 0.115593 0.252016 0.235978 0.046 Uiso 1 1 calc R U . . .
C10 C -0.0001(5) 0.2140(4) 0.2711(4) 0.0312(17) Uani 1 1 d . . . . .
H10 H -0.013068 0.256831 0.301083 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0589(5) 0.1543(4) 0.2669(4) 0.0294(16) Uani 1 1 d . . . . .
C12 C -0.0390(5) 0.0924(5) 0.2218(4) 0.0343(18) Uani 1 1 d . . . . .
H12 H -0.078158 0.051237 0.218604 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0372(6) 0.0906(4) 0.1817(4) 0.0355(19) Uani 1 1 d . . . . .
H13 H 0.048870 0.048696 0.149897 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1371(5) 0.1541(5) 0.3117(4) 0.0327(18) Uani 1 1 d . . . . .
C15 C 0.2548(4) 0.3992(4) 0.4364(4) 0.0189(13) Uani 1 1 d . . . . .
C16 C 0.3459(4) 0.3991(4) 0.4265(4) 0.0196(14) Uani 1 1 d . . . . .
C17 C 0.4065(5) 0.4052(4) 0.4894(4) 0.0240(15) Uani 1 1 d . . . . .
H17 H 0.385032 0.406786 0.539927 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4941(5) 0.4089(4) 0.4794(4) 0.0269(16) Uani 1 1 d . . . . .
H18 H 0.532561 0.412244 0.522672 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5277(5) 0.4076(4) 0.4053(4) 0.0268(16) Uani 1 1 d . . . . .
H19 H 0.588667 0.411564 0.398378 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4723(4) 0.4008(4) 0.3430(4) 0.0228(15) Uani 1 1 d . . . . .
H20 H 0.495937 0.399960 0.293228 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3805(4) 0.3948(4) 0.3504(4) 0.0184(13) Uani 1 1 d . . . . .
C22 C 0.3220(4) 0.3853(4) 0.2872(4) 0.0211(14) Uani 1 1 d . . . . .
C23 C 0.2322(4) 0.3991(4) 0.2963(4) 0.0196(14) Uani 1 1 d . . . . .
C24 C 0.1717(5) 0.4041(4) 0.2329(4) 0.0251(15) Uani 1 1 d . . . . .
H24 H 0.191679 0.395674 0.182574 0.030 Uiso 1 1 calc R U . . .
C25 C 0.0859(5) 0.4206(4) 0.2430(4) 0.0290(16) Uani 1 1 d . . . . .
H25 H 0.046919 0.421927 0.200039 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0551(5) 0.4354(5) 0.3163(4) 0.0315(17) Uani 1 1 d . . . . .
H26 H -0.003985 0.449466 0.322492 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1093(4) 0.4299(4) 0.3783(4) 0.0244(15) Uani 1 1 d . . . . .
H27 H 0.087186 0.440180 0.427493 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1985(4) 0.4091(4) 0.3724(4) 0.0184(13) Uani 1 1 d . . . . .
C1A C 0.2191(4) 0.4670(4) 0.5849(4) 0.0222(14) Uani 1 1 d . . . . .
C2A C 0.2136(5) 0.4653(4) 0.6647(4) 0.0327(18) Uani 1 1 d . . . . .
H2A H 0.211733 0.418611 0.690833 0.039 Uiso 1 1 calc R U . . .
C3A C 0.2109(6) 0.5321(5) 0.7056(4) 0.0368(19) Uani 1 1 d . . . . .
H3A H 0.205124 0.530866 0.759659 0.044 Uiso 1 1 calc R U . . .
C4A C 0.2165(5) 0.5995(5) 0.6687(5) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.214760 0.645040 0.696804 0.046 Uiso 1 1 calc R U . . .
C5A C 0.2248(5) 0.6007(4) 0.5894(5) 0.0335(18) Uani 1 1 d . . . . .
H5A H 0.229529 0.647492 0.563764 0.040 Uiso 1 1 calc R U . . .
C6A C 0.2262(5) 0.5353(4) 0.5479(4) 0.0276(16) Uani 1 1 d . . . . .
H6A H 0.232076 0.536925 0.493926 0.033 Uiso 1 1 calc R U . . .
C1B C 0.1037(4) 0.3493(4) 0.5279(4) 0.0221(14) Uani 1 1 d . . . . .
C2B C 0.0376(5) 0.3871(4) 0.5653(4) 0.0292(16) Uani 1 1 d . . . . .
H2B H 0.050793 0.431488 0.593415 0.035 Uiso 1 1 calc R U . . .
C3B C -0.0467(5) 0.3607(5) 0.5616(5) 0.0350(19) Uani 1 1 d . . . . .
H3B H -0.091480 0.387106 0.586801 0.042 Uiso 1 1 calc R U . . .
C4B C -0.0662(5) 0.2958(5) 0.5214(4) 0.0330(18) Uani 1 1 d . . . . .
H4B H -0.124442 0.277935 0.518752 0.040 Uiso 1 1 calc R U . . .
C5B C -0.0015(5) 0.2571(4) 0.4852(4) 0.0318(17) Uani 1 1 d . . . . .
H5B H -0.014942 0.212485 0.457547 0.038 Uiso 1 1 calc R U . . .
C6B C 0.0835(5) 0.2834(4) 0.4894(4) 0.0293(16) Uani 1 1 d . . . . .
H6B H 0.128341 0.255933 0.465551 0.035 Uiso 1 1 calc R U . . .
C1C C 0.4640(5) 0.3119(5) 0.2010(5) 0.0394(8) Uani 0.805(13) 1 d D U P A 1
C2C C 0.4719(7) 0.2452(7) 0.2452(7) 0.0397(9) Uani 0.805(13) 1 d D U P A 1
H2C H 0.421880 0.222052 0.265631 0.048 Uiso 0.805(13) 1 calc R U P A 1
C3C C 0.5563(7) 0.2134(7) 0.2584(6) 0.0399(10) Uani 0.805(13) 1 d D U P A 1
H3C H 0.563892 0.170661 0.290338 0.048 Uiso 0.805(13) 1 calc R U P A 1
C4C C 0.6262(7) 0.2461(8) 0.2239(6) 0.0400(10) Uani 0.805(13) 1 d D U P A 1
H4C H 0.681820 0.223111 0.229150 0.048 Uiso 0.805(13) 1 calc R U P A 1
C5C C 0.6177(6) 0.3121(8) 0.1811(6) 0.0398(10) Uani 0.805(13) 1 d D U P A 1
H5C H 0.667587 0.335860 0.160969 0.048 Uiso 0.805(13) 1 calc R U P A 1
C6C C 0.5356(6) 0.3426(7) 0.1686(7) 0.0396(9) Uani 0.805(13) 1 d D U P A 1
H6C H 0.529065 0.385630 0.136850 0.047 Uiso 0.805(13) 1 calc R U P A 1
C1E C 0.4640(5) 0.3119(5) 0.2010(5) 0.0394(8) Uani 0.195(13) 1 d D U P A 2
C2E C 0.498(2) 0.2470(18) 0.239(3) 0.0397(9) Uani 0.195(13) 1 d D U P A 2
H2E H 0.460019 0.210667 0.259306 0.048 Uiso 0.195(13) 1 calc R U P A 2
C3E C 0.590(2) 0.237(2) 0.245(3) 0.0398(10) Uani 0.195(13) 1 d D U P A 2
H3E H 0.613499 0.194079 0.270021 0.048 Uiso 0.195(13) 1 calc R U P A 2
C4E C 0.6456(19) 0.288(3) 0.215(2) 0.0398(11) Uani 0.195(13) 1 d D U P A 2
H4E H 0.706609 0.281972 0.221885 0.048 Uiso 0.195(13) 1 calc R U P A 2
C5E C 0.6137(17) 0.351(3) 0.174(2) 0.0397(10) Uani 0.195(13) 1 d D U P A 2
H5E H 0.652006 0.385226 0.150277 0.048 Uiso 0.195(13) 1 calc R U P A 2
C6E C 0.5236(16) 0.360(2) 0.169(3) 0.0395(10) Uani 0.195(13) 1 d D U P A 2
H6E H 0.501626 0.402202 0.141037 0.047 Uiso 0.195(13) 1 calc R U P A 2
C1D C 0.3599(4) 0.4285(4) 0.1296(4) 0.0241(15) Uani 1 1 d . . . . .
C2D C 0.3567(5) 0.4163(5) 0.0503(4) 0.0363(19) Uani 1 1 d . . . . .
H2D H 0.347137 0.367285 0.030374 0.044 Uiso 1 1 calc R U . . .
C3D C 0.3676(6) 0.4769(5) 0.0009(5) 0.045(2) Uani 1 1 d . . . . .
H3D H 0.366449 0.469050 -0.052925 0.054 Uiso 1 1 calc R U . . .
C4D C 0.3800(6) 0.5479(6) 0.0296(5) 0.046(2) Uani 1 1 d . . . . .
H4D H 0.387534 0.588950 -0.004272 0.055 Uiso 1 1 calc R U . . .
C5D C 0.3815(6) 0.5597(5) 0.1085(5) 0.043(2) Uani 1 1 d . . . . .
H5D H 0.389530 0.608837 0.128611 0.052 Uiso 1 1 calc R U . . .
C6D C 0.3713(5) 0.4996(5) 0.1571(4) 0.0341(18) Uani 1 1 d . . . . .
H6D H 0.372252 0.507824 0.210870 0.041 Uiso 1 1 calc R U . . .
C1S C 0.3412(7) 0.1529(6) 0.4144(6) 0.062(3) Uani 1 1 d . . . . .
H1SA H 0.313963 0.133416 0.461198 0.075 Uiso 1 1 calc R U . . .
H1SB H 0.394143 0.181040 0.430280 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26953(18) 0.21285(14) 0.36762(14) 0.0541(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3708(2) 0.07717(17) 0.35631(18) 0.0751(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2566(18) . ?
Au1 S1 2.302(2) . ?
Au2 P2 2.266(2) . ?
Au2 S2 2.305(2) . ?
P1 C1A 1.808(7) . ?
P1 C1B 1.820(7) . ?
P1 C15 1.840(7) . ?
P2 C1D 1.809(8) . ?
P2 C1E 1.815(8) . ?
P2 C1C 1.815(8) . ?
P2 C22 1.846(7) . ?
S1 C1 1.761(8) . ?
S2 C8 1.752(8) . ?
O1 C7 1.312(10) . ?
O1 H1X 0.91(10) . ?
O2 C7 1.245(10) . ?
O3 C14 1.319(10) . ?
O3 H3X 0.84(10) . ?
O4 C14 1.236(10) . ?
C1 C6 1.382(12) . ?
C1 C2 1.394(11) . ?
C2 C3 1.375(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(12) . ?
C4 C7 1.461(12) . ?
C5 C6 1.375(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C13 1.391(11) . ?
C8 C9 1.404(11) . ?
C9 C10 1.369(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(11) . ?
C11 C14 1.451(11) . ?
C12 C13 1.379(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C28 1.408(9) . ?
C15 C16 1.416(9) . ?
C16 C17 1.426(9) . ?
C16 C21 1.446(9) . ?
C17 C18 1.365(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.424(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(9) . ?
C22 C23 1.415(9) . ?
C23 C24 1.430(9) . ?
C23 C28 1.449(9) . ?
C24 C25 1.367(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.355(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.426(9) . ?
C27 H27 0.9500 . ?
C1A C6A 1.383(10) . ?
C1A C2A 1.398(10) . ?
C2A C3A 1.389(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.367(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.373(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.384(11) . ?
C1B C2B 1.394(10) . ?
C2B C3B 1.380(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.378(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(11) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.364(13) . ?
C1C C2C 1.420(14) . ?
C2C C3C 1.429(13) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.374(17) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.398(18) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.387(13) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1E C6E 1.39(2) . ?
C1E C2E 1.42(2) . ?
C2E C3E 1.43(2) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.36(2) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.40(3) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.40(2) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1D C6D 1.365(11) . ?
C1D C2D 1.402(10) . ?
C2D C3D 1.395(12) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.372(13) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.393(12) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.378(12) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1S Cl1 1.727(12) . ?
C1S Cl2 1.754(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 173.34(7) . . ?
P2 Au2 S2 173.33(8) . . ?
C1A P1 C1B 106.5(3) . . ?
C1A P1 C15 106.6(3) . . ?
C1B P1 C15 109.4(3) . . ?
C1A P1 Au1 117.6(2) . . ?
C1B P1 Au1 104.7(2) . . ?
C15 P1 Au1 111.6(2) . . ?
C1D P2 C1E 105.6(4) . . ?
C1D P2 C1C 105.6(4) . . ?
C1D P2 C22 106.5(3) . . ?
C1E P2 C22 109.2(3) . . ?
C1C P2 C22 109.2(3) . . ?
C1D P2 Au2 119.7(2) . . ?
C1E P2 Au2 105.7(3) . . ?
C1C P2 Au2 105.7(3) . . ?
C22 P2 Au2 109.8(2) . . ?
C1 S1 Au1 101.3(3) . . ?
C8 S2 Au2 104.7(3) . . ?
C7 O1 H1X 105(6) . . ?
C14 O3 H3X 112(7) . . ?
C6 C1 C2 117.8(8) . . ?
C6 C1 S1 119.5(6) . . ?
C2 C1 S1 122.7(6) . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C7 118.1(8) . . ?
C5 C4 C7 123.3(8) . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.9(8) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O2 C7 O1 122.2(8) . . ?
O2 C7 C4 121.8(8) . . ?
O1 C7 C4 115.9(8) . . ?
C13 C8 C9 117.7(7) . . ?
C13 C8 S2 117.6(6) . . ?
C9 C8 S2 124.7(6) . . ?
C10 C9 C8 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 C14 119.9(7) . . ?
C10 C11 C14 121.2(7) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 121.3(8) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
O4 C14 O3 121.5(8) . . ?
O4 C14 C11 123.7(8) . . ?
O3 C14 C11 114.8(7) . . ?
C28 C15 C16 119.6(6) . . ?
C28 C15 P1 123.6(5) . . ?
C16 C15 P1 116.6(5) . . ?
C15 C16 C17 122.4(6) . . ?
C15 C16 C21 120.0(6) . . ?
C17 C16 C21 117.7(6) . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 122.2(6) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 123.4(6) . . ?
C22 C21 C16 118.8(6) . . ?
C20 C21 C16 117.8(6) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 P2 116.3(5) . . ?
C21 C22 P2 123.8(5) . . ?
C22 C23 C24 122.8(6) . . ?
C22 C23 C28 119.7(6) . . ?
C24 C23 C28 117.5(6) . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 122.4(7) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C15 C28 C27 123.3(6) . . ?
C15 C28 C23 119.1(6) . . ?
C27 C28 C23 117.6(6) . . ?
C6A C1A C2A 119.5(7) . . ?
C6A C1A P1 122.1(5) . . ?
C2A C1A P1 118.5(6) . . ?
C3A C2A C1A 119.9(7) . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C4A C3A C2A 120.4(7) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 119.4(7) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 120.9(7) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C1A 119.8(7) . . ?
C5A C6A H6A 120.1 . . ?
C1A C6A H6A 120.1 . . ?
C6B C1B C2B 118.7(7) . . ?
C6B C1B P1 118.3(5) . . ?
C2B C1B P1 122.8(6) . . ?
C3B C2B C1B 120.5(7) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 120.1(7) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.2(7) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 119.7(8) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C1B C6B C5B 120.8(7) . . ?
C1B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6C C1C C2C 120.1(8) . . ?
C6C C1C P2 125.7(8) . . ?
C2C C1C P2 114.2(7) . . ?
C1C C2C C3C 119.0(10) . . ?
C1C C2C H2C 120.5 . . ?
C3C C2C H2C 120.5 . . ?
C4C C3C C2C 118.6(11) . . ?
C4C C3C H3C 120.7 . . ?
C2C C3C H3C 120.7 . . ?
C3C C4C C5C 121.8(9) . . ?
C3C C4C H4C 119.1 . . ?
C5C C4C H4C 119.1 . . ?
C6C C5C C4C 119.1(11) . . ?
C6C C5C H5C 120.4 . . ?
C4C C5C H5C 120.4 . . ?
C1C C6C C5C 121.2(11) . . ?
C1C C6C H6C 119.4 . . ?
C5C C6C H6C 119.4 . . ?
C6E C1E C2E 116.9(17) . . ?
C6E C1E P2 111.7(14) . . ?
C2E C1E P2 131.2(15) . . ?
C1E C2E C3E 119(2) . . ?
C1E C2E H2E 120.4 . . ?
C3E C2E H2E 120.4 . . ?
C4E C3E C2E 121(2) . . ?
C4E C3E H3E 119.5 . . ?
C2E C3E H3E 119.5 . . ?
C3E C4E C5E 121(2) . . ?
C3E C4E H4E 119.5 . . ?
C5E C4E H4E 119.5 . . ?
C6E C5E C4E 117(2) . . ?
C6E C5E H5E 121.3 . . ?
C4E C5E H5E 121.3 . . ?
C1E C6E C5E 124(2) . . ?
C1E C6E H6E 117.8 . . ?
C5E C6E H6E 117.8 . . ?
C6D C1D C2D 119.5(7) . . ?
C6D C1D P2 121.6(5) . . ?
C2D C1D P2 118.9(6) . . ?
C3D C2D C1D 119.3(8) . . ?
C3D C2D H2D 120.4 . . ?
C1D C2D H2D 120.4 . . ?
C4D C3D C2D 120.4(8) . . ?
C4D C3D H3D 119.8 . . ?
C2D C3D H3D 119.8 . . ?
C3D C4D C5D 120.0(8) . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C6D C5D C4D 119.5(8) . . ?
C6D C5D H5D 120.3 . . ?
C4D C5D H5D 120.3 . . ?
C1D C6D C5D 121.4(7) . . ?
C1D C6D H6D 119.3 . . ?
C5D C6D H6D 119.3 . . ?
Cl1 C1S Cl2 112.0(6) . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

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 S1 C1 C6 -144.8(6) . . . . ?
Au1 S1 C1 C2 36.2(7) . . . . ?
C6 C1 C2 C3 5.5(12) . . . . ?
S1 C1 C2 C3 -175.5(6) . . . . ?
C1 C2 C3 C4 -2.3(13) . . . . ?
C2 C3 C4 C5 -2.2(13) . . . . ?
C2 C3 C4 C7 175.8(8) . . . . ?
C3 C4 C5 C6 3.5(13) . . . . ?
C7 C4 C5 C6 -174.5(8) . . . . ?
C4 C5 C6 C1 -0.1(14) . . . . ?
C2 C1 C6 C5 -4.3(13) . . . . ?
S1 C1 C6 C5 176.7(7) . . . . ?
C3 C4 C7 O2 16.8(13) . . . . ?
C5 C4 C7 O2 -165.2(8) . . . . ?
C3 C4 C7 O1 -164.6(8) . . . . ?
C5 C4 C7 O1 13.4(13) . . . . ?
Au2 S2 C8 C13 179.0(5) . . . . ?
Au2 S2 C8 C9 0.0(8) . . . . ?
C13 C8 C9 C10 1.1(12) . . . . ?
S2 C8 C9 C10 -179.8(6) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
C9 C10 C11 C14 175.8(7) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C14 C11 C12 C13 -177.0(7) . . . . ?
C11 C12 C13 C8 2.0(12) . . . . ?
C9 C8 C13 C12 -2.4(12) . . . . ?
S2 C8 C13 C12 178.6(6) . . . . ?
C12 C11 C14 O4 4.0(12) . . . . ?
C10 C11 C14 O4 -172.6(7) . . . . ?
C12 C11 C14 O3 -174.2(7) . . . . ?
C10 C11 C14 O3 9.3(11) . . . . ?
C1A P1 C15 C28 -99.5(6) . . . . ?
C1B P1 C15 C28 15.3(7) . . . . ?
Au1 P1 C15 C28 130.8(5) . . . . ?
C1A P1 C15 C16 85.1(6) . . . . ?
C1B P1 C15 C16 -160.1(5) . . . . ?
Au1 P1 C15 C16 -44.6(6) . . . . ?
C28 C15 C16 C17 166.5(6) . . . . ?
P1 C15 C16 C17 -17.9(9) . . . . ?
C28 C15 C16 C21 -11.8(10) . . . . ?
P1 C15 C16 C21 163.8(5) . . . . ?
C15 C16 C17 C18 -176.7(7) . . . . ?
C21 C16 C17 C18 1.6(11) . . . . ?
C16 C17 C18 C19 0.8(12) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C19 C20 C21 C22 -178.0(7) . . . . ?
C19 C20 C21 C16 2.4(10) . . . . ?
C15 C16 C21 C22 -4.4(10) . . . . ?
C17 C16 C21 C22 177.3(6) . . . . ?
C15 C16 C21 C20 175.2(6) . . . . ?
C17 C16 C21 C20 -3.1(9) . . . . ?
C20 C21 C22 C23 -163.7(7) . . . . ?
C16 C21 C22 C23 15.8(10) . . . . ?
C20 C21 C22 P2 21.2(10) . . . . ?
C16 C21 C22 P2 -159.2(5) . . . . ?
C1D P2 C22 C23 81.3(6) . . . . ?
C1E P2 C22 C23 -165.1(6) . . . . ?
C1C P2 C22 C23 -165.1(6) . . . . ?
Au2 P2 C22 C23 -49.7(6) . . . . ?
C1D P2 C22 C21 -103.5(6) . . . . ?
C1E P2 C22 C21 10.1(7) . . . . ?
C1C P2 C22 C21 10.1(7) . . . . ?
Au2 P2 C22 C21 125.5(5) . . . . ?
C21 C22 C23 C24 168.4(7) . . . . ?
P2 C22 C23 C24 -16.2(9) . . . . ?
C21 C22 C23 C28 -11.3(10) . . . . ?
P2 C22 C23 C28 164.1(5) . . . . ?
C22 C23 C24 C25 -177.2(7) . . . . ?
C28 C23 C24 C25 2.6(10) . . . . ?
C23 C24 C25 C26 1.9(12) . . . . ?
C24 C25 C26 C27 -3.3(12) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C16 C15 C28 C27 -162.7(7) . . . . ?
P1 C15 C28 C27 22.1(9) . . . . ?
C16 C15 C28 C23 16.3(9) . . . . ?
P1 C15 C28 C23 -159.0(5) . . . . ?
C26 C27 C28 C15 -176.6(7) . . . . ?
C26 C27 C28 C23 4.5(11) . . . . ?
C22 C23 C28 C15 -4.8(10) . . . . ?
C24 C23 C28 C15 175.4(6) . . . . ?
C22 C23 C28 C27 174.2(6) . . . . ?
C24 C23 C28 C27 -5.6(9) . . . . ?
C1B P1 C1A C6A -101.8(6) . . . . ?
C15 P1 C1A C6A 15.0(7) . . . . ?
Au1 P1 C1A C6A 141.1(5) . . . . ?
C1B P1 C1A C2A 78.3(6) . . . . ?
C15 P1 C1A C2A -164.9(6) . . . . ?
Au1 P1 C1A C2A -38.7(7) . . . . ?
C6A C1A C2A C3A 3.3(12) . . . . ?
P1 C1A C2A C3A -176.9(6) . . . . ?
C1A C2A C3A C4A -2.2(13) . . . . ?
C2A C3A C4A C5A 0.1(13) . . . . ?
C3A C4A C5A C6A 0.9(13) . . . . ?
C4A C5A C6A C1A 0.2(12) . . . . ?
C2A C1A C6A C5A -2.3(11) . . . . ?
P1 C1A C6A C5A 177.9(6) . . . . ?
C1A P1 C1B C6B 178.7(5) . . . . ?
C15 P1 C1B C6B 63.8(6) . . . . ?
Au1 P1 C1B C6B -56.0(6) . . . . ?
C1A P1 C1B C2B -5.9(7) . . . . ?
C15 P1 C1B C2B -120.8(6) . . . . ?
Au1 P1 C1B C2B 119.4(6) . . . . ?
C6B C1B C2B C3B -2.2(11) . . . . ?
P1 C1B C2B C3B -177.6(6) . . . . ?
C1B C2B C3B C4B 0.6(11) . . . . ?
C2B C3B C4B C5B 0.4(12) . . . . ?
C3B C4B C5B C6B 0.1(11) . . . . ?
C2B C1B C6B C5B 2.7(11) . . . . ?
P1 C1B C6B C5B 178.3(6) . . . . ?
C4B C5B C6B C1B -1.6(11) . . . . ?
C1D P2 C1C C6C 3.5(10) . . . . ?
C22 P2 C1C C6C -110.6(9) . . . . ?
Au2 P2 C1C C6C 131.3(9) . . . . ?
C1D P2 C1C C2C -176.1(7) . . . . ?
C22 P2 C1C C2C 69.7(8) . . . . ?
Au2 P2 C1C C2C -48.3(8) . . . . ?
C6C C1C C2C C3C 3.4(16) . . . . ?
P2 C1C C2C C3C -177.0(8) . . . . ?
C1C C2C C3C C4C -4.0(16) . . . . ?
C2C C3C C4C C5C 4.7(16) . . . . ?
C3C C4C C5C C6C -4.8(16) . . . . ?
C2C C1C C6C C5C -3.5(17) . . . . ?
P2 C1C C6C C5C 176.9(8) . . . . ?
C4C C5C C6C C1C 4.1(17) . . . . ?
C1D P2 C1E C6E 10(2) . . . . ?
C22 P2 C1E C6E -104(2) . . . . ?
Au2 P2 C1E C6E 138(2) . . . . ?
C1D P2 C1E C2E -175(3) . . . . ?
C22 P2 C1E C2E 71(3) . . . . ?
Au2 P2 C1E C2E -47(3) . . . . ?
C6E C1E C2E C3E 4(6) . . . . ?
P2 C1E C2E C3E -171(3) . . . . ?
C1E C2E C3E C4E 0(7) . . . . ?
C2E C3E C4E C5E -3(7) . . . . ?
C3E C4E C5E C6E 4(7) . . . . ?
C2E C1E C6E C5E -3(6) . . . . ?
P2 C1E C6E C5E 173(4) . . . . ?
C4E C5E C6E C1E 0(7) . . . . ?
C1E P2 C1D C6D -93.8(7) . . . . ?
C1C P2 C1D C6D -93.8(7) . . . . ?
C22 P2 C1D C6D 22.2(7) . . . . ?
Au2 P2 C1D C6D 147.4(6) . . . . ?
C1E P2 C1D C2D 83.2(7) . . . . ?
C1C P2 C1D C2D 83.2(7) . . . . ?
C22 P2 C1D C2D -160.8(6) . . . . ?
Au2 P2 C1D C2D -35.6(7) . . . . ?
C6D C1D C2D C3D 1.8(12) . . . . ?
P2 C1D C2D C3D -175.3(7) . . . . ?
C1D C2D C3D C4D -1.0(14) . . . . ?
C2D C3D C4D C5D -0.1(15) . . . . ?
C3D C4D C5D C6D 0.6(15) . . . . ?
C2D C1D C6D C5D -1.3(12) . . . . ?
P2 C1D C6D C5D 175.7(7) . . . . ?
C4D C5D C6D C1D 0.1(14) . . . . ?

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
_geom_hbond_publ_flag
O1 H1X O4 0.91(10) 1.76(10) 2.634(9) 161(9) 1_655 yes
O3 H3X O2 0.84(10) 1.73(11) 2.554(9) 168(11) 1_455 yes

_refine_diff_density_max         3.163
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.169

# start Validation Reply Form
_vrf_PLAT971_G325                
;
PROBLEM: Check Calcd Resid. Dens. 0.85A From Au1 3.02 eA-3
RESPONSE: The residue is caused by adsorption corrections 
          problem of Au.
;
# end Validation Reply Form



