# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_SY70428_20170510
_database_code_depnum_ccdc_archive 'CCDC 1897712'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C84 H68 Au Br1.74 Cl0.26 O4 P3 S4'
_chemical_formula_moiety         'C84 H68 Au Br1.74 Cl0.26 O4 P3 S4'
_chemical_formula_weight         1707.84
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.636(3)
_cell_length_b                   14.5547(19)
_cell_length_c                   27.872(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.464(2)
_cell_angle_gamma                90.0000
_cell_volume                     7553.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13100
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3429.28
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_T_max  0.537

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            56560
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17275
_reflns_number_gt                11084
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1224
_refine_ls_number_restraints     792
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17275
_refine_ls_number_parameters     887
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0545P)²+6.0439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.74153(2) -0.00757(2) 0.25225(2) 0.05983(9) Uani 1 1 d . . . . .
Br1 Br 0.86704(4) 0.36832(4) 0.00731(2) 0.07124(18) Uani 0.8702 1 d . . P . .
Br2 Br 0.63028(4) 0.87847(5) -0.00459(3) 0.0794(2) Uani 0.8702 1 d . . P . .
Cl1 Cl 0.86704(4) 0.36832(4) 0.00731(2) 0.07124(18) Uani 0.1298 1 d . . P . .
Cl2 Cl 0.63028(4) 0.87847(5) -0.00459(3) 0.0794(2) Uani 0.1298 1 d . . P . .
S1 S 0.84628(8) -0.09336(10) 0.25727(5) 0.0658(4) Uani 1 1 d . . . . .
S2 S 0.77296(9) 0.06244(11) 0.32394(6) 0.0774(5) Uani 1 1 d . . . . .
S3 S 0.71011(9) -0.07900(12) 0.18077(6) 0.0735(4) Uani 1 1 d . . . . .
S4 S 0.63688(8) 0.07812(11) 0.24703(6) 0.0717(4) Uani 1 1 d . . . . .
P1 P 0.99400(8) 0.55121(10) 0.38839(6) 0.0621(4) Uani 1 1 d . . . . .
P2 P 0.68367(8) 0.42029(10) 0.29394(6) 0.0649(4) Uani 1 1 d . . . . .
P3 P 0.65330(9) 0.54558(11) 0.05935(6) 0.0715(4) Uani 1 1 d . . . . .
O1 O 1.0402(2) -0.1256(3) 0.39072(15) 0.0826(12) Uani 1 1 d . . . . .
H1 H 1.051125 -0.110264 0.418390 0.099 Uiso 1 1 calc R U . . .
O2 O 0.9720(3) -0.0095(3) 0.45097(17) 0.0865(14) Uani 1 1 d . . . . .
H2A H 0.949870 0.030490 0.464851 0.104 Uiso 1 1 calc R U . . .
O3 O 0.5142(2) -0.0032(3) 0.05217(18) 0.0889(14) Uani 1 1 d . . . . .
H3 H 0.540616 -0.035990 0.036778 0.107 Uiso 1 1 calc R U . . .
O4 O 0.4514(2) 0.1234(3) 0.10981(16) 0.0818(12) Uani 1 1 d . . . . .
H4 H 0.442561 0.112400 0.081311 0.098 Uiso 1 1 calc R U . . .
C1 C 0.8821(3) -0.0637(4) 0.31477(19) 0.0582(13) Uani 1 1 d . . . . .
C2 C 0.9467(3) -0.1033(4) 0.3315(2) 0.0617(14) Uani 1 1 d . . . . .
H2 H 0.970138 -0.144236 0.311835 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9764(3) -0.0834(4) 0.3760(2) 0.0640(14) Uani 1 1 d . . . . .
C4 C 0.9406(3) -0.0239(4) 0.4065(2) 0.0653(15) Uani 1 1 d . . . . .
C5 C 0.8778(3) 0.0161(4) 0.3904(2) 0.0684(16) Uani 1 1 d . . . . .
H5 H 0.854057 0.055794 0.410464 0.082 Uiso 1 1 calc R U . . .
C6 C 0.8486(3) -0.0013(3) 0.3443(2) 0.0591(14) Uani 1 1 d . . . . .
C7 C 0.6341(3) -0.0150(4) 0.1602(2) 0.0623(14) Uani 1 1 d . . . . .
C8 C 0.6050(3) -0.0345(4) 0.1150(2) 0.0673(15) Uani 1 1 d . . . . .
H8 H 0.626335 -0.079026 0.096383 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5445(3) 0.0110(4) 0.0969(2) 0.0686(16) Uani 1 1 d . . . . .
C10 C 0.5114(3) 0.0761(4) 0.1252(2) 0.0650(15) Uani 1 1 d . . . . .
C11 C 0.5402(3) 0.0944(4) 0.1707(2) 0.0669(15) Uani 1 1 d . . . . .
H11 H 0.517645 0.137220 0.189737 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6021(3) 0.0503(4) 0.1891(2) 0.0595(13) Uani 1 1 d . . . . .
C13 C 0.9699(3) 0.4329(4) 0.3849(2) 0.0657(15) Uani 1 1 d D . . . .
C14 C 0.9761(4) 0.3784(4) 0.4255(3) 0.098(2) Uani 1 1 d D . . . .
H14 H 0.994239 0.403068 0.454300 0.118 Uiso 1 1 calc R U . . .
C15 C 0.9553(5) 0.2869(5) 0.4232(4) 0.117(3) Uani 1 1 d D . . . .
H15 H 0.959264 0.250182 0.450439 0.141 Uiso 1 1 calc R U . . .
C16 C 0.9291(4) 0.2512(5) 0.3808(4) 0.120(3) Uani 1 1 d D . . . .
H16 H 0.915865 0.189615 0.379201 0.144 Uiso 1 1 calc R U . . .
C17 C 0.9221(4) 0.3045(5) 0.3409(3) 0.111(3) Uani 1 1 d D . . . .
H17 H 0.903734 0.279343 0.312303 0.133 Uiso 1 1 calc R U . . .
C18 C 0.9421(3) 0.3957(4) 0.3426(3) 0.0823(19) Uani 1 1 d D . . . .
H18 H 0.936872 0.431971 0.315228 0.099 Uiso 1 1 calc R U . . .
C19 C 0.9891(3) 0.5978(4) 0.3289(2) 0.0610(14) Uani 1 1 d D . . . .
C20 C 1.0447(3) 0.5831(4) 0.2982(2) 0.0741(17) Uani 1 1 d D . . . .
H20 H 1.087131 0.555479 0.309528 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0368(4) 0.6099(4) 0.2505(2) 0.0852(19) Uani 1 1 d D . . . .
H21 H 1.073762 0.600286 0.229697 0.102 Uiso 1 1 calc R U . . .
C22 C 0.9744(4) 0.6504(5) 0.2342(3) 0.091(2) Uani 1 1 d D . . . .
H22 H 0.969085 0.667611 0.202125 0.109 Uiso 1 1 calc R U . . .
C23 C 0.9195(4) 0.6662(5) 0.2642(3) 0.091(2) Uani 1 1 d D . . . .
H23 H 0.877579 0.694720 0.252746 0.109 Uiso 1 1 calc R U . . .
C24 C 0.9268(3) 0.6396(4) 0.3114(2) 0.0827(19) Uani 1 1 d D . . . .
H24 H 0.889466 0.649906 0.331796 0.099 Uiso 1 1 calc R U . . .
C25 C 0.9305(3) 0.6114(4) 0.4229(2) 0.0737(17) Uani 1 1 d D . . . .
C26 C 0.8713(3) 0.5663(5) 0.4404(3) 0.091(2) Uani 1 1 d D . . . .
H26 H 0.866034 0.503222 0.436273 0.109 Uiso 1 1 calc R U . . .
C27 C 0.8205(4) 0.6160(6) 0.4639(3) 0.118(3) Uani 1 1 d D . . . .
H27 H 0.780538 0.586210 0.475392 0.141 Uiso 1 1 calc R U . . .
C28 C 0.8284(4) 0.7084(6) 0.4705(3) 0.123(3) Uani 1 1 d D . . . .
H28 H 0.794143 0.740868 0.486925 0.148 Uiso 1 1 calc R U . . .
C29 C 0.8859(5) 0.7535(5) 0.4533(3) 0.129(3) Uani 1 1 d D . . . .
H29 H 0.890856 0.816446 0.457987 0.154 Uiso 1 1 calc R U . . .
C30 C 0.9370(4) 0.7055(4) 0.4287(3) 0.099(2) Uani 1 1 d D . . . .
H30 H 0.975526 0.736548 0.416107 0.119 Uiso 1 1 calc R U . . .
C31 C 1.0838(3) 0.5563(4) 0.41398(19) 0.0620(14) Uani 1 1 d D . . . .
C32 C 1.1065(4) 0.6280(4) 0.4429(3) 0.091(2) Uani 1 1 d D . . . .
H32 H 1.075175 0.675789 0.449201 0.110 Uiso 1 1 calc R U . . .
C33 C 1.1757(4) 0.6293(5) 0.4626(3) 0.110(3) Uani 1 1 d D . . . .
H33 H 1.190688 0.677291 0.482610 0.133 Uiso 1 1 calc R U . . .
C34 C 1.2223(4) 0.5597(5) 0.4526(3) 0.095(2) Uani 1 1 d D . . . .
H34 H 1.269423 0.561904 0.464862 0.113 Uiso 1 1 calc R U . . .
C35 C 1.2000(4) 0.4873(5) 0.4249(3) 0.093(2) Uani 1 1 d D . . . .
H35 H 1.230955 0.438682 0.419411 0.112 Uiso 1 1 calc R U . . .
C36 C 1.1314(3) 0.4870(5) 0.4051(3) 0.086(2) Uani 1 1 d D . . . .
H36 H 1.116702 0.438619 0.385265 0.103 Uiso 1 1 calc R U . . .
C37 C 0.7550(3) 0.3780(4) 0.2594(2) 0.0644(15) Uani 1 1 d D . . . .
C38 C 0.8059(3) 0.4367(4) 0.2411(2) 0.085(2) Uani 1 1 d D . . . .
H38 H 0.805312 0.498815 0.248985 0.102 Uiso 1 1 calc R U . . .
C39 C 0.8573(3) 0.4036(5) 0.2114(3) 0.098(2) Uani 1 1 d D . . . .
H39 H 0.891432 0.443289 0.199546 0.117 Uiso 1 1 calc R U . . .
C40 C 0.8582(4) 0.3122(5) 0.1993(3) 0.100(2) Uani 1 1 d D . . . .
H40 H 0.892493 0.290204 0.178880 0.120 Uiso 1 1 calc R U . . .
C41 C 0.8082(3) 0.2526(5) 0.2174(2) 0.0819(18) Uani 1 1 d D . . . .
H41 H 0.809358 0.190507 0.209680 0.098 Uiso 1 1 calc R U . . .
C42 C 0.7568(3) 0.2854(4) 0.2468(2) 0.0738(17) Uani 1 1 d D . . . .
H42 H 0.722815 0.245293 0.258525 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6015(3) 0.3879(4) 0.2634(2) 0.0643(15) Uani 1 1 d D . . . .
C44 C 0.5998(3) 0.3620(5) 0.2154(2) 0.0819(19) Uani 1 1 d D . . . .
H44 H 0.642136 0.361215 0.198907 0.098 Uiso 1 1 calc R U . . .
C45 C 0.5358(4) 0.3375(5) 0.1916(2) 0.0865(19) Uani 1 1 d D . . . .
H45 H 0.535552 0.320750 0.159413 0.104 Uiso 1 1 calc R U . . .
C46 C 0.4734(3) 0.3376(4) 0.2152(2) 0.0830(18) Uani 1 1 d D . . . .
H46 H 0.430527 0.320961 0.199163 0.100 Uiso 1 1 calc R U . . .
C47 C 0.4738(3) 0.3624(5) 0.2625(3) 0.087(2) Uani 1 1 d D . . . .
H47 H 0.431282 0.362086 0.278821 0.105 Uiso 1 1 calc R U . . .
C48 C 0.5371(3) 0.3878(4) 0.2860(2) 0.0783(18) Uani 1 1 d D . . . .
H48 H 0.536518 0.405417 0.318045 0.094 Uiso 1 1 calc R U . . .
C49 C 0.6898(3) 0.5431(4) 0.2969(3) 0.0790(19) Uani 1 1 d D . . . .
C50 C 0.6640(4) 0.5937(5) 0.2581(3) 0.109(3) Uani 1 1 d D . . . .
H50 H 0.638730 0.565033 0.232809 0.130 Uiso 1 1 calc R U . . .
C51 C 0.6760(6) 0.6870(5) 0.2571(4) 0.145(5) Uani 1 1 d D . . . .
H51 H 0.660329 0.720872 0.230341 0.174 Uiso 1 1 calc R U . . .
C52 C 0.7102(5) 0.7302(6) 0.2947(4) 0.149(5) Uani 1 1 d D . . . .
H52 H 0.716597 0.793541 0.293859 0.179 Uiso 1 1 calc R U . . .
C53 C 0.7355(4) 0.6810(5) 0.3337(4) 0.139(4) Uani 1 1 d D . . . .
H53 H 0.758849 0.710616 0.359539 0.166 Uiso 1 1 calc R U . . .
C54 C 0.7258(3) 0.5873(4) 0.3344(3) 0.102(3) Uani 1 1 d D . . . .
H54 H 0.743877 0.553391 0.360448 0.123 Uiso 1 1 calc R U . . .
C55 C 0.6881(3) 0.3750(3) 0.3538(2) 0.0615(14) Uani 1 1 d D . . . .
C56 C 0.6484(3) 0.4164(4) 0.3893(2) 0.0730(16) Uani 1 1 d D . . . .
H56 H 0.621378 0.468682 0.382088 0.088 Uiso 1 1 calc R U . . .
C57 C 0.6490(4) 0.3806(5) 0.4345(2) 0.087(2) Uani 1 1 d D . . . .
H57 H 0.622134 0.408078 0.457935 0.105 Uiso 1 1 calc R U . . .
C58 C 0.6893(4) 0.3038(5) 0.4454(2) 0.0863(19) Uani 1 1 d D . . . .
H58 H 0.689289 0.279093 0.476130 0.104 Uiso 1 1 calc R U . . .
C59 C 0.7296(4) 0.2632(5) 0.4111(2) 0.088(2) Uani 1 1 d D . . . .
H59 H 0.757415 0.211842 0.418952 0.106 Uiso 1 1 calc R U . . .
C60 C 0.7290(3) 0.2984(4) 0.3654(2) 0.0726(16) Uani 1 1 d D . . . .
H60 H 0.756151 0.270560 0.342198 0.087 Uiso 1 1 calc R U . . .
C61 C 0.6509(3) 0.4255(4) 0.0716(2) 0.0759(18) Uani 1 1 d D . . . .
C62 C 0.7087(4) 0.3793(5) 0.0937(2) 0.095(2) Uani 1 1 d D . . . .
H62 H 0.749876 0.411338 0.103641 0.114 Uiso 1 1 calc R U . . .
C63 C 0.7046(5) 0.2845(5) 0.1007(3) 0.119(3) Uani 1 1 d D . . . .
H63 H 0.743471 0.253154 0.114981 0.143 Uiso 1 1 calc R U . . .
C64 C 0.6440(5) 0.2379(6) 0.0869(3) 0.123(4) Uani 1 1 d D . . . .
H64 H 0.641642 0.174941 0.092371 0.148 Uiso 1 1 calc R U . . .
C65 C 0.5864(5) 0.2816(5) 0.0650(3) 0.115(3) Uani 1 1 d D . . . .
H65 H 0.545778 0.248926 0.054732 0.138 Uiso 1 1 calc R U . . .
C66 C 0.5902(4) 0.3759(5) 0.0586(3) 0.099(2) Uani 1 1 d D . . . .
H66 H 0.550483 0.406591 0.045117 0.119 Uiso 1 1 calc R U . . .
C67 C 0.6470(3) 0.5575(4) -0.0043(2) 0.0738(17) Uani 1 1 d D . . . .
C68 C 0.6561(6) 0.4828(5) -0.0337(3) 0.134(4) Uani 1 1 d D . . . .
H68 H 0.662416 0.424834 -0.020216 0.161 Uiso 1 1 calc R U . . .
C69 C 0.6559(7) 0.4927(6) -0.0827(3) 0.151(5) Uani 1 1 d D . . . .
H69 H 0.662794 0.441588 -0.101941 0.181 Uiso 1 1 calc R U . . .
C70 C 0.6457(5) 0.5767(6) -0.1033(3) 0.120(3) Uani 1 1 d D . . . .
H70 H 0.646898 0.583663 -0.136391 0.144 Uiso 1 1 calc R U . . .
C71 C 0.6340(6) 0.6488(6) -0.0753(3) 0.143(4) Uani 1 1 d D . . . .
H71 H 0.623856 0.705733 -0.089193 0.172 Uiso 1 1 calc R U . . .
C72 C 0.6366(6) 0.6403(5) -0.0264(3) 0.141(4) Uani 1 1 d D . . . .
H72 H 0.631116 0.692485 -0.007604 0.169 Uiso 1 1 calc R U . . .
C73 C 0.5803(3) 0.5997(4) 0.0889(2) 0.0731(17) Uani 1 1 d D . . . .
C74 C 0.5576(5) 0.6867(5) 0.0771(3) 0.136(4) Uani 1 1 d D . . . .
H74 H 0.577924 0.717356 0.051767 0.164 Uiso 1 1 calc R U . . .
C75 C 0.5054(5) 0.7289(6) 0.1023(4) 0.161(5) Uani 1 1 d D . . . .
H75 H 0.490756 0.788272 0.094353 0.194 Uiso 1 1 calc R U . . .
C76 C 0.4750(4) 0.6837(6) 0.1389(3) 0.130(3) Uani 1 1 d D . . . .
H76 H 0.438066 0.711079 0.155114 0.156 Uiso 1 1 calc R U . . .
C77 C 0.4984(5) 0.5993(6) 0.1517(3) 0.125(3) Uani 1 1 d D . . . .
H77 H 0.478839 0.569595 0.177602 0.150 Uiso 1 1 calc R U . . .
C78 C 0.5508(4) 0.5569(5) 0.1266(3) 0.107(3) Uani 1 1 d D . . . .
H78 H 0.566227 0.498396 0.135556 0.128 Uiso 1 1 calc R U . . .
C79 C 0.7354(3) 0.5980(4) 0.0812(2) 0.0750(17) Uani 1 1 d D . . . .
C80 C 0.7376(4) 0.6609(6) 0.1187(3) 0.116(3) Uani 1 1 d D . . . .
H80 H 0.695583 0.675635 0.133799 0.139 Uiso 1 1 calc R U . . .
C81 C 0.8014(5) 0.7019(7) 0.1339(3) 0.134(3) Uani 1 1 d D . . . .
H81 H 0.802035 0.745162 0.158408 0.161 Uiso 1 1 calc R U . . .
C82 C 0.8635(4) 0.6785(7) 0.1126(3) 0.126(3) Uani 1 1 d D . . . .
H82 H 0.906689 0.705573 0.122969 0.151 Uiso 1 1 calc R U . . .
C83 C 0.8624(4) 0.6157(6) 0.0764(3) 0.112(3) Uani 1 1 d D . . . .
H83 H 0.905049 0.599666 0.062402 0.134 Uiso 1 1 calc R U . . .
C84 C 0.7988(4) 0.5756(5) 0.0603(3) 0.096(2) Uani 1 1 d D . . . .
H84 H 0.798699 0.533476 0.035195 0.115 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S2 2.2964(16) . ?
Au1 S3 2.3005(16) . ?
Au1 S1 2.3166(15) . ?
Au1 S4 2.3142(15) . ?
S1 C1 1.763(6) . ?
S2 C6 1.762(6) . ?
S3 C7 1.769(6) . ?
S4 C12 1.762(6) . ?
P1 C13 1.781(6) . ?
P1 C25 1.786(6) . ?
P1 C19 1.790(6) . ?
P1 C31 1.792(6) . ?
P2 C43 1.783(6) . ?
P2 C37 1.784(5) . ?
P2 C55 1.791(6) . ?
P2 C49 1.793(6) . ?
P3 C61 1.782(6) . ?
P3 C67 1.782(6) . ?
P3 C79 1.794(6) . ?
P3 C73 1.802(6) . ?
O1 C3 1.385(7) . ?
O1 H1 0.8200 . ?
O2 C4 1.365(7) . ?
O2 H2A 0.8200 . ?
O3 C9 1.363(7) . ?
O3 H3 0.8200 . ?
O4 C10 1.366(6) . ?
O4 H4 0.8200 . ?
C1 C6 1.391(7) . ?
C1 C2 1.397(7) . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(8) . ?
C4 C5 1.365(8) . ?
C5 C6 1.396(8) . ?
C5 H5 0.9300 . ?
C7 C8 1.380(8) . ?
C7 C12 1.396(7) . ?
C8 C9 1.384(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(8) . ?
C10 C11 1.382(8) . ?
C11 C12 1.397(8) . ?
C11 H11 0.9300 . ?
C13 C14 1.382(7) . ?
C13 C18 1.378(7) . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.389(6) . ?
C19 C24 1.381(7) . ?
C20 C21 1.387(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.390(7) . ?
C25 C30 1.384(7) . ?
C26 C27 1.380(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.374(7) . ?
C31 C36 1.373(7) . ?
C32 C33 1.379(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.389(7) . ?
C37 C42 1.394(7) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.391(7) . ?
C43 C48 1.378(6) . ?
C44 C45 1.385(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.361(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.376(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.376(8) . ?
C49 C54 1.377(8) . ?
C50 C51 1.377(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.357(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.398(7) . ?
C55 C60 1.382(6) . ?
C56 C57 1.362(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.373(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(7) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.391(8) . ?
C61 C66 1.377(8) . ?
C62 C63 1.396(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.359(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.368(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.375(8) . ?
C67 C72 1.363(8) . ?
C68 C69 1.372(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.360(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.331(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.368(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.369(8) . ?
C73 C78 1.359(7) . ?
C74 C75 1.370(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.357(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.346(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.371(8) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.388(8) . ?
C79 C84 1.380(7) . ?
C80 C81 1.379(8) . ?
C80 H80 0.9300 . ?
C81 C82 1.366(9) . ?
C81 H81 0.9300 . ?
C82 C83 1.361(9) . ?
C82 H82 0.9300 . ?
C83 C84 1.379(8) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?

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
S2 Au1 S3 179.48(6) . . ?
S2 Au1 S1 90.22(5) . . ?
S3 Au1 S1 89.50(5) . . ?
S2 Au1 S4 89.90(6) . . ?
S3 Au1 S4 90.38(5) . . ?
S1 Au1 S4 179.86(5) . . ?
C1 S1 Au1 102.02(19) . . ?
C6 S2 Au1 102.55(19) . . ?
C7 S3 Au1 102.3(2) . . ?
C12 S4 Au1 102.12(18) . . ?
C13 P1 C25 109.4(3) . . ?
C13 P1 C19 108.2(3) . . ?
C25 P1 C19 107.7(3) . . ?
C13 P1 C31 106.9(3) . . ?
C25 P1 C31 113.2(3) . . ?
C19 P1 C31 111.3(3) . . ?
C43 P2 C37 107.2(3) . . ?
C43 P2 C55 110.5(3) . . ?
C37 P2 C55 111.7(3) . . ?
C43 P2 C49 109.7(3) . . ?
C37 P2 C49 108.7(3) . . ?
C55 P2 C49 108.9(3) . . ?
C61 P3 C67 106.6(3) . . ?
C61 P3 C79 112.4(3) . . ?
C67 P3 C79 108.4(3) . . ?
C61 P3 C73 108.4(3) . . ?
C67 P3 C73 113.2(3) . . ?
C79 P3 C73 107.9(3) . . ?
C3 O1 H1 109.5 . . ?
C4 O2 H2A 109.5 . . ?
C9 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 S1 122.4(4) . . ?
C2 C1 S1 119.3(4) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 O1 118.9(5) . . ?
C2 C3 C4 119.7(5) . . ?
O1 C3 C4 121.3(5) . . ?
C5 C4 O2 124.1(5) . . ?
C5 C4 C3 119.2(6) . . ?
O2 C4 C3 116.6(5) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.7(5) . . ?
C1 C6 S2 121.8(5) . . ?
C5 C6 S2 118.4(4) . . ?
C8 C7 C12 120.3(5) . . ?
C8 C7 S3 117.7(4) . . ?
C12 C7 S3 121.9(5) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
O3 C9 C8 124.0(5) . . ?
O3 C9 C10 116.4(5) . . ?
C8 C9 C10 119.6(6) . . ?
O4 C10 C11 118.2(5) . . ?
O4 C10 C9 122.8(6) . . ?
C11 C10 C9 119.1(5) . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 118.0(5) . . ?
C7 C12 S4 122.3(4) . . ?
C11 C12 S4 119.7(4) . . ?
C14 C13 C18 119.3(6) . . ?
C14 C13 P1 119.9(5) . . ?
C18 C13 P1 120.8(5) . . ?
C13 C14 C15 119.9(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.8(8) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.9(7) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 P1 120.2(4) . . ?
C24 C19 P1 120.2(4) . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.2(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 119.5(6) . . ?
C26 C25 P1 120.7(5) . . ?
C30 C25 P1 119.5(4) . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.0(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.9(6) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 118.5(6) . . ?
C32 C31 P1 121.6(5) . . ?
C36 C31 P1 119.8(4) . . ?
C31 C32 C33 120.2(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.2(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.6(6) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C38 C37 C42 118.6(5) . . ?
C38 C37 P2 121.5(4) . . ?
C42 C37 P2 119.7(4) . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.7(5) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 117.0(5) . . ?
C44 C43 P2 121.0(4) . . ?
C48 C43 P2 121.9(5) . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.8(6) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 119.9(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 121.9(6) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C50 C49 C54 119.2(6) . . ?
C50 C49 P2 118.6(6) . . ?
C54 C49 P2 121.9(5) . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 120.8(9) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.4(8) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.1(8) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C49 120.9(7) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C56 C55 C60 119.0(5) . . ?
C56 C55 P2 119.8(4) . . ?
C60 C55 P2 121.2(4) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.5(6) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 120.1(6) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 120.0(5) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C62 C61 C66 118.4(6) . . ?
C62 C61 P3 122.2(5) . . ?
C66 C61 P3 119.4(5) . . ?
C61 C62 C63 119.6(7) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.2(8) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 121.3(8) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C66 118.4(8) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C65 C66 C61 122.0(7) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
C68 C67 C72 116.7(6) . . ?
C68 C67 P3 120.8(5) . . ?
C72 C67 P3 122.4(5) . . ?
C67 C68 C69 121.0(7) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 120.5(8) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C71 C70 C69 119.0(8) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 120.8(7) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 121.8(7) . . ?
C71 C72 H72 119.1 . . ?
C67 C72 H72 119.1 . . ?
C74 C73 C78 118.6(6) . . ?
C74 C73 P3 121.7(5) . . ?
C78 C73 P3 119.5(5) . . ?
C73 C74 C75 120.7(7) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 119.7(8) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C77 C76 C75 120.1(7) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.3(7) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C73 120.6(6) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
C80 C79 C84 118.4(6) . . ?
C80 C79 P3 122.3(5) . . ?
C84 C79 P3 119.3(5) . . ?
C81 C80 C79 120.8(7) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C80 119.7(8) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C83 C82 C81 120.1(8) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 120.8(7) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C79 120.1(7) . . ?
C83 C84 H84 119.9 . . ?
C79 C84 H84 119.9 . . ?

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 -1.2(5) . . . . ?
Au1 S1 C1 C2 179.5(4) . . . . ?
C6 C1 C2 C3 1.3(8) . . . . ?
S1 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 O1 179.3(5) . . . . ?
C1 C2 C3 C4 1.9(9) . . . . ?
C2 C3 C4 C5 -2.7(9) . . . . ?
O1 C3 C4 C5 180.0(5) . . . . ?
C2 C3 C4 O2 177.8(5) . . . . ?
O1 C3 C4 O2 0.5(9) . . . . ?
O2 C4 C5 C6 179.8(6) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C2 C1 C6 C5 -3.6(8) . . . . ?
S1 C1 C6 C5 177.0(4) . . . . ?
C2 C1 C6 S2 172.4(4) . . . . ?
S1 C1 C6 S2 -7.0(7) . . . . ?
C4 C5 C6 C1 2.9(9) . . . . ?
C4 C5 C6 S2 -173.2(5) . . . . ?
Au1 S2 C6 C1 11.0(5) . . . . ?
Au1 S2 C6 C5 -173.0(4) . . . . ?
Au1 S3 C7 C8 174.1(4) . . . . ?
Au1 S3 C7 C12 -8.8(5) . . . . ?
C12 C7 C8 C9 1.2(9) . . . . ?
S3 C7 C8 C9 178.4(5) . . . . ?
C7 C8 C9 O3 178.1(6) . . . . ?
C7 C8 C9 C10 -1.5(9) . . . . ?
O3 C9 C10 O4 0.6(9) . . . . ?
C8 C9 C10 O4 -179.7(5) . . . . ?
O3 C9 C10 C11 -179.2(5) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
O4 C10 C11 C12 -178.9(5) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C8 C7 C12 C11 0.1(8) . . . . ?
S3 C7 C12 C11 -176.9(4) . . . . ?
C8 C7 C12 S4 -180.0(4) . . . . ?
S3 C7 C12 S4 3.0(7) . . . . ?
C10 C11 C12 C7 -1.2(8) . . . . ?
C10 C11 C12 S4 178.9(4) . . . . ?
Au1 S4 C12 C7 4.6(5) . . . . ?
Au1 S4 C12 C11 -175.5(4) . . . . ?
C25 P1 C13 C14 -69.2(6) . . . . ?
C19 P1 C13 C14 173.7(5) . . . . ?
C31 P1 C13 C14 53.8(6) . . . . ?
C25 P1 C13 C18 108.0(5) . . . . ?
C19 P1 C13 C18 -9.1(6) . . . . ?
C31 P1 C13 C18 -129.1(5) . . . . ?
C18 C13 C14 C15 0.8(10) . . . . ?
P1 C13 C14 C15 178.0(6) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C14 C15 C16 C17 -1.0(14) . . . . ?
C15 C16 C17 C18 0.6(13) . . . . ?
C16 C17 C18 C13 0.5(11) . . . . ?
C14 C13 C18 C17 -1.2(10) . . . . ?
P1 C13 C18 C17 -178.4(5) . . . . ?
C13 P1 C19 C20 -79.7(5) . . . . ?
C25 P1 C19 C20 162.0(5) . . . . ?
C31 P1 C19 C20 37.4(6) . . . . ?
C13 P1 C19 C24 93.1(5) . . . . ?
C25 P1 C19 C24 -25.2(6) . . . . ?
C31 P1 C19 C24 -149.8(5) . . . . ?
C24 C19 C20 C21 -0.5(9) . . . . ?
P1 C19 C20 C21 172.3(5) . . . . ?
C19 C20 C21 C22 0.0(10) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 C24 -1.0(12) . . . . ?
C22 C23 C24 C19 0.4(11) . . . . ?
C20 C19 C24 C23 0.3(10) . . . . ?
P1 C19 C24 C23 -172.6(5) . . . . ?
C13 P1 C25 C26 -3.1(7) . . . . ?
C19 P1 C25 C26 114.4(6) . . . . ?
C31 P1 C25 C26 -122.2(6) . . . . ?
C13 P1 C25 C30 -177.3(6) . . . . ?
C19 P1 C25 C30 -59.9(7) . . . . ?
C31 P1 C25 C30 63.6(7) . . . . ?
C30 C25 C26 C27 -1.0(12) . . . . ?
P1 C25 C26 C27 -175.3(6) . . . . ?
C25 C26 C27 C28 -0.7(13) . . . . ?
C26 C27 C28 C29 1.1(15) . . . . ?
C27 C28 C29 C30 0.1(16) . . . . ?
C28 C29 C30 C25 -1.9(14) . . . . ?
C26 C25 C30 C29 2.3(12) . . . . ?
P1 C25 C30 C29 176.6(7) . . . . ?
C13 P1 C31 C32 -147.1(5) . . . . ?
C25 P1 C31 C32 -26.6(6) . . . . ?
C19 P1 C31 C32 94.9(6) . . . . ?
C13 P1 C31 C36 32.3(6) . . . . ?
C25 P1 C31 C36 152.8(5) . . . . ?
C19 P1 C31 C36 -85.7(6) . . . . ?
C36 C31 C32 C33 -0.3(11) . . . . ?
P1 C31 C32 C33 179.1(6) . . . . ?
C31 C32 C33 C34 1.2(13) . . . . ?
C32 C33 C34 C35 -2.6(13) . . . . ?
C33 C34 C35 C36 3.1(13) . . . . ?
C34 C35 C36 C31 -2.3(12) . . . . ?
C32 C31 C36 C35 0.9(11) . . . . ?
P1 C31 C36 C35 -178.5(6) . . . . ?
C43 P2 C37 C38 121.0(6) . . . . ?
C55 P2 C37 C38 -117.8(5) . . . . ?
C49 P2 C37 C38 2.4(6) . . . . ?
C43 P2 C37 C42 -53.5(5) . . . . ?
C55 P2 C37 C42 67.7(6) . . . . ?
C49 P2 C37 C42 -172.1(5) . . . . ?
C42 C37 C38 C39 -0.4(10) . . . . ?
P2 C37 C38 C39 -174.9(6) . . . . ?
C37 C38 C39 C40 0.5(12) . . . . ?
C38 C39 C40 C41 -0.9(12) . . . . ?
C39 C40 C41 C42 1.2(12) . . . . ?
C40 C41 C42 C37 -1.0(10) . . . . ?
C38 C37 C42 C41 0.6(9) . . . . ?
P2 C37 C42 C41 175.3(5) . . . . ?
C37 P2 C43 C44 -18.0(6) . . . . ?
C55 P2 C43 C44 -140.0(5) . . . . ?
C49 P2 C43 C44 99.8(5) . . . . ?
C37 P2 C43 C48 162.5(5) . . . . ?
C55 P2 C43 C48 40.5(6) . . . . ?
C49 P2 C43 C48 -79.7(5) . . . . ?
C48 C43 C44 C45 0.0(9) . . . . ?
P2 C43 C44 C45 -179.5(5) . . . . ?
C43 C44 C45 C46 -0.4(10) . . . . ?
C44 C45 C46 C47 0.1(11) . . . . ?
C45 C46 C47 C48 0.6(11) . . . . ?
C46 C47 C48 C43 -1.0(11) . . . . ?
C44 C43 C48 C47 0.7(9) . . . . ?
P2 C43 C48 C47 -179.7(5) . . . . ?
C43 P2 C49 C50 -37.2(6) . . . . ?
C37 P2 C49 C50 79.7(6) . . . . ?
C55 P2 C49 C50 -158.4(5) . . . . ?
C43 P2 C49 C54 149.4(5) . . . . ?
C37 P2 C49 C54 -93.7(6) . . . . ?
C55 P2 C49 C54 28.3(6) . . . . ?
C54 C49 C50 C51 1.3(11) . . . . ?
P2 C49 C50 C51 -172.2(6) . . . . ?
C49 C50 C51 C52 -2.7(13) . . . . ?
C50 C51 C52 C53 1.9(15) . . . . ?
C51 C52 C53 C54 0.2(14) . . . . ?
C52 C53 C54 C49 -1.5(12) . . . . ?
C50 C49 C54 C53 0.8(11) . . . . ?
P2 C49 C54 C53 174.1(6) . . . . ?
C43 P2 C55 C56 -76.4(5) . . . . ?
C37 P2 C55 C56 164.3(5) . . . . ?
C49 P2 C55 C56 44.2(5) . . . . ?
C43 P2 C55 C60 102.3(5) . . . . ?
C37 P2 C55 C60 -17.0(6) . . . . ?
C49 P2 C55 C60 -137.1(5) . . . . ?
C60 C55 C56 C57 -1.3(9) . . . . ?
P2 C55 C56 C57 177.5(5) . . . . ?
C55 C56 C57 C58 0.6(10) . . . . ?
C56 C57 C58 C59 0.6(11) . . . . ?
C57 C58 C59 C60 -1.1(11) . . . . ?
C58 C59 C60 C55 0.4(11) . . . . ?
C56 C55 C60 C59 0.8(9) . . . . ?
P2 C55 C60 C59 -177.9(5) . . . . ?
C67 P3 C61 C62 115.7(6) . . . . ?
C79 P3 C61 C62 -3.0(6) . . . . ?
C73 P3 C61 C62 -122.2(6) . . . . ?
C67 P3 C61 C66 -63.7(6) . . . . ?
C79 P3 C61 C66 177.6(5) . . . . ?
C73 P3 C61 C66 58.4(6) . . . . ?
C66 C61 C62 C63 1.8(10) . . . . ?
P3 C61 C62 C63 -177.6(5) . . . . ?
C61 C62 C63 C64 -1.1(12) . . . . ?
C62 C63 C64 C65 1.2(14) . . . . ?
C63 C64 C65 C66 -2.1(14) . . . . ?
C64 C65 C66 C61 2.9(12) . . . . ?
C62 C61 C66 C65 -2.7(11) . . . . ?
P3 C61 C66 C65 176.7(6) . . . . ?
C61 P3 C67 C68 -13.2(8) . . . . ?
C79 P3 C67 C68 108.0(7) . . . . ?
C73 P3 C67 C68 -132.2(7) . . . . ?
C61 P3 C67 C72 170.0(7) . . . . ?
C79 P3 C67 C72 -68.8(8) . . . . ?
C73 P3 C67 C72 51.0(8) . . . . ?
C72 C67 C68 C69 1.2(15) . . . . ?
P3 C67 C68 C69 -175.7(9) . . . . ?
C67 C68 C69 C70 -0.9(19) . . . . ?
C68 C69 C70 C71 -1.8(18) . . . . ?
C69 C70 C71 C72 4.1(18) . . . . ?
C70 C71 C72 C67 -3.9(18) . . . . ?
C68 C67 C72 C71 1.1(15) . . . . ?
P3 C67 C72 C71 178.0(8) . . . . ?
C61 P3 C73 C74 -164.1(7) . . . . ?
C67 P3 C73 C74 -46.1(8) . . . . ?
C79 P3 C73 C74 74.0(8) . . . . ?
C61 P3 C73 C78 21.6(7) . . . . ?
C67 P3 C73 C78 139.6(6) . . . . ?
C79 P3 C73 C78 -100.3(7) . . . . ?
C78 C73 C74 C75 -1.1(15) . . . . ?
P3 C73 C74 C75 -175.5(9) . . . . ?
C73 C74 C75 C76 -0.9(18) . . . . ?
C74 C75 C76 C77 2.8(18) . . . . ?
C75 C76 C77 C78 -2.7(17) . . . . ?
C76 C77 C78 C73 0.6(15) . . . . ?
C74 C73 C78 C77 1.3(14) . . . . ?
P3 C73 C78 C77 175.8(7) . . . . ?
C61 P3 C79 C80 -112.5(7) . . . . ?
C67 P3 C79 C80 129.9(6) . . . . ?
C73 P3 C79 C80 6.9(7) . . . . ?
C61 P3 C79 C84 67.6(6) . . . . ?
C67 P3 C79 C84 -49.9(6) . . . . ?
C73 P3 C79 C84 -172.9(5) . . . . ?
C84 C79 C80 C81 1.6(13) . . . . ?
P3 C79 C80 C81 -178.2(7) . . . . ?
C79 C80 C81 C82 -1.8(16) . . . . ?
C80 C81 C82 C83 0.6(16) . . . . ?
C81 C82 C83 C84 0.7(15) . . . . ?
C82 C83 C84 C79 -0.9(13) . . . . ?
C80 C79 C84 C83 -0.3(11) . . . . ?
P3 C79 C84 C83 179.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 Br1 . . 2_745 3.264(4) 0.820 2.538 148.2 no
O1 H1 Cl1 . . 2_745 3.264(4) 0.820 2.538 148.2 no
O1 H1 O2 . . . 2.734(7) 0.820 2.295 114.1 no
O2 H2A Br1 . . 4_566 3.283(5) 0.820 2.472 170.4 no
O3 H3 Br2 . . 1_545 3.232(5) 0.820 2.416 173.1 no
O3 H3 Cl2 . . 1_545 3.232(5) 0.820 2.416 173.1 no
O4 H4 Br2 . . 3_665 3.246(4) 0.820 2.487 154.4 no
O4 H4 Cl2 . . 3_665 3.246(4) 0.820 2.487 154.4 no
O4 H4 O3 . . . 2.740(7) 0.820 2.316 112.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF/diethyl ether'
####################################################################### 
# 
# 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_process_1
_database_code_depnum_ccdc_archive 'CCDC 1897715'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C44 H44 Au O6 P S4'
_chemical_formula_moiety         'C44 H44 Au O6 P S4'
_chemical_formula_weight         1025.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   24.0138(4)
_cell_length_b                   7.3818(4)
_cell_length_c                   25.0096(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.8721(7)
_cell_angle_gamma                90.0000
_cell_volume                     4142.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17586
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      37.19
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68889
_diffrn_measurement_device_type  'Rigaku imaging plate system'
_diffrn_reflns_number            17508
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_theta_max         37.169
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_full        24.414
_diffrn_measured_fraction_theta_max 0.652
_diffrn_measured_fraction_theta_full 0.829
_diffrn_reflns_Laue_measured_fraction_max 0.652
_diffrn_reflns_Laue_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       43
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7619
_reflns_number_gt                5038
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0668
_refine_ls_number_restraints     70
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7619
_refine_ls_number_parameters     303
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.28
_refine_diff_density_min         -2.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.250000 0.250000 0.000000 0.01838(5) Uani 1 2 d S . P . .
S1 S 0.21993(4) -0.04333(12) 0.00349(3) 0.02651(18) Uani 1 1 d . . . . .
S2 S 0.28088(4) 0.27047(11) 0.09847(3) 0.02278(16) Uani 1 1 d . . . . .
P1 P 0.500000 0.05928(17) 0.250000 0.0203(2) Uani 1 2 d S T P . .
O1 O 0.22196(15) -0.4476(4) 0.16972(10) 0.0433(8) Uani 1 1 d . . . . .
H1 H 0.201422 -0.506376 0.141854 0.052 Uiso 1 1 calc R U . . .
O2 O 0.27355(14) -0.1952(4) 0.24899(9) 0.0324(6) Uani 1 1 d . . . . .
H2A H 0.278868 -0.102642 0.268280 0.039 Uiso 1 1 calc R U . . .
C1 C 0.23626(14) -0.0787(5) 0.07715(11) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.22361(16) -0.2467(4) 0.09479(12) 0.0255(6) Uani 1 1 d . . . . .
H2 H 0.206409 -0.335677 0.067558 0.031 Uiso 1 1 calc R U . . .
C3 C 0.23600(18) -0.2850(5) 0.15200(13) 0.0273(8) Uani 1 1 d . . . . .
C4 C 0.26224(15) -0.1508(5) 0.19333(12) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.27517(14) 0.0163(4) 0.17612(11) 0.0206(6) Uani 1 1 d . . . . .
H5 H 0.292668 0.104931 0.203377 0.025 Uiso 1 1 calc R U . . .
C6 C 0.26226(13) 0.0544(4) 0.11795(11) 0.0192(6) Uani 1 1 d . . . . .
C7 C 0.44599(15) 0.2046(5) 0.26199(14) 0.0236(7) Uani 1 1 d . . . . .
C8 C 0.42097(15) 0.3445(5) 0.22285(14) 0.0270(7) Uani 1 1 d . . . . .
H8 H 0.431507 0.357953 0.190711 0.032 Uiso 1 1 calc R U . . .
C9 C 0.38049(16) 0.4627(5) 0.23216(16) 0.0319(8) Uani 1 1 d . . . . .
H9 H 0.363477 0.554786 0.206058 0.038 Uiso 1 1 calc R U . . .
C10 C 0.36547(17) 0.4435(6) 0.28028(18) 0.0372(9) Uani 1 1 d . . . . .
H10 H 0.338524 0.523696 0.286472 0.045 Uiso 1 1 calc R U . . .
C11 C 0.38959(18) 0.3084(6) 0.31888(17) 0.0365(9) Uani 1 1 d . . . . .
H11 H 0.379216 0.298043 0.351203 0.044 Uiso 1 1 calc R U . . .
C12 C 0.43002(16) 0.1849(6) 0.31006(15) 0.0285(7) Uani 1 1 d . . . . .
H12 H 0.445895 0.091372 0.335936 0.034 Uiso 1 1 calc R U . . .
C13 C 0.53219(14) -0.0872(5) 0.31054(12) 0.0212(6) Uani 1 1 d . . . . .
C14 C 0.58922(15) -0.0583(5) 0.34985(13) 0.0262(7) Uani 1 1 d . . . . .
H14 H 0.611859 0.038968 0.345493 0.031 Uiso 1 1 calc R U . . .
C15 C 0.61204(16) -0.1762(6) 0.39571(14) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.650446 -0.159394 0.421921 0.037 Uiso 1 1 calc R U . . .
C16 C 0.57761(17) -0.3195(6) 0.40253(15) 0.0317(8) Uani 1 1 d . . . . .
H16 H 0.592871 -0.396956 0.433677 0.038 Uiso 1 1 calc R U . . .
C17 C 0.52114(16) -0.3473(5) 0.36353(14) 0.0285(7) Uani 1 1 d . . . . .
H17 H 0.498473 -0.444140 0.368144 0.034 Uiso 1 1 calc R U . . .
C18 C 0.49788(16) -0.2307(4) 0.31714(14) 0.0276(7) Uani 1 1 d . . . . .
H18 H 0.459628 -0.248837 0.290770 0.033 Uiso 1 1 calc R U . . .
O3 O 0.1169(3) 0.4202(8) 0.0837(2) 0.057(2) Uani 0.621(9) 1 d D U P A 1
C19 C 0.0993(4) 0.4293(14) 0.0214(3) 0.046(2) Uani 0.621(9) 1 d D U P A 1
H19A H 0.134202 0.420696 0.010542 0.055 Uiso 0.621(9) 1 calc R U P A 1
H19B H 0.079433 0.543256 0.007291 0.055 Uiso 0.621(9) 1 calc R U P A 1
C20 C 0.0595(7) 0.279(2) -0.0024(6) 0.086(5) Uani 0.621(9) 1 d D U P A 1
H20A H 0.060554 0.245700 -0.039492 0.103 Uiso 0.621(9) 1 calc R U P A 1
H20B H 0.018899 0.311548 -0.006843 0.103 Uiso 0.621(9) 1 calc R U P A 1
C21 C 0.0811(7) 0.1279(18) 0.0390(4) 0.053(3) Uani 0.621(9) 1 d D U P A 1
H21A H 0.109176 0.051495 0.029611 0.064 Uiso 0.621(9) 1 calc R U P A 1
H21B H 0.048438 0.054508 0.041095 0.064 Uiso 0.621(9) 1 calc R U P A 1
C22 C 0.1120(4) 0.2364(13) 0.0955(5) 0.055(2) Uani 0.621(9) 1 d D U P A 1
H22A H 0.088922 0.224177 0.120211 0.066 Uiso 0.621(9) 1 calc R U P A 1
H22B H 0.151361 0.186759 0.115464 0.066 Uiso 0.621(9) 1 calc R U P A 1
O4 O 0.0379(5) 0.1505(14) -0.0218(4) 0.059(3) Uani 0.379(9) 1 d D U P A 2
C23 C 0.0676(15) 0.133(4) 0.0410(9) 0.129(17) Uani 0.379(9) 1 d D U P A 2
H23A H 0.039419 0.084340 0.057133 0.155 Uiso 0.379(9) 1 calc R U P A 2
H23B H 0.100418 0.047679 0.049281 0.155 Uiso 0.379(9) 1 calc R U P A 2
C24 C 0.0895(14) 0.303(5) 0.0671(9) 0.150(14) Uani 0.379(9) 1 d D U P A 2
H24A H 0.132440 0.296573 0.086121 0.180 Uiso 0.379(9) 1 calc R U P A 2
H24B H 0.072046 0.330692 0.095632 0.180 Uiso 0.379(9) 1 calc R U P A 2
C25 C 0.0744(15) 0.446(4) 0.0234(14) 0.20(2) Uani 0.379(9) 1 d D U P A 2
H25A H 0.108109 0.523863 0.027280 0.246 Uiso 0.379(9) 1 calc R U P A 2
H25B H 0.040887 0.518565 0.023861 0.246 Uiso 0.379(9) 1 calc R U P A 2
C26 C 0.0575(12) 0.321(3) -0.0320(9) 0.079(7) Uani 0.379(9) 1 d D U P A 2
H26A H 0.026280 0.378790 -0.063425 0.095 Uiso 0.379(9) 1 calc R U P A 2
H26B H 0.092045 0.306654 -0.043118 0.095 Uiso 0.379(9) 1 calc R U P A 2


#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S1 2.2939(9) 7 ?
Au1 S1 2.2940(9) . ?
Au1 S2 2.3099(7) . ?
Au1 S2 2.3100(7) 7 ?
S1 C1 1.761(3) . ?
S2 C6 1.771(3) . ?
P1 C7 1.789(4) 2_655 ?
P1 C7 1.789(4) . ?
P1 C13 1.796(3) 2_655 ?
P1 C13 1.796(3) . ?
O1 C3 1.363(4) . ?
O1 H1 0.8200 . ?
O2 C4 1.360(3) . ?
O2 H2A 0.8200 . ?
C1 C2 1.386(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(5) . ?
C4 C5 1.378(4) . ?
C5 C6 1.404(4) . ?
C5 H5 0.9300 . ?
C7 C12 1.393(5) . ?
C7 C8 1.403(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.387(5) . ?
C13 C14 1.389(4) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O3 C22 1.402(10) . ?
O3 C19 1.464(10) . ?
C19 C20 1.445(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.486(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.563(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O4 C26 1.398(17) . ?
O4 C23 1.48(2) . ?
C23 C24 1.43(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.47(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.59(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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
S1 Au1 S1 180.0 7 . ?
S1 Au1 S2 89.59(3) 7 . ?
S1 Au1 S2 90.40(3) . . ?
S1 Au1 S2 90.41(3) 7 7 ?
S1 Au1 S2 89.60(3) . 7 ?
S2 Au1 S2 180.0 . 7 ?
C1 S1 Au1 102.94(11) . . ?
C6 S2 Au1 102.58(9) . . ?
C7 P1 C7 106.3(2) 2_655 . ?
C7 P1 C13 109.86(14) 2_655 2_655 ?
C7 P1 C13 112.48(15) . 2_655 ?
C7 P1 C13 112.49(15) 2_655 . ?
C7 P1 C13 109.85(14) . . ?
C13 P1 C13 105.9(2) 2_655 . ?
C3 O1 H1 109.5 . . ?
C4 O2 H2A 109.5 . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 S1 118.2(2) . . ?
C6 C1 S1 122.4(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
O1 C3 C2 122.0(3) . . ?
O1 C3 C4 118.6(3) . . ?
C2 C3 C4 119.4(3) . . ?
O2 C4 C5 123.4(3) . . ?
O2 C4 C3 117.1(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 S2 121.6(2) . . ?
C5 C6 S2 118.8(2) . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 P1 121.4(3) . . ?
C8 C7 P1 118.7(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.1(4) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C18 C13 C14 120.7(3) . . ?
C18 C13 P1 117.7(2) . . ?
C14 C13 P1 121.6(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.5(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 O3 C19 104.7(7) . . ?
O3 C19 C20 107.5(10) . . ?
O3 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O3 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 C21 105.9(10) . . ?
C19 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C22 100.4(10) . . ?
C20 C21 H21A 111.7 . . ?
C22 C21 H21A 111.7 . . ?
C20 C21 H21B 111.7 . . ?
C22 C21 H21B 111.7 . . ?
H21A C21 H21B 109.5 . . ?
O3 C22 C21 110.8(9) . . ?
O3 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C26 O4 C23 102.1(14) . . ?
C24 C23 O4 111.5(17) . . ?
C24 C23 H23A 109.3 . . ?
O4 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
O4 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 109.8(17) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C26 98.6(16) . . ?
C24 C25 H25A 112.0 . . ?
C26 C25 H25A 112.0 . . ?
C24 C25 H25B 112.0 . . ?
C26 C25 H25B 112.0 . . ?
H25A C25 H25B 109.7 . . ?
O4 C26 C25 111.1(16) . . ?
O4 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
O4 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?

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 C2 -179.7(2) . . . . ?
Au1 S1 C1 C6 -0.9(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
S1 C1 C2 C3 179.1(3) . . . . ?
C1 C2 C3 O1 177.8(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
O1 C3 C4 O2 2.0(5) . . . . ?
C2 C3 C4 O2 -180.0(3) . . . . ?
O1 C3 C4 C5 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
O2 C4 C5 C6 -179.8(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
S1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 S2 178.8(2) . . . . ?
S1 C1 C6 S2 0.0(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 S2 -179.1(2) . . . . ?
Au1 S2 C6 C1 0.9(3) . . . . ?
Au1 S2 C6 C5 179.7(2) . . . . ?
C7 P1 C7 C12 -127.6(3) 2_655 . . . ?
C13 P1 C7 C12 112.1(3) 2_655 . . . ?
C13 P1 C7 C12 -5.6(4) . . . . ?
C7 P1 C7 C8 50.3(3) 2_655 . . . ?
C13 P1 C7 C8 -70.0(3) 2_655 . . . ?
C13 P1 C7 C8 172.3(3) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
P1 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
P1 C7 C12 C11 176.8(3) . . . . ?
C10 C11 C12 C7 1.3(6) . . . . ?
C7 P1 C13 C18 -166.9(3) 2_655 . . . ?
C7 P1 C13 C18 74.9(3) . . . . ?
C13 P1 C13 C18 -46.8(2) 2_655 . . . ?
C7 P1 C13 C14 13.6(3) 2_655 . . . ?
C7 P1 C13 C14 -104.6(3) . . . . ?
C13 P1 C13 C14 133.6(3) 2_655 . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
P1 C13 C14 C15 -179.7(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
P1 C13 C18 C17 -179.9(3) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C22 O3 C19 C20 26.7(11) . . . . ?
O3 C19 C20 C21 -34.6(15) . . . . ?
C19 C20 C21 C22 26.7(15) . . . . ?
C19 O3 C22 C21 -9.0(10) . . . . ?
C20 C21 C22 O3 -10.9(13) . . . . ?
C26 O4 C23 C24 15(3) . . . . ?
O4 C23 C24 C25 2(4) . . . . ?
C23 C24 C25 C26 -15(4) . . . . ?
C23 O4 C26 C25 -26(3) . . . . ?
C24 C25 C26 O4 26(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O3 . . 1_545 2.841(6) 0.820 2.103 149.8 no
O2 H2A O1 . . 4_555 2.708(4) 0.820 1.933 157.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_SY70810_Hex_20170823_2
_database_code_depnum_ccdc_archive 'CCDC 1897713'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H29 Au O4.5 P S4'
_chemical_formula_moiety         'C36 H29 Au O4.5 P S4'
_chemical_formula_weight         889.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.4715(17)
_cell_length_b                   16.423(4)
_cell_length_c                   27.825(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.076(3)
_cell_angle_gamma                90.0000
_cell_volume                     3414.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8590
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow_brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1756.00
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_T_max  0.394

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            25976
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7809
_reflns_number_gt                6422
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1094
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7809
_refine_ls_number_parameters     425
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0567P)²+1.6487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.24153(3) 0.20110(2) 0.32098(2) 0.03686(9) Uani 1 1 d . . . . .
S1 S 0.21752(18) 0.13015(9) 0.24927(5) 0.0443(3) Uani 1 1 d . . . . .
S2 S 0.53110(18) 0.15525(10) 0.33013(5) 0.0461(3) Uani 1 1 d . . . . .
S3 S -0.04343(19) 0.25247(10) 0.31118(5) 0.0461(3) Uani 1 1 d . . . . .
S4 S 0.26794(19) 0.26879(9) 0.39326(5) 0.0461(3) Uani 1 1 d . . . . .
P1 P 0.31069(19) 0.33915(9) 0.10315(5) 0.0397(3) Uani 1 1 d . . . . .
O1 O 0.6634(6) -0.0469(3) 0.15802(16) 0.0620(12) Uani 1 1 d . . . . .
H1 H 0.724839 -0.085822 0.166329 0.08(3) Uiso 1 1 calc R . . . .
O2 O 0.9309(6) -0.0187(3) 0.22067(17) 0.0635(12) Uani 1 1 d . . . . .
H2A H 1.001730 -0.006827 0.242092 0.076 Uiso 1 1 calc R U . . .
O3 O -0.4191(5) 0.4424(3) 0.41766(15) 0.0566(11) Uani 1 1 d . . . . .
H3 H -0.489204 0.433467 0.395587 0.068 Uiso 1 1 calc R U . . .
O4 O -0.1511(6) 0.4591(3) 0.48352(14) 0.0567(11) Uani 1 1 d . . . . .
H4 H -0.251445 0.479280 0.482702 0.068 Uiso 1 1 calc R U . . .
O5 O -0.4526(19) 0.5601(7) 0.4891(4) 0.104(4) Uani 0.5 1 d . . P A -1
C1 C 0.4334(7) 0.0871(3) 0.24331(19) 0.0368(11) Uani 1 1 d . . . . .
C2 C 0.4669(7) 0.0378(4) 0.2028(2) 0.0446(13) Uani 1 1 d . . . . .
H2 H 0.377833 0.029584 0.179972 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6298(7) 0.0022(3) 0.1974(2) 0.0436(13) Uani 1 1 d . . . . .
C4 C 0.7672(7) 0.0172(3) 0.2300(2) 0.0440(13) Uani 1 1 d . . . . .
C5 C 0.7351(7) 0.0649(3) 0.2694(2) 0.0421(12) Uani 1 1 d . . . . .
H5 H 0.826570 0.074451 0.291326 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5655(7) 0.0995(3) 0.27701(19) 0.0390(12) Uani 1 1 d . . . . .
C7 C -0.0726(7) 0.3119(3) 0.3633(2) 0.0378(12) Uani 1 1 d . . . . .
C8 C -0.2345(7) 0.3524(3) 0.3703(2) 0.0430(13) Uani 1 1 d . . . . .
H8 H -0.325312 0.346379 0.347641 0.052 Uiso 1 1 calc R U . . .
C9 C -0.2633(7) 0.4009(3) 0.4097(2) 0.0410(12) Uani 1 1 d . . . . .
C10 C -0.1270(7) 0.4103(3) 0.4437(2) 0.0412(12) Uani 1 1 d . . . . .
C11 C 0.0333(8) 0.3701(3) 0.4379(2) 0.0432(13) Uani 1 1 d . . . . .
H11 H 0.123865 0.376414 0.460599 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0603(7) 0.3194(3) 0.3977(2) 0.0372(11) Uani 1 1 d . . . . .
C13 C 0.4560(7) 0.3573(3) 0.15298(18) 0.0383(12) Uani 1 1 d . . . . .
C14 C 0.4444(9) 0.3128(4) 0.1948(2) 0.0534(16) Uani 1 1 d . . . . .
H14 H 0.354751 0.274076 0.198516 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5675(10) 0.3261(4) 0.2317(2) 0.0617(18) Uani 1 1 d . . . . .
H15 H 0.560350 0.295910 0.259893 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6990(9) 0.3836(4) 0.2265(2) 0.0577(17) Uani 1 1 d . . . . .
H16 H 0.780192 0.392369 0.251345 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7117(8) 0.4285(4) 0.1847(2) 0.0513(15) Uani 1 1 d . . . . .
H17 H 0.801256 0.467374 0.181335 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5913(8) 0.4153(4) 0.1481(2) 0.0469(14) Uani 1 1 d . . . . .
H18 H 0.599978 0.445374 0.119894 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4530(8) 0.3215(4) 0.0525(2) 0.0456(13) Uani 1 1 d . . . . .
C20 C 0.5867(9) 0.2629(4) 0.0560(3) 0.0604(17) Uani 1 1 d . . . . .
H20 H 0.600641 0.233267 0.084236 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6988(10) 0.2488(5) 0.0174(3) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.789889 0.210441 0.019939 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6762(10) 0.2912(5) -0.0248(3) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.749369 0.280114 -0.051025 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5483(11) 0.3489(5) -0.0284(2) 0.0670(19) Uani 1 1 d . . . . .
H23 H 0.537066 0.378592 -0.056709 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4324(9) 0.3648(4) 0.0100(2) 0.0541(15) Uani 1 1 d . . . . .
H24 H 0.342841 0.403802 0.007028 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1652(7) 0.4237(3) 0.09176(19) 0.0389(12) Uani 1 1 d . . . . .
C26 C 0.1934(7) 0.4999(3) 0.1123(2) 0.0448(13) Uani 1 1 d . . . . .
H26 H 0.291326 0.508358 0.132354 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0764(8) 0.5630(4) 0.1030(2) 0.0513(15) Uani 1 1 d . . . . .
H27 H 0.096912 0.613987 0.116360 0.062 Uiso 1 1 calc R U . . .
C28 C -0.0705(9) 0.5508(4) 0.0739(2) 0.0539(15) Uani 1 1 d . . . . .
H28 H -0.149663 0.593376 0.068093 0.065 Uiso 1 1 calc R U . . .
C29 C -0.1002(8) 0.4766(4) 0.0537(2) 0.0513(15) Uani 1 1 d . . . . .
H29 H -0.199702 0.468709 0.034095 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0172(8) 0.4124(4) 0.0621(2) 0.0484(14) Uani 1 1 d . . . . .
H30 H -0.003204 0.362007 0.047943 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1669(7) 0.2534(3) 0.1141(2) 0.0421(12) Uani 1 1 d . . . . .
C32 C 0.0309(8) 0.2614(4) 0.1479(2) 0.0523(15) Uani 1 1 d . . . . .
H32 H 0.020195 0.309586 0.165252 0.063 Uiso 1 1 calc R U . . .
C33 C -0.0876(10) 0.1989(4) 0.1559(3) 0.066(2) Uani 1 1 d . . . . .
H33 H -0.177307 0.203990 0.178884 0.079 Uiso 1 1 calc R U . . .
C34 C -0.0714(12) 0.1299(5) 0.1298(3) 0.081(2) Uani 1 1 d . . . . .
H34 H -0.152399 0.087701 0.134692 0.097 Uiso 1 1 calc R U . . .
C35 C 0.0610(13) 0.1203(5) 0.0963(3) 0.088(3) Uani 1 1 d . . . . .
H35 H 0.068607 0.072040 0.078876 0.106 Uiso 1 1 calc R U . . .
C36 C 0.1843(11) 0.1824(4) 0.0880(3) 0.0669(19) Uani 1 1 d . . . . .
H36 H 0.275662 0.176188 0.065657 0.080 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S2 2.3046(14) . ?
Au1 S3 2.3059(15) . ?
Au1 S4 2.3062(15) . ?
Au1 S1 2.3175(15) . ?
S1 C1 1.769(5) . ?
S2 C6 1.758(6) . ?
S3 C7 1.761(6) . ?
S4 C12 1.764(5) . ?
P1 C13 1.785(5) . ?
P1 C19 1.791(6) . ?
P1 C25 1.792(6) . ?
P1 C31 1.798(6) . ?
O1 C3 1.383(6) . ?
O1 H1 0.8200 . ?
O2 C4 1.383(6) . ?
O2 H2A 0.8200 . ?
O3 C9 1.367(6) . ?
O3 H3 0.8200 . ?
O4 C10 1.379(6) . ?
O4 H4 0.8200 . ?
C1 C6 1.376(7) . ?
C1 C2 1.410(7) . ?
C2 C3 1.359(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(8) . ?
C4 C5 1.368(8) . ?
C5 C6 1.406(7) . ?
C5 H5 0.9300 . ?
C7 C12 1.385(8) . ?
C7 C8 1.394(7) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(8) . ?
C10 C11 1.377(7) . ?
C11 C12 1.410(7) . ?
C11 H11 0.9300 . ?
C13 C14 1.377(8) . ?
C13 C18 1.396(8) . ?
C14 C15 1.394(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.388(9) . ?
C19 C20 1.391(8) . ?
C20 C21 1.383(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.349(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.391(7) . ?
C25 C26 1.391(7) . ?
C26 C27 1.379(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.379(8) . ?
C31 C32 1.392(8) . ?
C32 C33 1.374(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.353(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
S2 Au1 S3 177.55(6) . . ?
S2 Au1 S4 88.96(5) . . ?
S3 Au1 S4 90.27(5) . . ?
S2 Au1 S1 90.14(5) . . ?
S3 Au1 S1 90.67(5) . . ?
S4 Au1 S1 178.57(5) . . ?
C1 S1 Au1 102.23(18) . . ?
C6 S2 Au1 102.43(18) . . ?
C7 S3 Au1 102.77(19) . . ?
C12 S4 Au1 102.37(19) . . ?
C13 P1 C19 106.1(3) . . ?
C13 P1 C25 112.1(2) . . ?
C19 P1 C25 110.3(3) . . ?
C13 P1 C31 111.2(3) . . ?
C19 P1 C31 111.2(3) . . ?
C25 P1 C31 106.0(3) . . ?
C3 O1 H1 109.5 . . ?
C4 O2 H2A 109.5 . . ?
C9 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C6 C1 C2 120.1(5) . . ?
C6 C1 S1 122.1(4) . . ?
C2 C1 S1 117.9(4) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 O1 120.2(5) . . ?
C2 C3 C4 120.7(5) . . ?
O1 C3 C4 119.1(5) . . ?
C5 C4 O2 123.4(5) . . ?
C5 C4 C3 119.6(5) . . ?
O2 C4 C3 117.0(5) . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 S2 123.0(4) . . ?
C5 C6 S2 118.1(4) . . ?
C12 C7 C8 118.8(5) . . ?
C12 C7 S3 122.0(4) . . ?
C8 C7 S3 119.2(4) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O3 C9 C8 123.6(5) . . ?
O3 C9 C10 117.1(5) . . ?
C8 C9 C10 119.4(5) . . ?
C11 C10 O4 119.2(5) . . ?
C11 C10 C9 120.0(5) . . ?
O4 C10 C9 120.8(5) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.9(5) . . ?
C7 C12 S4 122.6(4) . . ?
C11 C12 S4 117.4(4) . . ?
C14 C13 C18 119.3(5) . . ?
C14 C13 P1 122.0(4) . . ?
C18 C13 P1 118.6(4) . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 119.6(6) . . ?
C24 C19 P1 121.5(5) . . ?
C20 C19 P1 118.9(5) . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.3(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.1(6) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C30 C25 C26 118.9(5) . . ?
C30 C25 P1 118.9(4) . . ?
C26 C25 P1 122.2(4) . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 120.3(6) . . ?
C36 C31 P1 121.1(5) . . ?
C32 C31 P1 118.5(4) . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 118.7(8) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 121.9(7) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 118.0(7) . . ?
C31 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?

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 0.3(5) . . . . ?
Au1 S1 C1 C2 179.2(4) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
S1 C1 C2 C3 -178.7(4) . . . . ?
C1 C2 C3 O1 179.4(5) . . . . ?
C1 C2 C3 C4 -3.3(9) . . . . ?
C2 C3 C4 C5 3.5(9) . . . . ?
O1 C3 C4 C5 -179.2(5) . . . . ?
C2 C3 C4 O2 -177.4(5) . . . . ?
O1 C3 C4 O2 -0.1(8) . . . . ?
O2 C4 C5 C6 -179.7(5) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C2 C1 C6 C5 2.5(8) . . . . ?
S1 C1 C6 C5 -178.6(4) . . . . ?
C2 C1 C6 S2 -176.2(4) . . . . ?
S1 C1 C6 S2 2.7(7) . . . . ?
C4 C5 C6 C1 -2.3(8) . . . . ?
C4 C5 C6 S2 176.5(4) . . . . ?
Au1 S2 C6 C1 -4.0(5) . . . . ?
Au1 S2 C6 C5 177.3(4) . . . . ?
Au1 S3 C7 C12 0.6(5) . . . . ?
Au1 S3 C7 C8 -179.0(4) . . . . ?
C12 C7 C8 C9 1.7(8) . . . . ?
S3 C7 C8 C9 -178.7(4) . . . . ?
C7 C8 C9 O3 179.2(5) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
O3 C9 C10 C11 179.9(5) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
O3 C9 C10 O4 0.4(8) . . . . ?
C8 C9 C10 O4 179.4(5) . . . . ?
O4 C10 C11 C12 179.5(5) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C8 C7 C12 C11 -2.8(8) . . . . ?
S3 C7 C12 C11 177.6(4) . . . . ?
C8 C7 C12 S4 178.3(4) . . . . ?
S3 C7 C12 S4 -1.3(7) . . . . ?
C10 C11 C12 C7 1.9(8) . . . . ?
C10 C11 C12 S4 -179.1(4) . . . . ?
Au1 S4 C12 C7 1.2(5) . . . . ?
Au1 S4 C12 C11 -177.7(4) . . . . ?
C19 P1 C13 C14 -125.3(5) . . . . ?
C25 P1 C13 C14 114.2(5) . . . . ?
C31 P1 C13 C14 -4.2(6) . . . . ?
C19 P1 C13 C18 51.2(5) . . . . ?
C25 P1 C13 C18 -69.3(5) . . . . ?
C31 P1 C13 C18 172.3(4) . . . . ?
C18 C13 C14 C15 -0.1(9) . . . . ?
P1 C13 C14 C15 176.3(5) . . . . ?
C13 C14 C15 C16 0.4(11) . . . . ?
C14 C15 C16 C17 -0.4(11) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C16 C17 C18 C13 0.3(9) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
P1 C13 C18 C17 -176.8(5) . . . . ?
C13 P1 C19 C24 -127.4(5) . . . . ?
C25 P1 C19 C24 -5.8(6) . . . . ?
C31 P1 C19 C24 111.5(5) . . . . ?
C13 P1 C19 C20 52.7(6) . . . . ?
C25 P1 C19 C20 174.3(5) . . . . ?
C31 P1 C19 C20 -68.4(6) . . . . ?
C24 C19 C20 C21 0.6(10) . . . . ?
P1 C19 C20 C21 -179.5(5) . . . . ?
C19 C20 C21 C22 -1.4(11) . . . . ?
C20 C21 C22 C23 2.2(12) . . . . ?
C21 C22 C23 C24 -2.3(11) . . . . ?
C20 C19 C24 C23 -0.6(10) . . . . ?
P1 C19 C24 C23 179.5(5) . . . . ?
C22 C23 C24 C19 1.5(10) . . . . ?
C13 P1 C25 C30 -164.9(4) . . . . ?
C19 P1 C25 C30 77.1(5) . . . . ?
C31 P1 C25 C30 -43.4(5) . . . . ?
C13 P1 C25 C26 13.8(6) . . . . ?
C19 P1 C25 C26 -104.2(5) . . . . ?
C31 P1 C25 C26 135.3(5) . . . . ?
C30 C25 C26 C27 -0.4(9) . . . . ?
P1 C25 C26 C27 -179.1(5) . . . . ?
C25 C26 C27 C28 1.0(9) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C28 C29 C30 C25 0.6(9) . . . . ?
C26 C25 C30 C29 -0.4(9) . . . . ?
P1 C25 C30 C29 178.4(5) . . . . ?
C13 P1 C31 C36 -112.4(6) . . . . ?
C19 P1 C31 C36 5.6(6) . . . . ?
C25 P1 C31 C36 125.5(6) . . . . ?
C13 P1 C31 C32 70.8(5) . . . . ?
C19 P1 C31 C32 -171.2(5) . . . . ?
C25 P1 C31 C32 -51.3(5) . . . . ?
C36 C31 C32 C33 0.1(10) . . . . ?
P1 C31 C32 C33 176.9(5) . . . . ?
C31 C32 C33 C34 -1.0(10) . . . . ?
C32 C33 C34 C35 1.0(13) . . . . ?
C33 C34 C35 C36 0.0(14) . . . . ?
C32 C31 C36 C35 0.8(11) . . . . ?
P1 C31 C36 C35 -175.9(6) . . . . ?
C34 C35 C36 C31 -0.9(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 . . . 2.691(6) 0.820(5) 2.422(5) 100.2(3) no
O3 H3 O1 . . 2_555 2.791(6) 0.820 2.004 160.5 no
O4 H4 O3 . . . 2.726(6) 0.820 2.282 114.6 no
O4 H4 O5 . . . 2.802(14) 0.820 2.013 161.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_SY70720_4_20170722
_database_code_depnum_ccdc_archive 'CCDC 1897714'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H38 Au O5 P S4'
_chemical_formula_moiety         'C40 H38 Au O5 P S4'
_chemical_formula_weight         954.92
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.783(3)
_cell_length_b                   14.172(4)
_cell_length_c                   16.481(5)
_cell_angle_alpha                65.051(8)
_cell_angle_beta                 80.380(13)
_cell_angle_gamma                79.305(14)
_cell_volume                     2232.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5326
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.00
_exptl_absorpt_coefficient_mu    3.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.490

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            16221
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         3.109
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8926
_reflns_number_gt                6222
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1028
_refine_ls_number_restraints     98
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8926
_refine_ls_number_parameters     518
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.000000 1.000000 0.500000 0.05393(11) Uani 1 2 d S . P . .
Au2 Au 0.500000 0.500000 1.000000 0.05331(11) Uani 1 2 d S . P . .
S1 S 1.18459(13) 0.88457(11) 0.51777(13) 0.0725(5) Uani 1 1 d . . . . .
S2 S 0.88366(13) 0.86740(10) 0.52309(11) 0.0621(4) Uani 1 1 d . . . . .
S3 S 0.68800(13) 0.48196(13) 0.91293(9) 0.0638(4) Uani 1 1 d . . . . .
S4 S 0.38675(13) 0.49290(16) 0.89658(11) 0.0825(6) Uani 1 1 d . . . . .
P1 P 0.71779(17) 0.87074(12) 0.81386(12) 0.0755(5) Uani 1 1 d . . . . .
O1 O 1.2716(3) 0.4953(2) 0.5826(2) 0.0479(8) Uani 1 1 d . . . . .
O2 O 1.0264(3) 0.4746(3) 0.5979(2) 0.0554(9) Uani 1 1 d . . . . .
O3 O 0.5299(3) 0.4773(3) 0.5880(2) 0.0661(11) Uani 1 1 d . . . . .
O4 O 0.7714(3) 0.4716(3) 0.6015(2) 0.0591(10) Uani 1 1 d . . . . .
O5 O 1.2442(5) 0.2961(4) 0.6979(4) 0.0977(15) Uani 1 1 d . . . . .
C1 C 1.1304(5) 0.7664(4) 0.5398(4) 0.0511(12) Uani 1 1 d . . . . .
C2 C 1.2193(4) 0.6762(4) 0.5553(3) 0.0498(12) Uani 1 1 d . . . . .
C3 C 1.1810(4) 0.5814(3) 0.5736(3) 0.0400(10) Uani 1 1 d . . . . .
C4 C 1.0530(4) 0.5717(4) 0.5784(3) 0.0427(11) Uani 1 1 d . . . . .
C5 C 0.9653(5) 0.6612(4) 0.5626(4) 0.0487(12) Uani 1 1 d . . . . .
C6 C 1.0023(5) 0.7570(4) 0.5431(3) 0.0483(12) Uani 1 1 d . . . . .
C7 C 0.6343(5) 0.4785(4) 0.8183(3) 0.0498(12) Uani 1 1 d . . . . .
C8 C 0.7233(5) 0.4747(4) 0.7475(3) 0.0473(12) Uani 1 1 d . . . . .
C9 C 0.6841(4) 0.4746(4) 0.6723(3) 0.0455(11) Uani 1 1 d . . . . .
C10 C 0.5562(4) 0.4778(4) 0.6665(3) 0.0455(11) Uani 1 1 d . . . . .
C11 C 0.4682(4) 0.4820(5) 0.7351(4) 0.0565(14) Uani 1 1 d . . . . .
C12 C 0.5062(5) 0.4825(4) 0.8123(3) 0.0503(12) Uani 1 1 d . . . . .
C13 C 0.8476(6) 0.7699(5) 0.8369(4) 0.0730(17) Uani 1 1 d . . . . .
C14 C 0.9225(8) 0.7505(7) 0.7681(6) 0.105(3) Uani 1 1 d . . . . .
H14 H 0.903541 0.788450 0.708933 0.127 Uiso 1 1 calc R U . . .
C15 C 1.0247(9) 0.6749(8) 0.7874(7) 0.141(4) Uani 1 1 d . . . . .
H15 H 1.072829 0.660457 0.740687 0.169 Uiso 1 1 calc R U . . .
C16 C 1.0586(9) 0.6213(9) 0.8699(8) 0.145(5) Uani 1 1 d . . . . .
H16 H 1.128927 0.570101 0.880859 0.173 Uiso 1 1 calc R U . . .
C17 C 0.9896(11) 0.6420(8) 0.9375(7) 0.157(5) Uani 1 1 d . . . . .
H17 H 1.014476 0.606351 0.995369 0.188 Uiso 1 1 calc R U . . .
C18 C 0.8833(8) 0.7146(6) 0.9231(5) 0.119(3) Uani 1 1 d . . . . .
H18 H 0.835425 0.726700 0.971030 0.142 Uiso 1 1 calc R U . . .
C19A C 0.6177(13) 0.8515(6) 0.9159(8) 0.063(4) Uani 0.55(2) 1 d D U P A 1
C20A C 0.6509(16) 0.8880(10) 0.9736(9) 0.094(5) Uani 0.55(2) 1 d D U P A 1
H20 H 0.722412 0.921720 0.960485 0.112 Uiso 0.55(2) 1 calc R U P A 1
C21A C 0.5700(19) 0.8712(12) 1.0538(13) 0.146(8) Uani 0.55(2) 1 d D U P A 1
H21 H 0.585890 0.893727 1.096111 0.175 Uiso 0.55(2) 1 calc R U P A 1
C22A C 0.465(2) 0.8195(10) 1.0673(12) 0.132(7) Uani 0.55(2) 1 d D U P A 1
H22 H 0.414427 0.809527 1.121062 0.159 Uiso 0.55(2) 1 calc R U P A 1
C23A C 0.4256(19) 0.7815(10) 1.0142(13) 0.136(7) Uani 0.55(2) 1 d D U P A 1
H23 H 0.353595 0.748086 1.028522 0.163 Uiso 0.55(2) 1 calc R U P A 1
C24A C 0.5074(16) 0.7992(9) 0.9349(11) 0.103(6) Uani 0.55(2) 1 d D U P A 1
H24 H 0.489783 0.776358 0.893261 0.124 Uiso 0.55(2) 1 calc R U P A 1
C19B C 0.6566(15) 0.8614(11) 0.9274(13) 0.108(9) Uani 0.45(2) 1 d D U P A 2
C20B C 0.6911(16) 0.9128(14) 0.9736(14) 0.133(10) Uani 0.45(2) 1 d D U P A 2
H20A H 0.751662 0.958920 0.948925 0.159 Uiso 0.45(2) 1 calc R U P A 2
C21B C 0.6281(19) 0.8905(14) 1.0612(14) 0.131(9) Uani 0.45(2) 1 d D U P A 2
H21A H 0.646501 0.922420 1.096067 0.157 Uiso 0.45(2) 1 calc R U P A 2
C22B C 0.5384(19) 0.8206(12) 1.0946(13) 0.110(8) Uani 0.45(2) 1 d D U P A 2
H22A H 0.500391 0.808584 1.152440 0.132 Uiso 0.45(2) 1 calc R U P A 2
C23B C 0.500(2) 0.7683(14) 1.0539(15) 0.130(9) Uani 0.45(2) 1 d D U P A 2
H23A H 0.439260 0.722589 1.080255 0.157 Uiso 0.45(2) 1 calc R U P A 2
C24B C 0.5620(18) 0.7903(13) 0.9673(15) 0.120(8) Uani 0.45(2) 1 d D U P A 2
H24A H 0.541169 0.757573 0.933836 0.144 Uiso 0.45(2) 1 calc R U P A 2
C25 C 0.7728(7) 0.9979(5) 0.7649(4) 0.0759(18) Uani 1 1 d . . . . .
C26 C 0.6852(8) 1.0844(6) 0.7551(6) 0.119(3) Uani 1 1 d . . . . .
H26 H 0.600000 1.077729 0.774688 0.143 Uiso 1 1 calc R U . . .
C27 C 0.7278(12) 1.1836(7) 0.7145(7) 0.144(4) Uani 1 1 d . . . . .
H27 H 0.669739 1.243079 0.708178 0.173 Uiso 1 1 calc R U . . .
C28 C 0.8480(13) 1.1943(8) 0.6852(7) 0.140(4) Uani 1 1 d . . . . .
H28 H 0.873260 1.260981 0.657909 0.168 Uiso 1 1 calc R U . . .
C29 C 0.9353(10) 1.1088(8) 0.6945(6) 0.119(3) Uani 1 1 d . . . . .
H29 H 1.020296 1.116912 0.675184 0.143 Uiso 1 1 calc R U . . .
C30 C 0.8970(8) 1.0072(6) 0.7338(5) 0.093(2) Uani 1 1 d . . . . .
H30 H 0.955170 0.948361 0.738127 0.111 Uiso 1 1 calc R U . . .
C31 C 0.6263(6) 0.8584(5) 0.7391(5) 0.094(2) Uani 1 1 d . . . . .
C32 C 0.5683(9) 0.9468(6) 0.6726(7) 0.134(3) Uani 1 1 d . . . . .
H32 H 0.581929 1.013188 0.664587 0.161 Uiso 1 1 calc R U . . .
C33 C 0.4916(13) 0.9371(9) 0.6191(10) 0.201(7) Uani 1 1 d . . . . .
H33 H 0.451727 0.996508 0.575761 0.242 Uiso 1 1 calc R U . . .
C34 C 0.4748(13) 0.8436(10) 0.6292(11) 0.204(8) Uani 1 1 d . . . . .
H34 H 0.415317 0.836537 0.597960 0.245 Uiso 1 1 calc R U . . .
C35 C 0.5422(12) 0.7581(8) 0.6840(9) 0.159(5) Uani 1 1 d . . . . .
H35 H 0.539341 0.693314 0.683161 0.191 Uiso 1 1 calc R U . . .
C36 C 0.6160(10) 0.7645(7) 0.7418(8) 0.139(4) Uani 1 1 d . . . . .
H36 H 0.658359 0.703882 0.782411 0.167 Uiso 1 1 calc R U . . .
C37 C 1.1436(12) 0.2779(9) 0.7695(7) 0.158(4) Uani 1 1 d . . . . .
C38 C 1.1341(12) 0.3483(10) 0.8126(7) 0.165(5) Uani 1 1 d . . . . .
C39 C 1.2633(14) 0.2289(9) 0.6532(9) 0.169(5) Uani 1 1 d . . . . .
C40 C 1.3720(13) 0.2505(8) 0.5838(9) 0.167(5) Uani 1 1 d . . . . .
H1 H 1.246498 0.441999 0.623901 0.058 Uiso 1 1 d . U . . .
H2A H 0.953700 0.477399 0.587000 0.065 Uiso 1 1 d . U . . .
H2 H 1.304199 0.683301 0.552100 0.058 Uiso 1 1 d . U . . .
H3 H 0.465600 0.449800 0.598201 0.079 Uiso 1 1 d . U . . .
H4 H 0.735499 0.464100 0.564800 0.069 Uiso 1 1 d . U . . .
H5 H 0.880000 0.656301 0.565901 0.054 Uiso 1 1 d . U . . .
H8 H 0.808201 0.471800 0.751400 0.055 Uiso 1 1 d . U . . .
H11 H 0.382400 0.483000 0.731900 0.067 Uiso 1 1 d . U . . .
H37A H 1.153801 0.209100 0.814800 0.189 Uiso 1 1 d . U . . .
H37B H 1.061100 0.289700 0.745800 0.189 Uiso 1 1 d . U . . .
H38A H 1.116600 0.421901 0.767500 0.180 Uiso 1 1 d . U . . .
H38B H 1.211601 0.342400 0.835200 0.180 Uiso 1 1 d . U . . .
H38C H 1.065300 0.337600 0.859100 0.180 Uiso 1 1 d . U . . .
H39A H 1.194801 0.235000 0.622901 0.215 Uiso 1 1 d . U . . .
H39B H 1.283501 0.156500 0.695701 0.215 Uiso 1 1 d . U . . .
H40A H 1.454399 0.237599 0.612700 0.202 Uiso 1 1 d . U . . .
H40B H 1.367001 0.321501 0.541400 0.202 Uiso 1 1 d . U . . .
H40C H 1.387800 0.204200 0.553101 0.202 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S1 2.3034(15) . ?
Au1 S1 2.3035(15) 2_776 ?
Au1 S2 2.3156(14) . ?
Au1 S2 2.3156(14) 2_776 ?
Au2 S4 2.3006(15) . ?
Au2 S4 2.3006(15) 2_667 ?
Au2 S3 2.3193(15) 2_667 ?
Au2 S3 2.3193(15) . ?
S1 C1 1.749(5) . ?
S2 C6 1.777(5) . ?
S3 C7 1.774(5) . ?
S4 C12 1.765(5) . ?
P1 C13 1.767(6) . ?
P1 C31 1.782(8) . ?
P1 C19A 1.785(12) . ?
P1 C25 1.806(7) . ?
P1 C19B 1.84(2) . ?
O1 C3 1.385(5) . ?
O1 H1 0.8292 . ?
O2 C4 1.349(5) . ?
O2 H2A 0.8238 . ?
O3 C10 1.372(5) . ?
O3 H3 0.8166 . ?
O4 C9 1.382(5) . ?
O4 H4 0.8210 . ?
O5 C39 1.400(13) . ?
O5 C37 1.434(12) . ?
C1 C6 1.401(7) . ?
C1 C2 1.403(6) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9299 . ?
C3 C4 1.398(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.377(7) . ?
C5 H5 0.9259 . ?
C7 C12 1.390(7) . ?
C7 C8 1.394(7) . ?
C8 C9 1.375(6) . ?
C8 H8 0.9205 . ?
C9 C10 1.390(6) . ?
C10 C11 1.364(6) . ?
C11 C12 1.404(6) . ?
C11 H11 0.9320 . ?
C13 C14 1.375(10) . ?
C13 C18 1.383(9) . ?
C14 C15 1.362(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.323(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.341(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19A C20A 1.377(13) . ?
C19A C24A 1.439(15) . ?
C20A C21A 1.411(16) . ?
C20A H20 0.9300 . ?
C21A C22A 1.397(14) . ?
C21A H21 0.9300 . ?
C22A C23A 1.358(19) . ?
C22A H22 0.9300 . ?
C23A C24A 1.403(12) . ?
C23A H23 0.9300 . ?
C24A H24 0.9300 . ?
C19B C20B 1.382(13) . ?
C19B C24B 1.444(17) . ?
C20B C21B 1.418(17) . ?
C20B H20A 0.9300 . ?
C21B C22B 1.392(14) . ?
C21B H21A 0.9300 . ?
C22B C23B 1.34(2) . ?
C22B H22A 0.9300 . ?
C23B C24B 1.402(13) . ?
C23B H23A 0.9300 . ?
C24B H24A 0.9300 . ?
C25 C26 1.369(9) . ?
C25 C30 1.361(10) . ?
C26 C27 1.407(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.319(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.417(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.337(10) . ?
C31 C32 1.393(10) . ?
C32 C33 1.368(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.307(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.334(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.430(14) . ?
C37 H37A 0.9447 . ?
C37 H37B 0.9892 . ?
C38 H38A 0.9974 . ?
C38 H38B 0.9471 . ?
C38 H38C 0.9563 . ?
C39 C40 1.471(15) . ?
C39 H39A 0.9312 . ?
C39 H39B 0.9761 . ?
C40 H40A 1.0282 . ?
C40 H40B 0.9508 . ?
C40 H40C 0.9616 . ?

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
S1 Au1 S1 180.0 . 2_776 ?
S1 Au1 S2 90.58(5) . . ?
S1 Au1 S2 89.42(5) 2_776 . ?
S1 Au1 S2 89.42(5) . 2_776 ?
S1 Au1 S2 90.58(5) 2_776 2_776 ?
S2 Au1 S2 180.00(4) . 2_776 ?
S4 Au2 S4 180.0 . 2_667 ?
S4 Au2 S3 89.75(5) . 2_667 ?
S4 Au2 S3 90.25(5) 2_667 2_667 ?
S4 Au2 S3 90.25(5) . . ?
S4 Au2 S3 89.75(5) 2_667 . ?
S3 Au2 S3 180.0 2_667 . ?
C1 S1 Au1 102.56(17) . . ?
C6 S2 Au1 102.32(17) . . ?
C7 S3 Au2 102.57(17) . . ?
C12 S4 Au2 102.80(16) . . ?
C13 P1 C31 108.9(3) . . ?
C13 P1 C19A 108.5(3) . . ?
C31 P1 C19A 106.7(6) . . ?
C13 P1 C25 110.5(3) . . ?
C31 P1 C25 110.4(3) . . ?
C19A P1 C25 111.8(5) . . ?
C13 P1 C19B 101.3(3) . . ?
C31 P1 C19B 124.0(7) . . ?
C25 P1 C19B 101.0(7) . . ?
C3 O1 H1 109.8 . . ?
C4 O2 H2A 110.4 . . ?
C10 O3 H3 108.6 . . ?
C9 O4 H4 109.3 . . ?
C39 O5 C37 116.2(9) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 S1 123.3(4) . . ?
C2 C1 S1 118.5(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 117.7 . . ?
C2 C3 O1 119.3(4) . . ?
C2 C3 C4 121.2(4) . . ?
O1 C3 C4 119.4(4) . . ?
O2 C4 C5 125.9(4) . . ?
O2 C4 C3 116.0(4) . . ?
C5 C4 C3 118.1(4) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 S2 118.3(4) . . ?
C1 C6 S2 121.2(4) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 S3 121.6(4) . . ?
C8 C7 S3 118.7(4) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 O4 120.4(4) . . ?
C8 C9 C10 120.4(4) . . ?
O4 C9 C10 119.1(4) . . ?
C11 C10 O3 125.3(4) . . ?
C11 C10 C9 120.2(4) . . ?
O3 C10 C9 114.6(4) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 119.5(4) . . ?
C7 C12 S4 122.8(4) . . ?
C11 C12 S4 117.7(4) . . ?
C14 C13 C18 118.0(6) . . ?
C14 C13 P1 120.5(5) . . ?
C18 C13 P1 121.2(5) . . ?
C15 C14 C13 119.3(8) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 122.8(9) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 118.8(9) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20A C19A C24A 122.8(12) . . ?
C20A C19A P1 117.6(11) . . ?
C24A C19A P1 119.6(10) . . ?
C19A C20A C21A 116.2(15) . . ?
C19A C20A H20 121.9 . . ?
C21A C20A H20 121.9 . . ?
C22A C21A C20A 117.5(17) . . ?
C22A C21A H21 121.3 . . ?
C20A C21A H21 121.3 . . ?
C21A C22A C23A 130.1(17) . . ?
C21A C22A H22 115.0 . . ?
C23A C22A H22 115.0 . . ?
C22A C23A C24A 111.4(15) . . ?
C22A C23A H23 124.3 . . ?
C24A C23A H23 124.3 . . ?
C23A C24A C19A 122.1(14) . . ?
C23A C24A H24 119.0 . . ?
C19A C24A H24 119.0 . . ?
C20B C19B C24B 121.1(17) . . ?
C20B C19B P1 127.7(15) . . ?
C24B C19B P1 111.2(14) . . ?
C19B C20B C21B 115.6(17) . . ?
C19B C20B H20A 122.2 . . ?
C21B C20B H20A 122.2 . . ?
C22B C21B C20B 119.5(17) . . ?
C22B C21B H21A 120.2 . . ?
C20B C21B H21A 120.2 . . ?
C23B C22B C21B 128.2(18) . . ?
C23B C22B H22A 115.9 . . ?
C21B C22B H22A 115.9 . . ?
C22B C23B C24B 112.5(18) . . ?
C22B C23B H23A 123.8 . . ?
C24B C23B H23A 123.8 . . ?
C23B C24B C19B 123.1(18) . . ?
C23B C24B H24A 118.5 . . ?
C19B C24B H24A 118.5 . . ?
C26 C25 C30 121.3(7) . . ?
C26 C25 P1 118.2(6) . . ?
C30 C25 P1 120.4(6) . . ?
C25 C26 C27 118.1(9) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 121.6(10) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.6(10) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.0(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 118.3(8) . . ?
C25 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C36 C31 C32 117.6(8) . . ?
C36 C31 P1 121.3(6) . . ?
C32 C31 P1 121.0(6) . . ?
C33 C32 C31 120.8(9) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.5(11) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.7(11) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.9(11) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.5(9) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
O5 C37 C38 111.9(9) . . ?
O5 C37 H37A 112.8 . . ?
C38 C37 H37A 106.9 . . ?
O5 C37 H37B 110.2 . . ?
C38 C37 H37B 106.4 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 107.4 . . ?
C37 C38 H38C 111.9 . . ?
H38A C38 H38C 106.7 . . ?
H38B C38 H38C 110.9 . . ?
O5 C39 C40 112.2(10) . . ?
O5 C39 H39A 113.3 . . ?
C40 C39 H39A 105.0 . . ?
O5 C39 H39B 109.8 . . ?
C40 C39 H39B 105.7 . . ?
H39A C39 H39B 110.4 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 113.5 . . ?
H40A C40 H40B 104.7 . . ?
C39 C40 H40C 113.5 . . ?
H40A C40 H40C 104.0 . . ?
H40B C40 H40C 110.1 . . ?

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 0.3(5) . . . . ?
Au1 S1 C1 C2 -179.4(4) . . . . ?
C6 C1 C2 C3 -0.3(8) . . . . ?
S1 C1 C2 C3 179.4(4) . . . . ?
C1 C2 C3 O1 175.6(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C2 C3 C4 O2 -179.3(4) . . . . ?
O1 C3 C4 O2 4.3(6) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
O1 C3 C4 C5 -175.4(4) . . . . ?
O2 C4 C5 C6 -179.9(5) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C6 S2 179.6(4) . . . . ?
C2 C1 C6 C5 1.1(8) . . . . ?
S1 C1 C6 C5 -178.6(4) . . . . ?
C2 C1 C6 S2 -179.3(4) . . . . ?
S1 C1 C6 S2 0.9(7) . . . . ?
Au1 S2 C6 C5 178.0(4) . . . . ?
Au1 S2 C6 C1 -1.6(5) . . . . ?
Au2 S3 C7 C12 -2.1(5) . . . . ?
Au2 S3 C7 C8 175.9(4) . . . . ?
C12 C7 C8 C9 -0.3(8) . . . . ?
S3 C7 C8 C9 -178.4(4) . . . . ?
C7 C8 C9 O4 179.6(5) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
O4 C9 C10 C11 -179.2(5) . . . . ?
C8 C9 C10 O3 180.0(5) . . . . ?
O4 C9 C10 O3 0.1(7) . . . . ?
O3 C10 C11 C12 -179.7(5) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C8 C7 C12 C11 0.5(8) . . . . ?
S3 C7 C12 C11 178.5(4) . . . . ?
C8 C7 C12 S4 -177.3(4) . . . . ?
S3 C7 C12 S4 0.7(7) . . . . ?
C10 C11 C12 C7 -0.2(9) . . . . ?
C10 C11 C12 S4 177.7(4) . . . . ?
Au2 S4 C12 C7 1.1(5) . . . . ?
Au2 S4 C12 C11 -176.7(4) . . . . ?
C31 P1 C13 C14 48.5(8) . . . . ?
C19A P1 C13 C14 164.2(8) . . . . ?
C25 P1 C13 C14 -72.9(7) . . . . ?
C19B P1 C13 C14 -179.4(10) . . . . ?
C31 P1 C13 C18 -137.1(7) . . . . ?
C19A P1 C13 C18 -21.3(9) . . . . ?
C25 P1 C13 C18 101.5(7) . . . . ?
C19B P1 C13 C18 -4.9(10) . . . . ?
C18 C13 C14 C15 2.9(14) . . . . ?
P1 C13 C14 C15 177.6(8) . . . . ?
C13 C14 C15 C16 -2.5(18) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C13 -1.7(18) . . . . ?
C14 C13 C18 C17 -0.9(14) . . . . ?
P1 C13 C18 C17 -175.5(8) . . . . ?
C13 P1 C19A C20A 82.3(5) . . . . ?
C31 P1 C19A C20A -160.5(5) . . . . ?
C25 P1 C19A C20A -39.7(6) . . . . ?
C13 P1 C19A C24A -97.6(5) . . . . ?
C31 P1 C19A C24A 19.6(5) . . . . ?
C25 P1 C19A C24A 140.4(6) . . . . ?
C24A C19A C20A C21A 0.07(14) . . . . ?
P1 C19A C20A C21A -179.82(11) . . . . ?
C19A C20A C21A C22A 0.15(14) . . . . ?
C20A C21A C22A C23A -0.4(4) . . . . ?
C21A C22A C23A C24A 0.3(4) . . . . ?
C22A C23A C24A C19A -0.1(4) . . . . ?
C20A C19A C24A C23A -0.1(3) . . . . ?
P1 C19A C24A C23A 179.8(2) . . . . ?
C13 P1 C19B C20B 89.6(6) . . . . ?
C31 P1 C19B C20B -148.2(7) . . . . ?
C25 P1 C19B C20B -24.1(6) . . . . ?
C13 P1 C19B C24B -90.4(6) . . . . ?
C31 P1 C19B C24B 31.8(7) . . . . ?
C25 P1 C19B C24B 155.9(6) . . . . ?
C24B C19B C20B C21B 0.13(13) . . . . ?
P1 C19B C20B C21B -179.85(12) . . . . ?
C19B C20B C21B C22B 0.14(14) . . . . ?
C20B C21B C22B C23B -0.3(4) . . . . ?
C21B C22B C23B C24B 0.2(4) . . . . ?
C22B C23B C24B C19B 0.1(4) . . . . ?
C20B C19B C24B C23B -0.3(3) . . . . ?
P1 C19B C24B C23B 179.7(2) . . . . ?
C13 P1 C25 C26 -170.5(6) . . . . ?
C31 P1 C25 C26 69.0(7) . . . . ?
C19A P1 C25 C26 -49.6(8) . . . . ?
C19B P1 C25 C26 -63.9(7) . . . . ?
C13 P1 C25 C30 13.5(7) . . . . ?
C31 P1 C25 C30 -107.0(7) . . . . ?
C19A P1 C25 C30 134.4(7) . . . . ?
C19B P1 C25 C30 120.1(7) . . . . ?
C30 C25 C26 C27 -2.2(13) . . . . ?
P1 C25 C26 C27 -178.1(7) . . . . ?
C25 C26 C27 C28 1.0(16) . . . . ?
C26 C27 C28 C29 -0.9(18) . . . . ?
C27 C28 C29 C30 1.8(16) . . . . ?
C26 C25 C30 C29 3.1(12) . . . . ?
P1 C25 C30 C29 179.0(6) . . . . ?
C28 C29 C30 C25 -2.9(13) . . . . ?
C13 P1 C31 C36 32.7(9) . . . . ?
C19A P1 C31 C36 -84.2(9) . . . . ?
C25 P1 C31 C36 154.1(8) . . . . ?
C19B P1 C31 C36 -86.1(10) . . . . ?
C13 P1 C31 C32 -143.9(7) . . . . ?
C19A P1 C31 C32 99.2(8) . . . . ?
C25 P1 C31 C32 -22.5(9) . . . . ?
C19B P1 C31 C32 97.3(9) . . . . ?
C36 C31 C32 C33 7.4(17) . . . . ?
P1 C31 C32 C33 -175.8(10) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 -7(3) . . . . ?
C33 C34 C35 C36 10(3) . . . . ?
C32 C31 C36 C35 -4.6(17) . . . . ?
P1 C31 C36 C35 178.7(10) . . . . ?
C34 C35 C36 C31 -4(2) . . . . ?
C39 O5 C37 C38 178.3(11) . . . . ?
C37 O5 C39 C40 -177.4(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 . . . 2.672(5) 0.829(3) 2.407(3) 99.5(2) no
O1 H1 O5 . . . 2.695(5) 0.829(3) 1.909(5) 157.8(3) no
O2 H2A O4 . . . 2.749(5) 0.824(4) 1.953(3) 162.1(3) no
O3 H3 O1 . . 1_455 2.762(5) 0.817(4) 2.097(3) 138.5(3) no
O4 H4 O1 . . 2_766 2.971(6) 0.821(4) 2.260(4) 145.2(2) no
O4 H4 O3 . . . 2.634(5) 0.821(4) 2.172(3) 115.6(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/diethyl ether'
_chemical_properties_physical    Air-sensitive
