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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SD_Au2_93K
_database_code_depnum_ccdc_archive 'CCDC 1577877'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H88 Au8 P8 S2, 2(Cl), 4(C H2 Cl2)'
_chemical_formula_sum            'C104 H96 Au8 Cl10 P8 S2'
_chemical_formula_weight         3587.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         AuPSCH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.8513(7)
_cell_length_b                   27.0724(7)
_cell_length_c                   28.9960(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23433.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20164
_cell_measurement_temperature    93.0(3)
_cell_measurement_theta_max      30.7940
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   0.490
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    10.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            57061
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   3.00   1.00   30.00    --    5.65 -47.00 152.00   55
  2  ω    -24.00  29.00   1.00   30.00    --   -4.48 -99.00 -60.00   53
  3  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00-180.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154977000
_diffrn_orient_matrix_UB_12      0.0101074000
_diffrn_orient_matrix_UB_13      -0.0159561000
_diffrn_orient_matrix_UB_21      -0.0178785000
_diffrn_orient_matrix_UB_22      0.0113346000
_diffrn_orient_matrix_UB_23      -0.0121667000
_diffrn_orient_matrix_UB_31      0.0021384000
_diffrn_orient_matrix_UB_32      0.0213438000
_diffrn_orient_matrix_UB_33      0.0140039000
_diffrn_oxdiff_ac3_digest_frames 
;
01f4b1244a10e56f383d4703d603a0751d0002544d0
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01777e48061fbfac3f3083925f2289ac7ea2d6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9961
_reflns_number_total             11919
_reflns_odcompleteness_completeness 80.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.089
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+989.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C51(H51A,H51B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21471(2) 0.02885(2) 0.50780(2) 0.01147(8) Uani 1 1 d . . . . .
Au2 Au 0.21900(2) -0.03901(2) 0.44057(2) 0.01368(8) Uani 1 1 d . . . . .
Au3 Au 0.19439(2) -0.03362(2) 0.58767(2) 0.01367(8) Uani 1 1 d . . . . .
Au4 Au 0.19842(2) -0.11450(2) 0.51229(2) 0.01358(8) Uani 1 1 d . . . . .
S1 S 0.25055(7) 0.08882(7) 0.56673(7) 0.0150(4) Uani 1 1 d . . . . .
P1 P 0.14174(7) 0.05836(8) 0.51261(7) 0.0127(4) Uani 1 1 d . . . . .
P2 P 0.14291(8) 0.02084(8) 0.61425(7) 0.0149(4) Uani 1 1 d . . . . .
P3 P 0.14732(7) -0.14866(8) 0.46454(7) 0.0145(4) Uani 1 1 d . . . . .
P4 P 0.18171(8) -0.08406(8) 0.38622(7) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.0974(3) 0.0229(3) 0.4853(3) 0.0175(17) Uani 1 1 d . . . . .
C2 C 0.0729(3) -0.0130(3) 0.5096(3) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.0777 -0.0176 0.5410 0.029 Uiso 1 1 calc R . . . .
C3 C 0.0417(3) -0.0414(3) 0.4866(4) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.0255 -0.0651 0.5027 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0343(3) -0.0351(4) 0.4399(4) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.0128 -0.0541 0.4249 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0585(4) -0.0012(4) 0.4162(4) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.0539 0.0025 0.3846 0.044 Uiso 1 1 calc R . . . .
C6 C 0.0901(4) 0.0283(4) 0.4380(3) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.1064 0.0514 0.4212 0.036 Uiso 1 1 calc R . . . .
C7 C 0.1376(3) 0.1207(3) 0.4891(3) 0.0139(16) Uani 1 1 d . . . . .
C8 C 0.1033(3) 0.1530(3) 0.5015(3) 0.0191(18) Uani 1 1 d . . . . .
H8 H 0.0801 0.1419 0.5204 0.023 Uiso 1 1 calc R . . . .
C9 C 0.1034(3) 0.2009(3) 0.4862(3) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.0806 0.2225 0.4949 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1376(3) 0.2172(3) 0.4576(3) 0.024(2) Uani 1 1 d . . . . .
H10 H 0.1378 0.2498 0.4473 0.029 Uiso 1 1 calc R . . . .
C11 C 0.1713(4) 0.1855(4) 0.4441(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.1939 0.1965 0.4245 0.038 Uiso 1 1 calc R . . . .
C12 C 0.1715(3) 0.1369(3) 0.4601(3) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.1943 0.1154 0.4514 0.028 Uiso 1 1 calc R . . . .
C13 C 0.1239(3) 0.0676(3) 0.5724(3) 0.0171(17) Uani 1 1 d . . . . .
H13A H 0.0914 0.0686 0.5731 0.021 Uiso 1 1 calc R . . . .
H13B H 0.1347 0.0997 0.5825 0.021 Uiso 1 1 calc R . . . .
C14 C 0.0930(3) -0.0068(3) 0.6393(3) 0.0218(19) Uani 1 1 d . . . . .
C15 C 0.0910(4) -0.0581(4) 0.6440(3) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.1138 -0.0777 0.6319 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0552(5) -0.0799(5) 0.6668(4) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.0540 -0.1141 0.6702 0.061 Uiso 1 1 calc R . . . .
C17 C 0.0208(4) -0.0505(5) 0.6846(3) 0.045(3) Uani 1 1 d . . . . .
H17 H -0.0032 -0.0650 0.6999 0.054 Uiso 1 1 calc R . . . .
C18 C 0.0226(3) -0.0001(5) 0.6795(3) 0.038(3) Uani 1 1 d . . . . .
H18 H -0.0003 0.0195 0.6912 0.046 Uiso 1 1 calc R . . . .
C19 C 0.0585(3) 0.0217(4) 0.6569(3) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.0593 0.0558 0.6535 0.035 Uiso 1 1 calc R . . . .
C20 C 0.1662(3) 0.0569(3) 0.6617(3) 0.0160(17) Uani 1 1 d . . . . .
C21 C 0.2008(3) 0.0365(3) 0.6860(3) 0.0223(19) Uani 1 1 d . . . . .
H21 H 0.2113 0.0051 0.6786 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2204(3) 0.0631(4) 0.7220(3) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.2442 0.0494 0.7382 0.035 Uiso 1 1 calc R . . . .
C23 C 0.2054(4) 0.1085(4) 0.7338(3) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.2187 0.1256 0.7580 0.035 Uiso 1 1 calc R . . . .
C24 C 0.1701(3) 0.1292(3) 0.7094(3) 0.026(2) Uani 1 1 d . . . . .
H24 H 0.1597 0.1605 0.7173 0.031 Uiso 1 1 calc R . . . .
C25 C 0.1497(3) 0.1033(3) 0.6730(3) 0.0208(18) Uani 1 1 d . . . . .
H25 H 0.1258 0.1169 0.6568 0.025 Uiso 1 1 calc R . . . .
C26 C 0.1647(3) -0.2083(3) 0.4430(3) 0.0185(18) Uani 1 1 d . . . . .
C27 C 0.2083(3) -0.2247(3) 0.4517(3) 0.024(2) Uani 1 1 d . . . . .
H27 H 0.2276 -0.2054 0.4692 0.029 Uiso 1 1 calc R . . . .
C28 C 0.2229(4) -0.2696(4) 0.4342(3) 0.031(2) Uani 1 1 d . . . . .
H28 H 0.2518 -0.2805 0.4402 0.037 Uiso 1 1 calc R . . . .
C29 C 0.1943(4) -0.2983(3) 0.4078(3) 0.030(2) Uani 1 1 d . . . . .
H29 H 0.2044 -0.3281 0.3958 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1511(3) -0.2830(3) 0.3992(4) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.1320 -0.3023 0.3814 0.034 Uiso 1 1 calc R . . . .
C31 C 0.1364(3) -0.2380(3) 0.4175(3) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.1071 -0.2279 0.4124 0.029 Uiso 1 1 calc R . . . .
C32 C 0.0940(3) -0.1594(3) 0.4925(3) 0.0165(17) Uani 1 1 d . . . . .
C33 C 0.0548(3) -0.1699(3) 0.4675(3) 0.0212(19) Uani 1 1 d . . . . .
H33 H 0.0554 -0.1693 0.4354 0.025 Uiso 1 1 calc R . . . .
C34 C 0.0159(3) -0.1810(4) 0.4899(4) 0.029(2) Uani 1 1 d . . . . .
H34 H -0.0097 -0.1881 0.4729 0.035 Uiso 1 1 calc R . . . .
C35 C 0.0141(4) -0.1819(4) 0.5378(4) 0.034(2) Uani 1 1 d . . . . .
H35 H -0.0123 -0.1901 0.5529 0.041 Uiso 1 1 calc R . . . .
C36 C 0.0524(3) -0.1704(4) 0.5627(4) 0.034(2) Uani 1 1 d . . . . .
H36 H 0.0514 -0.1704 0.5947 0.040 Uiso 1 1 calc R . . . .
C37 C 0.0918(3) -0.1589(4) 0.5404(3) 0.025(2) Uani 1 1 d . . . . .
H37 H 0.1171 -0.1508 0.5575 0.030 Uiso 1 1 calc R . . . .
C38 C 0.1329(3) -0.1130(3) 0.4126(3) 0.0159(17) Uani 1 1 d . . . . .
H38A H 0.1188 -0.1348 0.3903 0.019 Uiso 1 1 calc R . . . .
H38B H 0.1113 -0.0876 0.4208 0.019 Uiso 1 1 calc R . . . .
C39 C 0.2127(3) -0.1336(3) 0.3572(3) 0.0181(18) Uani 1 1 d . . . . .
C40 C 0.1901(4) -0.1733(3) 0.3363(3) 0.027(2) Uani 1 1 d . . . . .
H40 H 0.1590 -0.1753 0.3373 0.032 Uiso 1 1 calc R . . . .
C41 C 0.2153(4) -0.2096(4) 0.3140(3) 0.033(2) Uani 1 1 d . . . . .
H41 H 0.2007 -0.2363 0.3005 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2605(4) -0.2066(4) 0.3116(3) 0.039(3) Uani 1 1 d . . . . .
H42 H 0.2768 -0.2310 0.2964 0.046 Uiso 1 1 calc R . . . .
C43 C 0.2825(4) -0.1670(4) 0.3319(4) 0.037(3) Uani 1 1 d . . . . .
H43 H 0.3135 -0.1648 0.3301 0.044 Uiso 1 1 calc R . . . .
C44 C 0.2585(3) -0.1304(4) 0.3548(3) 0.029(2) Uani 1 1 d . . . . .
H44 H 0.2734 -0.1041 0.3685 0.034 Uiso 1 1 calc R . . . .
C45 C 0.1588(3) -0.0460(3) 0.3400(3) 0.0198(18) Uani 1 1 d . . . . .
C46 C 0.1243(3) -0.0631(4) 0.3121(3) 0.025(2) Uani 1 1 d . . . . .
H46 H 0.1120 -0.0942 0.3170 0.030 Uiso 1 1 calc R . . . .
C47 C 0.1083(4) -0.0332(4) 0.2767(3) 0.033(2) Uani 1 1 d . . . . .
H47 H 0.0847 -0.0440 0.2584 0.040 Uiso 1 1 calc R . . . .
C48 C 0.1274(4) 0.0124(4) 0.2684(3) 0.037(3) Uani 1 1 d . . . . .
H48 H 0.1170 0.0321 0.2444 0.045 Uiso 1 1 calc R . . . .
C49 C 0.1621(4) 0.0285(4) 0.2963(4) 0.040(3) Uani 1 1 d . . . . .
H49 H 0.1754 0.0590 0.2906 0.048 Uiso 1 1 calc R . . . .
C50 C 0.1775(3) -0.0002(4) 0.3326(3) 0.026(2) Uani 1 1 d . . . . .
H50 H 0.2002 0.0114 0.3517 0.031 Uiso 1 1 calc R . . . .
Cl1 Cl 0.03818(12) 0.14873(13) 0.61669(11) 0.0532(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1676(3) 0.3034(3) 0.3619(3) 0.166(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1727(3) 0.3659(5) 0.2876(3) 0.197(5) Uani 1 1 d . . . . .
C51 C 0.1978(5) 0.3446(4) 0.3316(4) 0.043(3) Uani 1 1 d . . . . .
H51A H 0.2057 0.3718 0.3517 0.051 Uiso 1 1 calc R . . . .
H51B H 0.2254 0.3289 0.3217 0.051 Uiso 1 1 calc R . . . .
Cl4 Cl 0.0911(3) 0.1117(5) 0.3351(3) 0.215(6) Uani 1 1 d . . . . .
Cl5 Cl 0.0385(4) 0.1942(4) 0.3482(4) 0.206(5) Uani 1 1 d . . . . .
C52 C 0.0700(9) 0.1547(12) 0.3692(8) 0.169(16) Uani 1 1 d . . . . .
H52A H 0.0538 0.1381 0.3937 0.203 Uiso 1 1 calc R . . . .
H52B H 0.0949 0.1719 0.3835 0.203 Uiso 1 1 calc R . . . .


_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 Au1 2.6227(6) 6_545 ?
Au1 Au2 2.7913(4) 6_545 ?
Au1 Au2 2.6816(4) . ?
Au1 Au3 2.9311(4) . ?
Au1 S1 2.588(2) . ?
Au1 P1 2.325(2) . ?
Au2 Au1 2.7913(4) 6_545 ?
Au2 Au2 2.8084(6) 6_545 ?
Au2 Au4 2.9798(4) . ?
Au2 P4 2.282(2) . ?
Au3 Au4 3.0962(4) . ?
Au3 S1 2.303(2) 6_545 ?
Au3 P2 2.265(2) . ?
Au4 S1 2.301(2) 6_545 ?
Au4 P3 2.258(2) . ?
S1 Au3 2.303(2) 6_545 ?
S1 Au4 2.301(2) 6_545 ?
P1 C1 1.817(9) . ?
P1 C7 1.823(8) . ?
P1 C13 1.831(8) . ?
P2 C13 1.843(8) . ?
P2 C14 1.820(9) . ?
P2 C20 1.824(8) . ?
P3 C26 1.807(9) . ?
P3 C32 1.809(9) . ?
P3 C38 1.840(8) . ?
P4 C38 1.823(9) . ?
P4 C39 1.833(9) . ?
P4 C45 1.824(8) . ?
C1 C2 1.405(13) . ?
C1 C6 1.396(13) . ?
C2 C3 1.380(13) . ?
C3 C4 1.382(15) . ?
C4 C5 1.358(16) . ?
C5 C6 1.387(14) . ?
C7 C8 1.394(12) . ?
C7 C12 1.387(12) . ?
C8 C9 1.373(13) . ?
C9 C10 1.388(14) . ?
C10 C11 1.379(14) . ?
C11 C12 1.397(13) . ?
C14 C15 1.397(14) . ?
C14 C19 1.384(14) . ?
C15 C16 1.391(15) . ?
C16 C17 1.40(2) . ?
C17 C18 1.373(19) . ?
C18 C19 1.386(14) . ?
C20 C21 1.367(13) . ?
C20 C25 1.388(12) . ?
C21 C22 1.396(13) . ?
C22 C23 1.350(14) . ?
C23 C24 1.389(15) . ?
C24 C25 1.407(13) . ?
C26 C27 1.397(13) . ?
C26 C31 1.381(13) . ?
C27 C28 1.388(12) . ?
C28 C29 1.382(15) . ?
C29 C30 1.378(15) . ?
C30 C31 1.400(13) . ?
C32 C33 1.405(13) . ?
C32 C37 1.391(12) . ?
C33 C34 1.365(14) . ?
C34 C35 1.389(15) . ?
C35 C36 1.387(15) . ?
C36 C37 1.378(14) . ?
C39 C40 1.407(13) . ?
C39 C44 1.371(14) . ?
C40 C41 1.398(14) . ?
C41 C42 1.356(17) . ?
C42 C43 1.389(16) . ?
C43 C44 1.390(14) . ?
C45 C46 1.390(13) . ?
C45 C50 1.377(13) . ?
C46 C47 1.392(13) . ?
C47 C48 1.380(16) . ?
C48 C49 1.385(17) . ?
C49 C50 1.385(13) . ?
Cl2 C51 1.680(13) . ?
Cl3 C51 1.588(13) . ?
Cl4 C52 1.65(2) . ?
Cl5 C52 1.55(2) . ?

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
Au1 Au1 Au2 63.492(11) 6_545 . ?
Au1 Au1 Au2 59.280(10) 6_545 6_545 ?
Au1 Au1 Au3 79.787(11) 6_545 . ?
Au2 Au1 Au2 61.708(14) . 6_545 ?
Au2 Au1 Au3 100.892(13) . . ?
Au2 Au1 Au3 139.057(14) 6_545 . ?
S1 Au1 Au1 92.38(5) . 6_545 ?
S1 Au1 Au2 152.86(5) . . ?
S1 Au1 Au2 96.10(5) . 6_545 ?
S1 Au1 Au3 85.74(5) . . ?
P1 Au1 Au1 163.25(6) . 6_545 ?
P1 Au1 Au2 108.89(5) . . ?
P1 Au1 Au2 132.25(5) . 6_545 ?
P1 Au1 Au3 87.53(5) . . ?
P1 Au1 S1 97.59(7) . . ?
Au1 Au2 Au1 57.226(13) . 6_545 ?
Au1 Au2 Au2 57.222(10) 6_545 6_545 ?
Au1 Au2 Au2 61.068(10) . 6_545 ?
Au1 Au2 Au4 74.122(11) 6_545 . ?
Au1 Au2 Au4 87.291(12) . . ?
Au2 Au2 Au4 130.671(11) 6_545 . ?
P4 Au2 Au1 147.63(6) . . ?
P4 Au2 Au1 151.71(6) . 6_545 ?
P4 Au2 Au2 136.32(5) . 6_545 ?
P4 Au2 Au4 90.85(5) . . ?
Au1 Au3 Au4 80.925(11) . . ?
S1 Au3 Au1 91.05(5) 6_545 . ?
S1 Au3 Au4 47.72(5) 6_545 . ?
P2 Au3 Au1 91.94(5) . . ?
P2 Au3 Au4 136.64(6) . . ?
P2 Au3 S1 175.16(7) . 6_545 ?
Au2 Au4 Au3 90.891(11) . . ?
S1 Au4 Au2 97.76(5) 6_545 . ?
S1 Au4 Au3 47.77(5) 6_545 . ?
P3 Au4 Au2 89.55(5) . . ?
P3 Au4 Au3 134.12(6) . . ?
P3 Au4 S1 172.52(7) . 6_545 ?
Au3 S1 Au1 93.56(7) 6_545 . ?
Au4 S1 Au1 90.59(6) 6_545 . ?
Au4 S1 Au3 84.51(7) 6_545 6_545 ?
C1 P1 Au1 118.4(3) . . ?
C1 P1 C7 106.0(4) . . ?
C1 P1 C13 105.9(4) . . ?
C7 P1 Au1 111.1(3) . . ?
C7 P1 C13 102.0(4) . . ?
C13 P1 Au1 112.1(3) . . ?
C13 P2 Au3 115.6(3) . . ?
C14 P2 Au3 115.1(3) . . ?
C14 P2 C13 107.1(4) . . ?
C14 P2 C20 103.4(4) . . ?
C20 P2 Au3 110.2(3) . . ?
C20 P2 C13 104.2(4) . . ?
C26 P3 Au4 112.6(3) . . ?
C26 P3 C32 105.2(4) . . ?
C26 P3 C38 104.7(4) . . ?
C32 P3 Au4 112.7(3) . . ?
C32 P3 C38 104.1(4) . . ?
C38 P3 Au4 116.4(3) . . ?
C38 P4 Au2 109.3(3) . . ?
C38 P4 C39 106.4(4) . . ?
C39 P4 Au2 117.5(3) . . ?
C45 P4 Au2 112.9(3) . . ?
C45 P4 C38 104.6(4) . . ?
C45 P4 C39 105.4(4) . . ?
C2 C1 P1 121.7(7) . . ?
C6 C1 P1 119.1(7) . . ?
C6 C1 C2 118.9(8) . . ?
C3 C2 C1 119.7(9) . . ?
C2 C3 C4 120.8(9) . . ?
C5 C4 C3 119.7(9) . . ?
C4 C5 C6 121.3(9) . . ?
C5 C6 C1 119.6(10) . . ?
C8 C7 P1 122.2(6) . . ?
C12 C7 P1 118.0(6) . . ?
C12 C7 C8 119.6(8) . . ?
C9 C8 C7 120.5(8) . . ?
C8 C9 C10 119.7(9) . . ?
C11 C10 C9 120.7(8) . . ?
C10 C11 C12 119.6(9) . . ?
C7 C12 C11 119.9(9) . . ?
P1 C13 P2 116.1(4) . . ?
C15 C14 P2 118.8(8) . . ?
C19 C14 P2 121.8(7) . . ?
C19 C14 C15 119.2(9) . . ?
C16 C15 C14 120.0(11) . . ?
C15 C16 C17 119.9(12) . . ?
C18 C17 C16 119.8(10) . . ?
C17 C18 C19 120.3(11) . . ?
C14 C19 C18 120.8(11) . . ?
C21 C20 P2 117.5(7) . . ?
C21 C20 C25 120.8(8) . . ?
C25 C20 P2 121.8(7) . . ?
C20 C21 C22 119.6(9) . . ?
C23 C22 C21 121.3(9) . . ?
C22 C23 C24 119.4(9) . . ?
C23 C24 C25 120.5(9) . . ?
C20 C25 C24 118.4(9) . . ?
C27 C26 P3 119.3(7) . . ?
C31 C26 P3 122.0(7) . . ?
C31 C26 C27 118.7(8) . . ?
C28 C27 C26 120.3(9) . . ?
C29 C28 C27 120.0(9) . . ?
C30 C29 C28 120.6(9) . . ?
C29 C30 C31 119.0(9) . . ?
C26 C31 C30 121.3(9) . . ?
C33 C32 P3 122.3(7) . . ?
C37 C32 P3 119.2(7) . . ?
C37 C32 C33 118.5(8) . . ?
C34 C33 C32 120.5(8) . . ?
C33 C34 C35 120.9(9) . . ?
C36 C35 C34 119.0(10) . . ?
C37 C36 C35 120.6(10) . . ?
C36 C37 C32 120.5(9) . . ?
P4 C38 P3 112.4(4) . . ?
C40 C39 P4 120.9(7) . . ?
C44 C39 P4 118.8(7) . . ?
C44 C39 C40 120.3(9) . . ?
C41 C40 C39 118.6(10) . . ?
C42 C41 C40 121.2(10) . . ?
C41 C42 C43 119.6(9) . . ?
C42 C43 C44 120.7(11) . . ?
C39 C44 C43 119.5(10) . . ?
C46 C45 P4 121.2(7) . . ?
C50 C45 P4 118.2(7) . . ?
C50 C45 C46 120.6(8) . . ?
C45 C46 C47 119.3(9) . . ?
C48 C47 C46 120.4(10) . . ?
C47 C48 C49 119.3(9) . . ?
C48 C49 C50 120.9(10) . . ?
C45 C50 C49 119.4(9) . . ?
Cl3 C51 Cl2 114.1(9) . . ?
Cl5 C52 Cl4 118.7(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.974
_oxdiff_exptl_absorpt_empirical_full_min 0.773
# start Validation Reply Form
_vrf_PLAT910_SD_Au2_93K          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         31 Note  
RESPONSE: Theta min = 3.379 deg. The theta value of 
the missing reflections are less than 3.379 deg. and
therefore reflections were excluded. 
;
####################################################################### 
# 
# 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_SD_Au2_293K
_database_code_depnum_ccdc_archive 'CCDC 1577881'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H88 Au8 P8 S2, 2(Cl), 2(C H2 Cl2)'
_chemical_formula_sum            'C102 H92 Au8 Cl6 P8 S2'
_chemical_formula_weight         3418.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         AuPSCH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.1004(7)
_cell_length_b                   27.2979(7)
_cell_length_c                   29.2079(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23999.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14242
_cell_measurement_temperature    292.99(11)
_cell_measurement_theta_max      29.0240
_cell_measurement_theta_min      3.4420
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    10.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58803
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   3.00   1.00   30.00    --    5.65 -47.00 152.00   55
  2  ω    -24.00  29.00   1.00   30.00    --   -4.48 -99.00 -60.00   53
  3  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00-180.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142207000
_diffrn_orient_matrix_UB_12      0.0100643000
_diffrn_orient_matrix_UB_13      0.0169208000
_diffrn_orient_matrix_UB_21      0.0186554000
_diffrn_orient_matrix_UB_22      0.0105714000
_diffrn_orient_matrix_UB_23      0.0111568000
_diffrn_orient_matrix_UB_31      -0.0025249000
_diffrn_orient_matrix_UB_32      0.0214710000
_diffrn_orient_matrix_UB_33      -0.0134185000
_diffrn_oxdiff_ac3_digest_frames 
;
0165bb4f608d65554b2ebd2ef183fefa8f00025eaa1
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01efd5b388ff20014e8469612f194f4e88f289
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8804
_reflns_number_total             12210
_reflns_odcompleteness_completeness 79.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.75
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         12210
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+767.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C32 \\sim C37 \\sim C36 \\sim C35 \\sim C33 \\sim C34: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C45 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C39 \\sim C44 \\sim C43 \\sim C42 \\sim C41 \\sim C40: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C51(H51A,H51B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21551(2) 0.02937(2) 0.50660(2) 0.03230(10) Uani 1 1 d . . . . .
Au2 Au 0.21833(2) -0.03809(2) 0.44022(2) 0.03821(11) Uani 1 1 d . . . . .
Au3 Au 0.19504(2) -0.03235(2) 0.58632(2) 0.03742(11) Uani 1 1 d . . . . .
Au4 Au 0.19818(2) -0.11358(2) 0.51156(2) 0.03700(11) Uani 1 1 d . . . . .
S1 S 0.25163(10) 0.08788(10) 0.56545(9) 0.0379(6) Uani 1 1 d . . . . .
P1 P 0.14348(9) 0.05944(10) 0.51191(9) 0.0337(6) Uani 1 1 d . . . . .
P2 P 0.14469(10) 0.02203(10) 0.61278(9) 0.0380(6) Uani 1 1 d . . . . .
P3 P 0.14761(10) -0.14796(10) 0.46435(9) 0.0381(6) Uani 1 1 d . . . . .
P4 P 0.18074(10) -0.08294(10) 0.38682(9) 0.0368(6) Uani 1 1 d . . . . .
C1 C 0.0998(5) 0.0246(5) 0.4851(5) 0.063(2) Uani 1 1 d . U . . .
C2 C 0.0760(5) -0.0103(5) 0.5082(5) 0.066(2) Uani 1 1 d . U . . .
H2 H 0.0813 -0.0154 0.5392 0.079 Uiso 1 1 calc R . . . .
C3 C 0.0434(5) -0.0386(5) 0.4852(5) 0.069(2) Uani 1 1 d . U . . .
H3 H 0.0275 -0.0623 0.5012 0.083 Uiso 1 1 calc R . . . .
C4 C 0.0357(5) -0.0314(6) 0.4414(5) 0.073(2) Uani 1 1 d . U . . .
H4 H 0.0133 -0.0490 0.4268 0.087 Uiso 1 1 calc R . . . .
C5 C 0.0593(5) 0.0005(6) 0.4180(5) 0.074(2) Uani 1 1 d . U . . .
H5 H 0.0547 0.0035 0.3866 0.089 Uiso 1 1 calc R . . . .
C6 C 0.0915(5) 0.0302(5) 0.4393(5) 0.069(2) Uani 1 1 d . U . . .
H6 H 0.1070 0.0535 0.4224 0.083 Uiso 1 1 calc R . . . .
C7 C 0.1395(4) 0.1207(4) 0.4893(3) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.1048(4) 0.1517(4) 0.5002(4) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.0817 0.1404 0.5185 0.058 Uiso 1 1 calc R . . . .
C9 C 0.1041(5) 0.1990(5) 0.4843(4) 0.061(4) Uani 1 1 d . . . . .
H9 H 0.0807 0.2195 0.4925 0.073 Uiso 1 1 calc R . . . .
C10 C 0.1371(5) 0.2165(5) 0.4568(4) 0.059(4) Uani 1 1 d . . . . .
H10 H 0.1364 0.2486 0.4460 0.071 Uiso 1 1 calc R . . . .
C11 C 0.1714(5) 0.1857(5) 0.4454(5) 0.064(4) Uani 1 1 d . . . . .
H11 H 0.1944 0.1973 0.4272 0.077 Uiso 1 1 calc R . . . .
C12 C 0.1723(4) 0.1374(4) 0.4607(4) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.1951 0.1166 0.4516 0.061 Uiso 1 1 calc R . . . .
C13 C 0.1267(4) 0.0689(4) 0.5712(3) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.0945 0.0707 0.5722 0.051 Uiso 1 1 calc R . . . .
H13B H 0.1381 0.1003 0.5812 0.051 Uiso 1 1 calc R . . . .
C14 C 0.0958(5) -0.0050(6) 0.6367(4) 0.066(2) Uani 1 1 d . U . . .
C15 C 0.0930(5) -0.0552(6) 0.6421(5) 0.073(2) Uani 1 1 d . U . . .
H15 H 0.1155 -0.0753 0.6308 0.087 Uiso 1 1 calc R . . . .
C16 C 0.0555(5) -0.0763(7) 0.6650(5) 0.078(2) Uani 1 1 d . U . . .
H16 H 0.0531 -0.1101 0.6685 0.094 Uiso 1 1 calc R . . . .
C17 C 0.0228(6) -0.0454(6) 0.6819(5) 0.078(2) Uani 1 1 d . U . . .
H17 H -0.0013 -0.0588 0.6974 0.094 Uiso 1 1 calc R . . . .
C18 C 0.0253(5) 0.0034(7) 0.6765(5) 0.075(2) Uani 1 1 d . U . . .
H18 H 0.0029 0.0233 0.6880 0.090 Uiso 1 1 calc R . . . .
C19 C 0.0614(5) 0.0242(6) 0.6537(5) 0.070(2) Uani 1 1 d . U . . .
H19 H 0.0626 0.0580 0.6498 0.084 Uiso 1 1 calc R . . . .
C20 C 0.1669(4) 0.0576(4) 0.6595(3) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.2012(5) 0.0373(5) 0.6846(4) 0.059(4) Uani 1 1 d . . . . .
H21 H 0.2123 0.0066 0.6768 0.071 Uiso 1 1 calc R . . . .
C22 C 0.2187(5) 0.0622(7) 0.7207(5) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.2412 0.0478 0.7379 0.090 Uiso 1 1 calc R . . . .
C23 C 0.2040(6) 0.1077(6) 0.7321(5) 0.075(5) Uani 1 1 d . . . . .
H23 H 0.2168 0.1246 0.7563 0.091 Uiso 1 1 calc R . . . .
C24 C 0.1710(6) 0.1277(5) 0.7082(5) 0.069(4) Uani 1 1 d . . . . .
H24 H 0.1608 0.1588 0.7160 0.083 Uiso 1 1 calc R . . . .
C25 C 0.1513(5) 0.1027(5) 0.6715(4) 0.056(3) Uani 1 1 d . . . . .
H25 H 0.1279 0.1167 0.6555 0.067 Uiso 1 1 calc R . . . .
C26 C 0.1645(4) -0.2063(4) 0.4431(4) 0.043(3) Uani 1 1 d . . . . .
C27 C 0.2074(5) -0.2237(5) 0.4521(4) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.2267 -0.2047 0.4695 0.066 Uiso 1 1 calc R . . . .
C28 C 0.2216(5) -0.2680(5) 0.4358(5) 0.069(4) Uani 1 1 d . . . . .
H28 H 0.2503 -0.2786 0.4421 0.083 Uiso 1 1 calc R . . . .
C29 C 0.1938(6) -0.2964(5) 0.4107(5) 0.068(4) Uani 1 1 d . . . . .
H29 H 0.2037 -0.3263 0.3994 0.081 Uiso 1 1 calc R . . . .
C30 C 0.1523(6) -0.2814(5) 0.4019(5) 0.068(4) Uani 1 1 d . . . . .
H30 H 0.1335 -0.3011 0.3846 0.082 Uiso 1 1 calc R . . . .
C31 C 0.1369(5) -0.2371(5) 0.4182(4) 0.058(3) Uani 1 1 d . . . . .
H31 H 0.1077 -0.2279 0.4126 0.069 Uiso 1 1 calc R . . . .
C32 C 0.0949(4) -0.1583(5) 0.4921(4) 0.058(2) Uani 1 1 d . U . . .
C33 C 0.0564(4) -0.1686(5) 0.4677(5) 0.061(2) Uani 1 1 d . U . . .
H33 H 0.0568 -0.1685 0.4358 0.074 Uiso 1 1 calc R . . . .
C34 C 0.0181(5) -0.1789(5) 0.4904(5) 0.067(2) Uani 1 1 d . U . . .
H34 H -0.0077 -0.1859 0.4741 0.081 Uiso 1 1 calc R . . . .
C35 C 0.0173(5) -0.1790(6) 0.5372(5) 0.070(2) Uani 1 1 d . U . . .
H35 H -0.0091 -0.1861 0.5523 0.084 Uiso 1 1 calc R . . . .
C36 C 0.0544(5) -0.1691(6) 0.5620(5) 0.068(2) Uani 1 1 d . U . . .
H36 H 0.0536 -0.1695 0.5938 0.082 Uiso 1 1 calc R . . . .
C37 C 0.0925(5) -0.1585(5) 0.5396(5) 0.062(2) Uani 1 1 d . U . . .
H37 H 0.1178 -0.1512 0.5565 0.075 Uiso 1 1 calc R . . . .
C38 C 0.1331(4) -0.1119(4) 0.4136(4) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.1187 -0.1332 0.3914 0.052 Uiso 1 1 calc R . . . .
H38B H 0.1119 -0.0868 0.4223 0.052 Uiso 1 1 calc R . . . .
C39 C 0.2113(5) -0.1320(5) 0.3582(4) 0.060(2) Uani 1 1 d . U . . .
C40 C 0.1892(5) -0.1704(5) 0.3370(4) 0.064(2) Uani 1 1 d . U . . .
H40 H 0.1583 -0.1718 0.3374 0.077 Uiso 1 1 calc R . . . .
C41 C 0.2139(6) -0.2067(5) 0.3150(4) 0.069(2) Uani 1 1 d . U . . .
H41 H 0.1997 -0.2334 0.3017 0.083 Uiso 1 1 calc R . . . .
C42 C 0.2590(6) -0.2030(6) 0.3132(5) 0.072(2) Uani 1 1 d . U . . .
H42 H 0.2752 -0.2272 0.2982 0.086 Uiso 1 1 calc R . . . .
C43 C 0.2807(6) -0.1647(5) 0.3329(5) 0.071(2) Uani 1 1 d . U . . .
H43 H 0.3115 -0.1625 0.3311 0.086 Uiso 1 1 calc R . . . .
C44 C 0.2561(5) -0.1287(5) 0.3558(4) 0.066(2) Uani 1 1 d . U . . .
H44 H 0.2706 -0.1025 0.3695 0.079 Uiso 1 1 calc R . . . .
C45 C 0.1572(5) -0.0457(5) 0.3414(4) 0.064(2) Uani 1 1 d . U . . .
C46 C 0.1234(5) -0.0626(5) 0.3139(4) 0.067(2) Uani 1 1 d . U . . .
H46 H 0.1113 -0.0935 0.3187 0.081 Uiso 1 1 calc R . . . .
C47 C 0.1075(6) -0.0330(5) 0.2789(5) 0.071(2) Uani 1 1 d . U . . .
H47 H 0.0837 -0.0435 0.2612 0.085 Uiso 1 1 calc R . . . .
C48 C 0.1261(6) 0.0104(5) 0.2705(5) 0.073(2) Uani 1 1 d . U . . .
H48 H 0.1155 0.0298 0.2467 0.088 Uiso 1 1 calc R . . . .
C49 C 0.1615(6) 0.0270(5) 0.2973(5) 0.073(2) Uani 1 1 d . U . . .
H49 H 0.1749 0.0569 0.2909 0.087 Uiso 1 1 calc R . . . .
C50 C 0.1761(5) -0.0011(5) 0.3328(4) 0.068(2) Uani 1 1 d . U . . .
H50 H 0.1991 0.0102 0.3514 0.082 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0400(2) 0.1489(3) 0.6159(2) 0.136(2) Uani 1 1 d . . . . .
Cl2 Cl 0.1666(6) 0.3034(5) 0.3595(4) 0.328(9) Uani 1 1 d . . . . .
Cl3 Cl 0.1732(5) 0.3631(7) 0.2886(4) 0.366(10) Uani 1 1 d . . . . .
C51 C 0.1970(8) 0.3447(8) 0.3326(6) 0.109(7) Uani 1 1 d . . . . .
H51A H 0.2024 0.3722 0.3528 0.131 Uiso 1 1 calc R . . . .
H51B H 0.2254 0.3305 0.3244 0.131 Uiso 1 1 calc R . . . .


_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 Au1 2.6236(8) 6_545 ?
Au1 Au2 2.7894(6) 6_545 ?
Au1 Au2 2.6752(5) . ?
Au1 Au3 2.9396(5) . ?
Au1 S1 2.586(3) . ?
Au1 P1 2.323(3) . ?
Au2 Au1 2.7894(6) 6_545 ?
Au2 Au2 2.8214(8) 6_545 ?
Au2 Au4 2.9927(6) . ?
Au2 P4 2.283(3) . ?
Au3 Au4 3.1134(6) . ?
Au3 S1 2.291(3) 6_545 ?
Au3 P2 2.258(3) . ?
Au4 S1 2.291(3) 6_545 ?
Au4 P3 2.258(3) . ?
S1 Au3 2.291(3) 6_545 ?
S1 Au4 2.292(3) 6_545 ?
P1 C1 1.802(14) . ?
P1 C7 1.802(10) . ?
P1 C13 1.823(10) . ?
P2 C13 1.844(11) . ?
P2 C14 1.788(14) . ?
P2 C20 1.802(11) . ?
P3 C26 1.784(11) . ?
P3 C32 1.804(13) . ?
P3 C38 1.833(11) . ?
P4 C38 1.815(12) . ?
P4 C39 1.828(13) . ?
P4 C45 1.815(13) . ?
C1 C2 1.369(19) . ?
C1 C6 1.368(18) . ?
C2 C3 1.417(19) . ?
C3 C4 1.317(19) . ?
C4 C5 1.32(2) . ?
C5 C6 1.409(19) . ?
C7 C8 1.381(15) . ?
C7 C12 1.370(16) . ?
C8 C9 1.373(17) . ?
C9 C10 1.363(18) . ?
C10 C11 1.373(19) . ?
C11 C12 1.392(17) . ?
C14 C15 1.38(2) . ?
C14 C19 1.40(2) . ?
C15 C16 1.436(19) . ?
C16 C17 1.38(2) . ?
C17 C18 1.34(2) . ?
C18 C19 1.396(19) . ?
C20 C21 1.383(16) . ?
C20 C25 1.363(16) . ?
C21 C22 1.362(18) . ?
C22 C23 1.36(2) . ?
C23 C24 1.33(2) . ?
C24 C25 1.402(18) . ?
C26 C27 1.402(17) . ?
C26 C31 1.386(17) . ?
C27 C28 1.366(17) . ?
C28 C29 1.36(2) . ?
C29 C30 1.34(2) . ?
C30 C31 1.377(18) . ?
C32 C33 1.391(18) . ?
C32 C37 1.389(18) . ?
C33 C34 1.361(18) . ?
C34 C35 1.365(18) . ?
C35 C36 1.360(19) . ?
C36 C37 1.350(18) . ?
C39 C40 1.386(19) . ?
C39 C44 1.35(2) . ?
C40 C41 1.398(18) . ?
C41 C42 1.36(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.403(19) . ?
C45 C46 1.376(19) . ?
C45 C50 1.368(19) . ?
C46 C47 1.387(17) . ?
C47 C48 1.33(2) . ?
C48 C49 1.39(2) . ?
C49 C50 1.364(17) . ?
Cl2 C51 1.65(2) . ?
Cl3 C51 1.55(2) . ?

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
Au1 Au1 Au2 63.521(15) 6_545 . ?
Au1 Au1 Au2 59.148(14) 6_545 6_545 ?
Au1 Au1 Au3 79.369(15) 6_545 . ?
Au2 Au1 Au2 62.127(18) . 6_545 ?
Au2 Au1 Au3 100.724(17) . . ?
Au2 Au1 Au3 138.515(19) 6_545 . ?
S1 Au1 Au1 92.57(6) . 6_545 ?
S1 Au1 Au2 153.32(7) . . ?
S1 Au1 Au2 96.27(6) . 6_545 ?
S1 Au1 Au3 85.16(6) . . ?
P1 Au1 Au1 162.63(7) . 6_545 ?
P1 Au1 Au2 108.73(7) . . ?
P1 Au1 Au2 133.04(7) . 6_545 ?
P1 Au1 Au3 87.35(7) . . ?
P1 Au1 S1 97.45(9) . . ?
Au1 Au2 Au1 57.337(17) . 6_545 ?
Au1 Au2 Au2 56.955(14) 6_545 6_545 ?
Au1 Au2 Au2 60.924(14) . 6_545 ?
Au1 Au2 Au4 73.708(15) 6_545 . ?
Au1 Au2 Au4 87.883(16) . . ?
Au2 Au2 Au4 130.129(15) 6_545 . ?
P4 Au2 Au1 148.06(8) . . ?
P4 Au2 Au1 150.97(7) . 6_545 ?
P4 Au2 Au2 136.90(7) . 6_545 ?
P4 Au2 Au4 90.35(7) . . ?
Au1 Au3 Au4 81.160(14) . . ?
S1 Au3 Au1 91.24(6) 6_545 . ?
S1 Au3 Au4 47.21(7) 6_545 . ?
P2 Au3 Au1 92.00(7) . . ?
P2 Au3 Au4 136.78(8) . . ?
P2 Au3 S1 175.32(10) . 6_545 ?
Au2 Au4 Au3 90.231(15) . . ?
S1 Au4 Au2 97.69(7) 6_545 . ?
S1 Au4 Au3 47.19(7) 6_545 . ?
P3 Au4 Au2 89.86(7) . . ?
P3 Au4 Au3 134.73(8) . . ?
P3 Au4 S1 172.31(10) . 6_545 ?
Au3 S1 Au1 93.60(9) 6_545 . ?
Au3 S1 Au4 85.60(10) 6_545 6_545 ?
Au4 S1 Au1 90.55(9) 6_545 . ?
C1 P1 Au1 117.8(5) . . ?
C1 P1 C13 106.5(6) . . ?
C7 P1 Au1 111.4(4) . . ?
C7 P1 C1 106.4(6) . . ?
C7 P1 C13 101.5(5) . . ?
C13 P1 Au1 111.9(4) . . ?
C13 P2 Au3 115.3(4) . . ?
C14 P2 Au3 114.5(6) . . ?
C14 P2 C13 107.6(6) . . ?
C14 P2 C20 103.4(6) . . ?
C20 P2 Au3 111.4(4) . . ?
C20 P2 C13 103.6(5) . . ?
C26 P3 Au4 113.1(4) . . ?
C26 P3 C32 105.5(6) . . ?
C26 P3 C38 105.4(5) . . ?
C32 P3 Au4 112.6(4) . . ?
C32 P3 C38 103.8(6) . . ?
C38 P3 Au4 115.6(4) . . ?
C38 P4 Au2 109.4(4) . . ?
C38 P4 C39 106.0(6) . . ?
C39 P4 Au2 117.2(5) . . ?
C45 P4 Au2 113.1(5) . . ?
C45 P4 C38 104.5(6) . . ?
C45 P4 C39 105.8(6) . . ?
C2 C1 P1 122.3(10) . . ?
C6 C1 P1 119.9(12) . . ?
C6 C1 C2 117.7(14) . . ?
C1 C2 C3 120.5(13) . . ?
C4 C3 C2 120.1(15) . . ?
C5 C4 C3 120.4(15) . . ?
C4 C5 C6 121.6(15) . . ?
C1 C6 C5 119.5(15) . . ?
C8 C7 P1 122.3(9) . . ?
C12 C7 P1 119.0(8) . . ?
C12 C7 C8 118.7(10) . . ?
C9 C8 C7 120.7(12) . . ?
C10 C9 C8 121.2(12) . . ?
C9 C10 C11 118.3(12) . . ?
C10 C11 C12 121.2(13) . . ?
C7 C12 C11 119.7(11) . . ?
P1 C13 P2 116.5(6) . . ?
C15 C14 P2 120.3(12) . . ?
C15 C14 C19 118.7(14) . . ?
C19 C14 P2 120.8(12) . . ?
C14 C15 C16 119.9(16) . . ?
C17 C16 C15 118.7(16) . . ?
C18 C17 C16 121.5(16) . . ?
C17 C18 C19 120.2(17) . . ?
C18 C19 C14 121.0(16) . . ?
C21 C20 P2 117.5(9) . . ?
C25 C20 P2 123.7(9) . . ?
C25 C20 C21 118.8(11) . . ?
C22 C21 C20 120.0(13) . . ?
C23 C22 C21 121.3(15) . . ?
C24 C23 C22 119.4(14) . . ?
C23 C24 C25 120.9(14) . . ?
C20 C25 C24 119.6(13) . . ?
C27 C26 P3 119.9(9) . . ?
C31 C26 P3 123.6(10) . . ?
C31 C26 C27 116.4(11) . . ?
C28 C27 C26 121.4(13) . . ?
C29 C28 C27 120.2(14) . . ?
C30 C29 C28 120.2(13) . . ?
C29 C30 C31 121.0(14) . . ?
C30 C31 C26 120.8(13) . . ?
C33 C32 P3 122.3(10) . . ?
C37 C32 P3 119.7(10) . . ?
C37 C32 C33 117.9(12) . . ?
C34 C33 C32 119.8(13) . . ?
C33 C34 C35 120.2(14) . . ?
C36 C35 C34 121.3(14) . . ?
C37 C36 C35 118.8(14) . . ?
C36 C37 C32 122.0(14) . . ?
P4 C38 P3 113.1(6) . . ?
C40 C39 P4 121.0(12) . . ?
C44 C39 P4 118.4(11) . . ?
C44 C39 C40 120.5(13) . . ?
C39 C40 C41 119.0(15) . . ?
C42 C41 C40 119.8(15) . . ?
C43 C42 C41 121.3(15) . . ?
C42 C43 C44 119.1(16) . . ?
C39 C44 C43 120.3(15) . . ?
C46 C45 P4 121.9(11) . . ?
C50 C45 P4 118.0(11) . . ?
C50 C45 C46 119.9(12) . . ?
C45 C46 C47 119.4(14) . . ?
C48 C47 C46 120.5(15) . . ?
C47 C48 C49 120.3(13) . . ?
C50 C49 C48 119.5(15) . . ?
C49 C50 C45 120.3(15) . . ?
Cl3 C51 Cl2 111.2(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.766
# start Validation Reply Form
_vrf_PLAT910_SD_Au2_293K         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: Theta min = 3.278 deg. The theta value of 
the missing reflections are less than 3.278 deg. and
therefore reflections were excluded. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_SD_Au2_273K
_database_code_depnum_ccdc_archive 'CCDC 1577880'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H88 Au8 P8 S2, 2(Cl), 2(C H2 Cl2)'
_chemical_formula_sum            'C102 H92 Au8 Cl6 P8 S2'
_chemical_formula_weight         3418.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         AuPSCH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.1847(7)
_cell_length_b                   27.3736(7)
_cell_length_c                   29.2444(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24163.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14636
_cell_measurement_temperature    273.00(12)
_cell_measurement_theta_max      29.2310
_cell_measurement_theta_min      3.5200
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    9.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59897
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      273.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   3.00   1.00   30.00    --    5.65 -47.00 152.00   55
  2  ω    -24.00  29.00   1.00   30.00    --   -4.48 -99.00 -60.00   53
  3  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00-180.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134331000
_diffrn_orient_matrix_UB_12      0.0107130000
_diffrn_orient_matrix_UB_13      0.0171686000
_diffrn_orient_matrix_UB_21      0.0190672000
_diffrn_orient_matrix_UB_22      0.0103768000
_diffrn_orient_matrix_UB_23      0.0102333000
_diffrn_orient_matrix_UB_31      -0.0026128000
_diffrn_orient_matrix_UB_32      0.0211916000
_diffrn_orient_matrix_UB_33      -0.0137122000
_diffrn_oxdiff_ac3_digest_frames 
;
01d11c9f75440fee5af2b55e4ed9b747c9000258528
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01edacb223e0f827eaa70d05b7e14506abca27
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9260
_reflns_number_total             12245
_reflns_odcompleteness_completeness 79.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.72
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.405
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         12245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+391.5118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21542(2) 0.02926(2) 0.50682(2) 0.02924(8) Uani 1 1 d . . . . .
Au2 Au 0.21851(2) -0.03821(2) 0.44038(2) 0.03479(9) Uani 1 1 d . . . . .
Au3 Au 0.19509(2) -0.03252(2) 0.58659(2) 0.03386(8) Uani 1 1 d . . . . .
Au4 Au 0.19837(2) -0.11367(2) 0.51178(2) 0.03351(8) Uani 1 1 d . . . . .
S1 S 0.25137(7) 0.08799(7) 0.56581(6) 0.0335(4) Uani 1 1 d . . . . .
P1 P 0.14334(7) 0.05908(8) 0.51197(6) 0.0305(4) Uani 1 1 d . . . . .
P2 P 0.14466(8) 0.02189(8) 0.61310(7) 0.0346(5) Uani 1 1 d . . . . .
P3 P 0.14775(8) -0.14798(8) 0.46457(7) 0.0341(5) Uani 1 1 d . . . . .
P4 P 0.18113(8) -0.08325(8) 0.38701(7) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.0992(3) 0.0240(3) 0.4854(3) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.0755(4) -0.0108(4) 0.5084(4) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.0807 -0.0157 0.5394 0.072 Uiso 1 1 calc R . . . .
C3 C 0.0433(4) -0.0391(4) 0.4859(5) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.0274 -0.0626 0.5019 0.086 Uiso 1 1 calc R . . . .
C4 C 0.0357(4) -0.0320(5) 0.4409(5) 0.075(4) Uani 1 1 d . . . . .
H4 H 0.0136 -0.0498 0.4262 0.090 Uiso 1 1 calc R . . . .
C5 C 0.0597(5) 0.0003(6) 0.4174(4) 0.091(4) Uani 1 1 d . . . . .
H5 H 0.0554 0.0036 0.3861 0.109 Uiso 1 1 calc R . . . .
C6 C 0.0914(4) 0.0292(4) 0.4394(3) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.1073 0.0522 0.4228 0.081 Uiso 1 1 calc R . . . .
C7 C 0.1390(3) 0.1204(3) 0.4891(2) 0.0351(19) Uani 1 1 d . . . . .
C8 C 0.1047(3) 0.1519(3) 0.5003(3) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.0817 0.1410 0.5188 0.053 Uiso 1 1 calc R . . . .
C9 C 0.1043(4) 0.1991(3) 0.4844(3) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.0813 0.2199 0.4929 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1368(4) 0.2160(4) 0.4567(3) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.1358 0.2478 0.4456 0.066 Uiso 1 1 calc R . . . .
C11 C 0.1713(4) 0.1856(4) 0.4453(4) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.1943 0.1970 0.4271 0.078 Uiso 1 1 calc R . . . .
C12 C 0.1718(3) 0.1375(3) 0.4613(3) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.1948 0.1168 0.4528 0.057 Uiso 1 1 calc R . . . .
C13 C 0.1268(3) 0.0688(3) 0.5713(3) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.0947 0.0709 0.5723 0.047 Uiso 1 1 calc R . . . .
H13B H 0.1384 0.1001 0.5811 0.047 Uiso 1 1 calc R . . . .
C14 C 0.0957(3) -0.0053(3) 0.6367(3) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.0930(4) -0.0556(4) 0.6423(4) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.1154 -0.0757 0.6310 0.082 Uiso 1 1 calc R . . . .
C16 C 0.0561(6) -0.0760(6) 0.6650(5) 0.100(5) Uani 1 1 d . . . . .
H16 H 0.0544 -0.1097 0.6683 0.120 Uiso 1 1 calc R . . . .
C17 C 0.0231(5) -0.0476(7) 0.6823(4) 0.092(5) Uani 1 1 d . . . . .
H17 H -0.0007 -0.0618 0.6975 0.110 Uiso 1 1 calc R . . . .
C18 C 0.0251(4) 0.0012(7) 0.6771(4) 0.080(4) Uani 1 1 d . . . . .
H18 H 0.0025 0.0207 0.6887 0.096 Uiso 1 1 calc R . . . .
C19 C 0.0611(4) 0.0231(4) 0.6544(3) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.0620 0.0569 0.6510 0.073 Uiso 1 1 calc R . . . .
C20 C 0.1671(3) 0.0575(3) 0.6600(3) 0.0361(19) Uani 1 1 d . . . . .
C21 C 0.2014(3) 0.0375(4) 0.6851(3) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.2123 0.0069 0.6772 0.064 Uiso 1 1 calc R . . . .
C22 C 0.2195(4) 0.0618(5) 0.7211(4) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.2421 0.0476 0.7381 0.081 Uiso 1 1 calc R . . . .
C23 C 0.2041(4) 0.1079(5) 0.7321(4) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.2170 0.1251 0.7562 0.085 Uiso 1 1 calc R . . . .
C24 C 0.1706(5) 0.1280(4) 0.7083(3) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.1602 0.1589 0.7160 0.081 Uiso 1 1 calc R . . . .
C25 C 0.1515(4) 0.1026(3) 0.6719(3) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.1280 0.1164 0.6558 0.063 Uiso 1 1 calc R . . . .
C26 C 0.1650(3) -0.2063(3) 0.4431(3) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.2081(3) -0.2234(4) 0.4521(3) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.2275 -0.2042 0.4691 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2219(4) -0.2683(4) 0.4359(4) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.2505 -0.2792 0.4421 0.082 Uiso 1 1 calc R . . . .
C29 C 0.1935(4) -0.2968(4) 0.4107(4) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.2031 -0.3267 0.3994 0.073 Uiso 1 1 calc R . . . .
C30 C 0.1519(4) -0.2816(3) 0.4023(4) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.1328 -0.3013 0.3854 0.076 Uiso 1 1 calc R . . . .
C31 C 0.1370(3) -0.2367(3) 0.4186(3) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.1080 -0.2270 0.4129 0.064 Uiso 1 1 calc R . . . .
C32 C 0.0952(3) -0.1581(3) 0.4922(3) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.0563(3) -0.1683(4) 0.4680(3) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.0567 -0.1677 0.4362 0.064 Uiso 1 1 calc R . . . .
C34 C 0.0177(4) -0.1792(4) 0.4903(4) 0.068(3) Uani 1 1 d . . . . .
H34 H -0.0079 -0.1866 0.4739 0.082 Uiso 1 1 calc R . . . .
C35 C 0.0172(4) -0.1791(5) 0.5374(4) 0.082(4) Uani 1 1 d . . . . .
H35 H -0.0090 -0.1863 0.5528 0.098 Uiso 1 1 calc R . . . .
C36 C 0.0547(4) -0.1687(5) 0.5621(4) 0.084(4) Uani 1 1 d . . . . .
H36 H 0.0540 -0.1689 0.5939 0.101 Uiso 1 1 calc R . . . .
C37 C 0.0925(4) -0.1582(4) 0.5399(3) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.1177 -0.1508 0.5569 0.066 Uiso 1 1 calc R . . . .
C38 C 0.1333(3) -0.1122(3) 0.4137(3) 0.041(2) Uani 1 1 d . . . . .
H38A H 0.1191 -0.1334 0.3916 0.049 Uiso 1 1 calc R . . . .
H38B H 0.1122 -0.0871 0.4223 0.049 Uiso 1 1 calc R . . . .
C39 C 0.2114(3) -0.1320(3) 0.3582(3) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.1891(4) -0.1705(3) 0.3373(3) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.1583 -0.1723 0.3378 0.063 Uiso 1 1 calc R . . . .
C41 C 0.2150(6) -0.2072(4) 0.3150(4) 0.079(4) Uani 1 1 d . . . . .
H41 H 0.2015 -0.2342 0.3019 0.095 Uiso 1 1 calc R . . . .
C42 C 0.2609(6) -0.2019(6) 0.3132(4) 0.087(5) Uani 1 1 d . . . . .
H42 H 0.2778 -0.2250 0.2979 0.104 Uiso 1 1 calc R . . . .
C43 C 0.2809(5) -0.1641(5) 0.3332(4) 0.080(4) Uani 1 1 d . . . . .
H43 H 0.3116 -0.1615 0.3322 0.096 Uiso 1 1 calc R . . . .
C44 C 0.2565(4) -0.1289(4) 0.3554(3) 0.061(3) Uani 1 1 d . . . . .
H44 H 0.2709 -0.1025 0.3687 0.073 Uiso 1 1 calc R . . . .
C45 C 0.1575(3) -0.0464(3) 0.3413(3) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.1231(4) -0.0627(4) 0.3140(3) 0.056(3) Uani 1 1 d . . . . .
H46 H 0.1105 -0.0932 0.3193 0.067 Uiso 1 1 calc R . . . .
C47 C 0.1073(4) -0.0335(5) 0.2788(3) 0.070(3) Uani 1 1 d . . . . .
H47 H 0.0837 -0.0439 0.2608 0.084 Uiso 1 1 calc R . . . .
C48 C 0.1270(5) 0.0108(5) 0.2709(4) 0.079(4) Uani 1 1 d . . . . .
H48 H 0.1168 0.0302 0.2470 0.095 Uiso 1 1 calc R . . . .
C49 C 0.1613(5) 0.0272(4) 0.2973(4) 0.081(4) Uani 1 1 d . . . . .
H49 H 0.1743 0.0573 0.2910 0.098 Uiso 1 1 calc R . . . .
C50 C 0.1768(4) -0.0005(4) 0.3333(3) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.1995 0.0109 0.3518 0.073 Uiso 1 1 calc R . . . .
Cl1 Cl 0.03951(15) 0.14873(17) 0.61581(15) 0.1159(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1673(4) 0.3036(4) 0.3599(3) 0.297(6) Uani 1 1 d . . . . .
Cl3 Cl 0.1740(4) 0.3640(5) 0.2887(3) 0.334(7) Uani 1 1 d . . . . .
C51 C 0.1968(6) 0.3449(5) 0.3329(5) 0.098(5) Uani 1 1 d . . . . .
H51A H 0.2021 0.3722 0.3532 0.118 Uiso 1 1 calc R . . . .
H51B H 0.2253 0.3309 0.3249 0.118 Uiso 1 1 calc R . . . .


_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 Au1 2.6312(6) 6_545 ?
Au1 Au2 2.7949(4) 6_545 ?
Au1 Au2 2.6825(4) . ?
Au1 Au3 2.9461(4) . ?
Au1 S1 2.596(2) . ?
Au1 P1 2.329(2) . ?
Au2 Au1 2.7950(4) 6_545 ?
Au2 Au2 2.8266(6) 6_545 ?
Au2 Au4 2.9995(4) . ?
Au2 P4 2.286(2) . ?
Au3 Au4 3.1196(4) . ?
Au3 S1 2.299(2) 6_545 ?
Au3 P2 2.266(2) . ?
Au4 S1 2.301(2) 6_545 ?
Au4 P3 2.263(2) . ?
S1 Au3 2.299(2) 6_545 ?
S1 Au4 2.301(2) 6_545 ?
P1 C1 1.818(9) . ?
P1 C7 1.811(8) . ?
P1 C13 1.825(8) . ?
P2 C13 1.852(8) . ?
P2 C14 1.794(9) . ?
P2 C20 1.816(8) . ?
P3 C26 1.793(8) . ?
P3 C32 1.802(9) . ?
P3 C38 1.833(8) . ?
P4 C38 1.822(9) . ?
P4 C39 1.824(9) . ?
P4 C45 1.820(9) . ?
C1 C2 1.369(13) . ?
C1 C6 1.371(12) . ?
C2 C3 1.405(15) . ?
C3 C4 1.349(17) . ?
C4 C5 1.334(18) . ?
C5 C6 1.398(16) . ?
C7 C8 1.387(12) . ?
C7 C12 1.365(12) . ?
C8 C9 1.373(13) . ?
C9 C10 1.353(14) . ?
C10 C11 1.374(15) . ?
C11 C12 1.397(13) . ?
C14 C15 1.387(14) . ?
C14 C19 1.400(14) . ?
C15 C16 1.412(17) . ?
C16 C17 1.36(2) . ?
C17 C18 1.35(2) . ?
C18 C19 1.410(16) . ?
C20 C21 1.381(13) . ?
C20 C25 1.367(12) . ?
C21 C22 1.359(13) . ?
C22 C23 1.382(16) . ?
C23 C24 1.346(17) . ?
C24 C25 1.395(14) . ?
C26 C27 1.409(13) . ?
C26 C31 1.385(13) . ?
C27 C28 1.381(13) . ?
C28 C29 1.374(16) . ?
C29 C30 1.346(15) . ?
C30 C31 1.392(13) . ?
C32 C33 1.398(13) . ?
C32 C37 1.399(12) . ?
C33 C34 1.369(14) . ?
C34 C35 1.379(16) . ?
C35 C36 1.372(17) . ?
C36 C37 1.344(15) . ?
C39 C40 1.392(13) . ?
C39 C44 1.366(14) . ?
C40 C41 1.430(15) . ?
C41 C42 1.393(19) . ?
C42 C43 1.333(19) . ?
C43 C44 1.375(15) . ?
C45 C46 1.384(13) . ?
C45 C50 1.405(13) . ?
C46 C47 1.388(14) . ?
C47 C48 1.370(17) . ?
C48 C49 1.369(18) . ?
C49 C50 1.378(14) . ?
Cl2 C51 1.643(17) . ?
Cl3 C51 1.554(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au1 Au1 Au2 63.461(11) 6_545 . ?
Au1 Au1 Au2 59.162(11) 6_545 6_545 ?
Au1 Au1 Au3 79.380(11) 6_545 . ?
Au2 Au1 Au2 62.095(14) . 6_545 ?
Au2 Au1 Au3 100.694(13) . . ?
Au2 Au1 Au3 138.541(15) 6_545 . ?
S1 Au1 Au1 92.61(5) . 6_545 ?
S1 Au1 Au2 153.29(5) . . ?
S1 Au1 Au2 96.29(5) . 6_545 ?
S1 Au1 Au3 85.20(5) . . ?
P1 Au1 Au1 162.66(6) . 6_545 ?
P1 Au1 Au2 108.70(5) . . ?
P1 Au1 Au2 132.91(5) . 6_545 ?
P1 Au1 Au3 87.44(5) . . ?
P1 Au1 S1 97.50(7) . . ?
Au1 Au2 Au1 57.375(13) . 6_545 ?
Au1 Au2 Au2 60.904(10) . 6_545 ?
Au1 Au2 Au2 56.997(11) 6_545 6_545 ?
Au1 Au2 Au4 87.873(12) . . ?
Au1 Au2 Au4 73.800(11) 6_545 . ?
Au2 Au2 Au4 130.239(12) 6_545 . ?
P4 Au2 Au1 150.90(6) . 6_545 ?
P4 Au2 Au1 148.04(6) . . ?
P4 Au2 Au2 136.96(5) . 6_545 ?
P4 Au2 Au4 90.22(5) . . ?
Au1 Au3 Au4 81.189(11) . . ?
S1 Au3 Au1 91.34(5) 6_545 . ?
S1 Au3 Au4 47.32(5) 6_545 . ?
P2 Au3 Au1 91.92(5) . . ?
P2 Au3 Au4 136.81(6) . . ?
P2 Au3 S1 175.20(7) . 6_545 ?
Au2 Au4 Au3 90.243(11) . . ?
S1 Au4 Au2 97.70(5) 6_545 . ?
S1 Au4 Au3 47.28(5) 6_545 . ?
P3 Au4 Au2 89.88(5) . . ?
P3 Au4 Au3 134.58(6) . . ?
P3 Au4 S1 172.28(7) . 6_545 ?
Au3 S1 Au1 93.46(7) 6_545 . ?
Au3 S1 Au4 85.41(7) 6_545 6_545 ?
Au4 S1 Au1 90.48(6) 6_545 . ?
C1 P1 Au1 118.2(3) . . ?
C1 P1 C13 106.4(4) . . ?
C7 P1 Au1 111.6(3) . . ?
C7 P1 C1 106.1(4) . . ?
C7 P1 C13 101.4(4) . . ?
C13 P1 Au1 111.6(3) . . ?
C13 P2 Au3 115.2(3) . . ?
C14 P2 Au3 114.4(3) . . ?
C14 P2 C13 107.5(4) . . ?
C14 P2 C20 103.9(4) . . ?
C20 P2 Au3 111.1(3) . . ?
C20 P2 C13 103.6(4) . . ?
C26 P3 Au4 112.8(3) . . ?
C26 P3 C32 105.9(4) . . ?
C26 P3 C38 105.2(4) . . ?
C32 P3 Au4 112.6(3) . . ?
C32 P3 C38 103.7(4) . . ?
C38 P3 Au4 115.7(3) . . ?
C38 P4 Au2 109.4(3) . . ?
C38 P4 C39 106.0(4) . . ?
C39 P4 Au2 117.6(3) . . ?
C45 P4 Au2 113.3(3) . . ?
C45 P4 C38 104.2(4) . . ?
C45 P4 C39 105.3(4) . . ?
C2 C1 P1 122.7(7) . . ?
C2 C1 C6 117.7(9) . . ?
C6 C1 P1 119.4(8) . . ?
C1 C2 C3 120.9(10) . . ?
C4 C3 C2 119.8(12) . . ?
C5 C4 C3 120.2(11) . . ?
C4 C5 C6 120.7(11) . . ?
C1 C6 C5 120.6(11) . . ?
C8 C7 P1 122.9(7) . . ?
C12 C7 P1 119.1(6) . . ?
C12 C7 C8 117.9(8) . . ?
C9 C8 C7 120.8(9) . . ?
C10 C9 C8 121.3(9) . . ?
C9 C10 C11 119.1(9) . . ?
C10 C11 C12 119.9(10) . . ?
C7 C12 C11 121.0(9) . . ?
P1 C13 P2 116.5(4) . . ?
C15 C14 P2 120.3(8) . . ?
C15 C14 C19 117.8(10) . . ?
C19 C14 P2 121.6(8) . . ?
C14 C15 C16 119.5(13) . . ?
C17 C16 C15 121.8(14) . . ?
C18 C17 C16 119.4(13) . . ?
C17 C18 C19 120.7(13) . . ?
C14 C19 C18 120.7(12) . . ?
C21 C20 P2 117.9(7) . . ?
C25 C20 P2 123.2(7) . . ?
C25 C20 C21 118.9(8) . . ?
C22 C21 C20 121.1(10) . . ?
C21 C22 C23 119.6(10) . . ?
C24 C23 C22 120.2(10) . . ?
C23 C24 C25 120.3(11) . . ?
C20 C25 C24 120.0(10) . . ?
C27 C26 P3 119.9(7) . . ?
C31 C26 P3 122.7(7) . . ?
C31 C26 C27 117.4(8) . . ?
C28 C27 C26 120.6(10) . . ?
C29 C28 C27 120.1(11) . . ?
C30 C29 C28 120.4(10) . . ?
C29 C30 C31 120.7(10) . . ?
C26 C31 C30 120.8(10) . . ?
C33 C32 P3 122.9(7) . . ?
C37 C32 P3 119.9(7) . . ?
C37 C32 C33 117.1(9) . . ?
C34 C33 C32 121.2(9) . . ?
C33 C34 C35 118.9(11) . . ?
C36 C35 C34 121.3(11) . . ?
C37 C36 C35 119.4(11) . . ?
C36 C37 C32 122.1(10) . . ?
P4 C38 P3 113.1(5) . . ?
C40 C39 P4 121.0(8) . . ?
C44 C39 P4 118.7(8) . . ?
C44 C39 C40 120.2(9) . . ?
C39 C40 C41 117.7(11) . . ?
C42 C41 C40 119.3(12) . . ?
C43 C42 C41 120.9(12) . . ?
C42 C43 C44 120.6(13) . . ?
C39 C44 C43 121.2(11) . . ?
C46 C45 P4 122.7(7) . . ?
C46 C45 C50 120.2(9) . . ?
C50 C45 P4 117.1(7) . . ?
C45 C46 C47 120.0(10) . . ?
C48 C47 C46 119.1(11) . . ?
C49 C48 C47 121.6(10) . . ?
C48 C49 C50 120.4(11) . . ?
C49 C50 C45 118.7(10) . . ?
Cl3 C51 Cl2 113.1(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.574
_oxdiff_exptl_absorpt_empirical_full_min 0.786
# start Validation Reply Form
_vrf_PLAT910_SD_Au2_273K         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         31 Note  
RESPONSE: Theta min = 3.342 deg. The theta value of 
the missing reflections are less than 3.342 deg. and
therefore reflections were excluded.
;
####################################################################### 
# 
# 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_SD_Au2_183K
_database_code_depnum_ccdc_archive 'CCDC 1577878'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H88 Au8 P8 S2, 2(Cl), 4(C H2 Cl2)'
_chemical_formula_sum            'C104 H96 Au8 Cl10 P8 S2'
_chemical_formula_weight         3587.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         AuPSCH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.9954(10)
_cell_length_b                   27.1880(9)
_cell_length_c                   29.1016(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23732.8(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20039
_cell_measurement_temperature    183.01(10)
_cell_measurement_theta_max      30.6500
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    10.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58728
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   3.00   1.00   30.00    --    5.65 -47.00 152.00   55
  2  ω    -24.00  29.00   1.00   30.00    --   -4.48 -99.00 -60.00   53
  3  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00-180.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142812000
_diffrn_orient_matrix_UB_12      0.0105946000
_diffrn_orient_matrix_UB_13      0.0167050000
_diffrn_orient_matrix_UB_21      0.0187164000
_diffrn_orient_matrix_UB_22      0.0105867000
_diffrn_orient_matrix_UB_23      0.0111451000
_diffrn_orient_matrix_UB_31      -0.0022102000
_diffrn_orient_matrix_UB_32      0.0213495000
_diffrn_orient_matrix_UB_33      -0.0138118000
_diffrn_oxdiff_ac3_digest_frames 
;
01207a567dc8889d0efe15b9eb7d28dd5200025ac35
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01debcc22524fa18dbe9ae22d165935866c2f8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9786
_reflns_number_total             12062
_reflns_odcompleteness_completeness 81.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.53
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.175
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         12062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+649.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C51(H51A,H51B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21500(2) 0.02899(2) 0.50743(2) 0.01895(7) Uani 1 1 d . . . . .
Au2 Au 0.21882(2) -0.03869(2) 0.44054(2) 0.02269(8) Uani 1 1 d . . . . .
Au3 Au 0.19464(2) -0.03313(2) 0.58729(2) 0.02219(8) Uani 1 1 d . . . . .
Au4 Au 0.19844(2) -0.11414(2) 0.51216(2) 0.02203(8) Uani 1 1 d . . . . .
S1 S 0.25088(7) 0.08846(7) 0.56643(6) 0.0224(4) Uani 1 1 d . . . . .
P1 P 0.14242(7) 0.05864(7) 0.51243(6) 0.0204(4) Uani 1 1 d . . . . .
P2 P 0.14364(7) 0.02136(8) 0.61381(6) 0.0226(4) Uani 1 1 d . . . . .
P3 P 0.14757(7) -0.14846(7) 0.46461(7) 0.0223(4) Uani 1 1 d . . . . .
P4 P 0.18142(7) -0.08376(7) 0.38658(7) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.0980(3) 0.0230(3) 0.4854(3) 0.0287(18) Uani 1 1 d . . . . .
C2 C 0.0738(3) -0.0117(3) 0.5092(3) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.0785 -0.0160 0.5405 0.046 Uiso 1 1 calc R . . . .
C3 C 0.0425(3) -0.0404(4) 0.4864(4) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.0267 -0.0643 0.5025 0.055 Uiso 1 1 calc R . . . .
C4 C 0.0347(4) -0.0337(4) 0.4406(4) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.0129 -0.0523 0.4259 0.063 Uiso 1 1 calc R . . . .
C5 C 0.0585(4) -0.0001(5) 0.4166(4) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.0534 0.0037 0.3853 0.069 Uiso 1 1 calc R . . . .
C6 C 0.0906(4) 0.0288(4) 0.4386(3) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.1070 0.0517 0.4219 0.057 Uiso 1 1 calc R . . . .
C7 C 0.1380(3) 0.1204(3) 0.4889(2) 0.0218(16) Uani 1 1 d . . . . .
C8 C 0.1038(3) 0.1526(3) 0.5007(3) 0.0303(19) Uani 1 1 d . . . . .
H8 H 0.0808 0.1416 0.5195 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1034(3) 0.1997(3) 0.4853(3) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.0804 0.2207 0.4937 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1374(3) 0.2165(3) 0.4572(3) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.1372 0.2489 0.4469 0.045 Uiso 1 1 calc R . . . .
C11 C 0.1712(3) 0.1857(4) 0.4444(3) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.1938 0.1969 0.4253 0.053 Uiso 1 1 calc R . . . .
C12 C 0.1715(3) 0.1373(3) 0.4603(3) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.1945 0.1162 0.4517 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1253(3) 0.0681(3) 0.5720(2) 0.0269(18) Uani 1 1 d . . . . .
H13A H 0.0930 0.0697 0.5728 0.032 Uiso 1 1 calc R . . . .
H13B H 0.1364 0.0998 0.5820 0.032 Uiso 1 1 calc R . . . .
C14 C 0.0939(3) -0.0060(3) 0.6386(3) 0.0306(19) Uani 1 1 d . . . . .
C15 C 0.0919(4) -0.0570(4) 0.6431(3) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.1144 -0.0768 0.6312 0.058 Uiso 1 1 calc R . . . .
C16 C 0.0551(5) -0.0779(5) 0.6663(4) 0.071(4) Uani 1 1 d . . . . .
H16 H 0.0532 -0.1119 0.6698 0.085 Uiso 1 1 calc R . . . .
C17 C 0.0217(4) -0.0480(6) 0.6838(4) 0.065(4) Uani 1 1 d . . . . .
H17 H -0.0023 -0.0621 0.6991 0.078 Uiso 1 1 calc R . . . .
C18 C 0.0238(4) 0.0017(5) 0.6787(3) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.0013 0.0216 0.6905 0.065 Uiso 1 1 calc R . . . .
C19 C 0.0597(3) 0.0224(4) 0.6557(3) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.0607 0.0563 0.6517 0.047 Uiso 1 1 calc R . . . .
C20 C 0.1662(3) 0.0575(3) 0.6609(2) 0.0255(18) Uani 1 1 d . . . . .
C21 C 0.2008(3) 0.0368(4) 0.6859(3) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.2112 0.0056 0.6785 0.044 Uiso 1 1 calc R . . . .
C22 C 0.2200(3) 0.0625(4) 0.7218(3) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.2434 0.0486 0.7382 0.054 Uiso 1 1 calc R . . . .
C23 C 0.2047(4) 0.1082(4) 0.7332(3) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.2174 0.1254 0.7575 0.053 Uiso 1 1 calc R . . . .
C24 C 0.1708(4) 0.1283(4) 0.7087(3) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.1608 0.1596 0.7164 0.050 Uiso 1 1 calc R . . . .
C25 C 0.1503(3) 0.1034(3) 0.6724(3) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.1266 0.1175 0.6565 0.041 Uiso 1 1 calc R . . . .
C26 C 0.1649(3) -0.2076(3) 0.4431(3) 0.0262(18) Uani 1 1 d . . . . .
C27 C 0.2085(3) -0.2239(3) 0.4517(3) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.2280 -0.2045 0.4687 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2225(4) -0.2688(4) 0.4347(3) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.2514 -0.2796 0.4407 0.053 Uiso 1 1 calc R . . . .
C29 C 0.1941(4) -0.2974(3) 0.4092(3) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.2039 -0.3274 0.3976 0.052 Uiso 1 1 calc R . . . .
C30 C 0.1514(4) -0.2821(3) 0.4009(4) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.1321 -0.3017 0.3839 0.053 Uiso 1 1 calc R . . . .
C31 C 0.1371(3) -0.2377(3) 0.4177(3) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.1080 -0.2275 0.4119 0.043 Uiso 1 1 calc R . . . .
C32 C 0.0945(3) -0.1590(3) 0.4927(3) 0.0258(17) Uani 1 1 d . . . . .
C33 C 0.0558(3) -0.1691(3) 0.4679(3) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.0562 -0.1682 0.4360 0.040 Uiso 1 1 calc R . . . .
C34 C 0.0168(3) -0.1803(4) 0.4906(3) 0.042(2) Uani 1 1 d . . . . .
H34 H -0.0088 -0.1879 0.4740 0.051 Uiso 1 1 calc R . . . .
C35 C 0.0156(4) -0.1804(4) 0.5378(4) 0.053(3) Uani 1 1 d . . . . .
H35 H -0.0110 -0.1874 0.5530 0.063 Uiso 1 1 calc R . . . .
C36 C 0.0533(4) -0.1701(4) 0.5626(4) 0.051(3) Uani 1 1 d . . . . .
H36 H 0.0526 -0.1709 0.5945 0.061 Uiso 1 1 calc R . . . .
C37 C 0.0921(3) -0.1586(3) 0.5401(3) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.1173 -0.1504 0.5572 0.041 Uiso 1 1 calc R . . . .
C38 C 0.1334(3) -0.1125(3) 0.4129(3) 0.0273(18) Uani 1 1 d . . . . .
H38A H 0.1193 -0.1341 0.3906 0.033 Uiso 1 1 calc R . . . .
H38B H 0.1120 -0.0872 0.4211 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2115(3) -0.1332(3) 0.3577(3) 0.0281(18) Uani 1 1 d . . . . .
C40 C 0.1901(4) -0.1724(3) 0.3370(3) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.1592 -0.1748 0.3380 0.049 Uiso 1 1 calc R . . . .
C41 C 0.2153(5) -0.2087(3) 0.3145(3) 0.049(3) Uani 1 1 d . . . . .
H41 H 0.2010 -0.2353 0.3009 0.059 Uiso 1 1 calc R . . . .
C42 C 0.2605(5) -0.2053(4) 0.3123(4) 0.056(3) Uani 1 1 d . . . . .
H42 H 0.2769 -0.2294 0.2973 0.068 Uiso 1 1 calc R . . . .
C43 C 0.2815(4) -0.1663(5) 0.3323(4) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.3124 -0.1640 0.3306 0.071 Uiso 1 1 calc R . . . .
C44 C 0.2576(4) -0.1297(4) 0.3551(3) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.2724 -0.1033 0.3685 0.051 Uiso 1 1 calc R . . . .
C45 C 0.1583(3) -0.0466(3) 0.3408(3) 0.0276(18) Uani 1 1 d . . . . .
C46 C 0.1243(3) -0.0624(3) 0.3128(3) 0.037(2) Uani 1 1 d . . . . .
H46 H 0.1117 -0.0933 0.3177 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1085(4) -0.0334(4) 0.2775(3) 0.047(3) Uani 1 1 d . . . . .
H47 H 0.0852 -0.0443 0.2591 0.057 Uiso 1 1 calc R . . . .
C48 C 0.1275(4) 0.0118(4) 0.2699(3) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.1170 0.0316 0.2462 0.066 Uiso 1 1 calc R . . . .
C49 C 0.1619(5) 0.0282(4) 0.2968(4) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.1750 0.0586 0.2910 0.068 Uiso 1 1 calc R . . . .
C50 C 0.1774(4) -0.0007(4) 0.3330(3) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.2003 0.0107 0.3519 0.048 Uiso 1 1 calc R . . . .
Cl1 Cl 0.03858(12) 0.14900(13) 0.61630(11) 0.0717(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1673(4) 0.3041(3) 0.3609(3) 0.222(5) Uani 1 1 d . . . . .
Cl3 Cl 0.1729(3) 0.3649(5) 0.2876(3) 0.259(6) Uani 1 1 d . . . . .
C51 C 0.1973(5) 0.3444(5) 0.3320(4) 0.067(4) Uani 1 1 d . . . . .
H51A H 0.2045 0.3717 0.3521 0.080 Uiso 1 1 calc R . . . .
H51B H 0.2251 0.3291 0.3229 0.080 Uiso 1 1 calc R . . . .
Cl4 Cl 0.0902(5) 0.1136(6) 0.3324(5) 0.307(6) Uiso 1 1 d . . . . .
Cl5 Cl 0.0387(6) 0.1947(6) 0.3453(5) 0.335(7) Uiso 1 1 d . . . . .
C52 C 0.0730(9) 0.1595(9) 0.3673(8) 0.148(9) Uiso 1 1 d . . . . .
H52A H 0.0599 0.1451 0.3947 0.177 Uiso 1 1 calc R . . . .
H52B H 0.0988 0.1784 0.3769 0.177 Uiso 1 1 calc R . . . .


_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 Au1 2.6257(6) 6_545 ?
Au1 Au2 2.7927(4) 6_545 ?
Au1 Au2 2.6811(4) . ?
Au1 Au3 2.9371(4) . ?
Au1 S1 2.5926(19) . ?
Au1 P1 2.326(2) . ?
Au2 Au1 2.7927(4) 6_545 ?
Au2 Au2 2.8149(6) 6_545 ?
Au2 Au4 2.9876(4) . ?
Au2 P4 2.286(2) . ?
Au3 Au4 3.1055(4) . ?
Au3 S1 2.303(2) 6_545 ?
Au3 P2 2.265(2) . ?
Au4 S1 2.300(2) 6_545 ?
Au4 P3 2.262(2) . ?
S1 Au3 2.303(2) 6_545 ?
S1 Au4 2.300(2) 6_545 ?
P1 C1 1.825(9) . ?
P1 C7 1.817(8) . ?
P1 C13 1.826(7) . ?
P2 C13 1.844(8) . ?
P2 C14 1.818(9) . ?
P2 C20 1.817(8) . ?
P3 C26 1.803(8) . ?
P3 C32 1.811(8) . ?
P3 C38 1.845(8) . ?
P4 C38 1.809(9) . ?
P4 C39 1.825(9) . ?
P4 C45 1.811(8) . ?
C1 C2 1.377(13) . ?
C1 C6 1.389(12) . ?
C2 C3 1.389(13) . ?
C3 C4 1.364(16) . ?
C4 C5 1.353(17) . ?
C5 C6 1.400(15) . ?
C7 C8 1.392(11) . ?
C7 C12 1.383(12) . ?
C8 C9 1.357(12) . ?
C9 C10 1.385(13) . ?
C10 C11 1.366(13) . ?
C11 C12 1.396(13) . ?
C14 C15 1.393(14) . ?
C14 C19 1.376(13) . ?
C15 C16 1.414(15) . ?
C16 C17 1.38(2) . ?
C17 C18 1.362(19) . ?
C18 C19 1.388(14) . ?
C20 C21 1.387(12) . ?
C20 C25 1.379(12) . ?
C21 C22 1.380(13) . ?
C22 C23 1.366(15) . ?
C23 C24 1.356(15) . ?
C24 C25 1.397(13) . ?
C26 C27 1.404(12) . ?
C26 C31 1.381(12) . ?
C27 C28 1.382(12) . ?
C28 C29 1.373(15) . ?
C29 C30 1.369(15) . ?
C30 C31 1.373(13) . ?
C32 C33 1.395(12) . ?
C32 C37 1.384(12) . ?
C33 C34 1.377(13) . ?
C34 C35 1.374(15) . ?
C35 C36 1.371(15) . ?
C36 C37 1.371(13) . ?
C39 C40 1.382(13) . ?
C39 C44 1.387(14) . ?
C40 C41 1.405(14) . ?
C41 C42 1.359(17) . ?
C42 C43 1.364(18) . ?
C43 C44 1.393(14) . ?
C45 C46 1.374(12) . ?
C45 C50 1.393(13) . ?
C46 C47 1.379(13) . ?
C47 C48 1.373(16) . ?
C48 C49 1.369(17) . ?
C49 C50 1.393(13) . ?
Cl2 C51 1.649(15) . ?
Cl3 C51 1.587(15) . ?
Cl4 C52 1.69(2) . ?
Cl5 C52 1.54(2) . ?

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
Au1 Au1 Au2 63.495(10) 6_545 . ?
Au1 Au1 Au2 59.220(10) 6_545 6_545 ?
Au1 Au1 Au3 79.689(11) 6_545 . ?
Au2 Au1 Au2 61.856(13) . 6_545 ?
Au2 Au1 Au3 100.880(12) . . ?
Au2 Au1 Au3 138.904(14) 6_545 . ?
S1 Au1 Au1 92.43(5) . 6_545 ?
S1 Au1 Au2 153.02(5) . . ?
S1 Au1 Au2 96.19(4) . 6_545 ?
S1 Au1 Au3 85.46(4) . . ?
P1 Au1 Au1 163.04(5) . 6_545 ?
P1 Au1 Au2 108.86(5) . . ?
P1 Au1 Au2 132.54(5) . 6_545 ?
P1 Au1 Au3 87.43(5) . . ?
P1 Au1 S1 97.53(7) . . ?
Au1 Au2 Au1 57.287(13) . 6_545 ?
Au1 Au2 Au2 61.022(10) . 6_545 ?
Au1 Au2 Au2 57.125(10) 6_545 6_545 ?
Au1 Au2 Au4 87.477(11) . . ?
Au1 Au2 Au4 73.975(11) 6_545 . ?
Au2 Au2 Au4 130.472(11) 6_545 . ?
P4 Au2 Au1 151.42(5) . 6_545 ?
P4 Au2 Au1 147.74(6) . . ?
P4 Au2 Au2 136.61(5) . 6_545 ?
P4 Au2 Au4 90.62(5) . . ?
Au1 Au3 Au4 80.973(10) . . ?
S1 Au3 Au1 91.12(5) 6_545 . ?
S1 Au3 Au4 47.54(5) 6_545 . ?
P2 Au3 Au1 91.94(5) . . ?
P2 Au3 Au4 136.76(5) . . ?
P2 Au3 S1 175.17(7) . 6_545 ?
Au2 Au4 Au3 90.671(11) . . ?
S1 Au4 Au2 97.79(5) 6_545 . ?
S1 Au4 Au3 47.60(5) 6_545 . ?
P3 Au4 Au2 89.68(5) . . ?
P3 Au4 Au3 134.32(5) . . ?
P3 Au4 S1 172.38(7) . 6_545 ?
Au3 S1 Au1 93.54(6) 6_545 . ?
Au4 S1 Au1 90.51(6) 6_545 . ?
Au4 S1 Au3 84.86(7) 6_545 6_545 ?
C1 P1 Au1 118.2(3) . . ?
C1 P1 C13 106.1(4) . . ?
C7 P1 Au1 111.4(3) . . ?
C7 P1 C1 106.0(4) . . ?
C7 P1 C13 101.9(4) . . ?
C13 P1 Au1 111.8(3) . . ?
C13 P2 Au3 115.3(3) . . ?
C14 P2 Au3 115.0(3) . . ?
C14 P2 C13 107.4(4) . . ?
C14 P2 C20 103.2(4) . . ?
C20 P2 Au3 111.0(3) . . ?
C20 P2 C13 103.7(4) . . ?
C26 P3 Au4 112.7(3) . . ?
C26 P3 C32 105.6(4) . . ?
C26 P3 C38 104.8(4) . . ?
C32 P3 Au4 112.5(3) . . ?
C32 P3 C38 104.4(4) . . ?
C38 P3 Au4 115.9(3) . . ?
C38 P4 Au2 109.4(3) . . ?
C38 P4 C39 105.7(4) . . ?
C38 P4 C45 104.3(4) . . ?
C39 P4 Au2 118.0(3) . . ?
C45 P4 Au2 113.3(3) . . ?
C45 P4 C39 105.1(4) . . ?
C2 C1 P1 122.1(7) . . ?
C2 C1 C6 119.1(9) . . ?
C6 C1 P1 118.6(7) . . ?
C1 C2 C3 120.1(9) . . ?
C4 C3 C2 120.5(10) . . ?
C5 C4 C3 120.2(10) . . ?
C4 C5 C6 120.4(10) . . ?
C1 C6 C5 119.7(10) . . ?
C8 C7 P1 122.8(6) . . ?
C12 C7 P1 118.7(6) . . ?
C12 C7 C8 118.3(7) . . ?
C9 C8 C7 121.3(8) . . ?
C8 C9 C10 120.0(8) . . ?
C11 C10 C9 120.3(8) . . ?
C10 C11 C12 119.6(9) . . ?
C7 C12 C11 120.5(8) . . ?
P1 C13 P2 116.4(4) . . ?
C15 C14 P2 118.7(8) . . ?
C19 C14 P2 121.7(7) . . ?
C19 C14 C15 119.5(9) . . ?
C14 C15 C16 118.5(12) . . ?
C17 C16 C15 120.2(12) . . ?
C18 C17 C16 120.7(11) . . ?
C17 C18 C19 119.3(12) . . ?
C14 C19 C18 121.7(11) . . ?
C21 C20 P2 117.2(6) . . ?
C25 C20 P2 122.9(7) . . ?
C25 C20 C21 119.9(8) . . ?
C22 C21 C20 120.3(9) . . ?
C23 C22 C21 120.3(10) . . ?
C24 C23 C22 119.4(9) . . ?
C23 C24 C25 122.2(9) . . ?
C20 C25 C24 117.9(9) . . ?
C27 C26 P3 119.2(6) . . ?
C31 C26 P3 122.6(7) . . ?
C31 C26 C27 118.2(8) . . ?
C28 C27 C26 119.8(9) . . ?
C29 C28 C27 120.4(9) . . ?
C30 C29 C28 120.2(9) . . ?
C29 C30 C31 119.9(10) . . ?
C30 C31 C26 121.4(9) . . ?
C33 C32 P3 122.1(7) . . ?
C37 C32 P3 119.7(7) . . ?
C37 C32 C33 118.2(8) . . ?
C34 C33 C32 120.3(9) . . ?
C35 C34 C33 120.1(10) . . ?
C36 C35 C34 120.2(10) . . ?
C35 C36 C37 119.9(10) . . ?
C36 C37 C32 121.2(9) . . ?
P4 C38 P3 113.0(4) . . ?
C40 C39 P4 122.6(7) . . ?
C40 C39 C44 119.5(9) . . ?
C44 C39 P4 117.9(7) . . ?
C39 C40 C41 119.6(10) . . ?
C42 C41 C40 120.7(10) . . ?
C41 C42 C43 119.6(10) . . ?
C42 C43 C44 121.3(12) . . ?
C39 C44 C43 119.4(10) . . ?
C46 C45 P4 123.1(7) . . ?
C46 C45 C50 119.3(8) . . ?
C50 C45 P4 117.5(7) . . ?
C45 C46 C47 121.1(9) . . ?
C48 C47 C46 119.3(10) . . ?
C49 C48 C47 120.8(9) . . ?
C48 C49 C50 120.1(10) . . ?
C49 C50 C45 119.3(9) . . ?
Cl3 C51 Cl2 113.3(10) . . ?
Cl5 C52 Cl4 114.4(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.808
# start Validation Reply Form
_vrf_PLAT910_SD_Au2_183K         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: Theta min = 3.291 deg. The theta value of 
the missing reflections are less than 3.291 deg. and
therefore reflections were excluded.
;
####################################################################### 
# 
# 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_SD_Au2_243K
_database_code_depnum_ccdc_archive 'CCDC 1577879'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H88 Au8 P8 S2, 2(Cl), 2(C H2 Cl2)'
_chemical_formula_sum            'C102 H92 Au8 Cl6 P8 S2'
_chemical_formula_weight         3418.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         AuPSCH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.1665(11)
_cell_length_b                   27.3016(10)
_cell_length_c                   29.2120(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24058.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17804
_cell_measurement_temperature    243.01(10)
_cell_measurement_theta_max      30.5050
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    10.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59359
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      243.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   3.00   1.00   30.00    --    5.65 -47.00 152.00   55
  2  ω    -24.00  29.00   1.00   30.00    --   -4.48 -99.00 -60.00   53
  3  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00-180.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140877000
_diffrn_orient_matrix_UB_12      -0.0106584000
_diffrn_orient_matrix_UB_13      0.0167042000
_diffrn_orient_matrix_UB_21      -0.0186978000
_diffrn_orient_matrix_UB_22      -0.0105208000
_diffrn_orient_matrix_UB_23      0.0109298000
_diffrn_orient_matrix_UB_31      0.0022199000
_diffrn_orient_matrix_UB_32      -0.0212178000
_diffrn_orient_matrix_UB_33      -0.0138237000
_diffrn_oxdiff_ac3_digest_frames 
;
0109ff9eeb4d8b47b967bf3b26696b16d3000252b13
;
_diffrn_oxdiff_ac3_digest_hkl    
;
015bdcfc0004337a72ee1cbcd24c25c8555184
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9498
_reflns_number_total             12193
_reflns_odcompleteness_completeness 80.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.58
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.942
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         12193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+437.0749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21524(2) 0.02913(2) 0.50707(2) 0.02535(7) Uani 1 1 d . . . . .
Au2 Au 0.21865(2) -0.03841(2) 0.44046(2) 0.03015(8) Uani 1 1 d . . . . .
Au3 Au 0.19495(2) -0.03273(2) 0.58689(2) 0.02938(8) Uani 1 1 d . . . . .
Au4 Au 0.19845(2) -0.11383(2) 0.51197(2) 0.02912(8) Uani 1 1 d . . . . .
S1 S 0.25116(7) 0.08817(7) 0.56615(6) 0.0294(4) Uani 1 1 d . . . . .
P1 P 0.14300(7) 0.05879(7) 0.51225(6) 0.0264(4) Uani 1 1 d . . . . .
P2 P 0.14433(7) 0.02172(7) 0.61332(6) 0.0295(4) Uani 1 1 d . . . . .
P3 P 0.14770(7) -0.14806(7) 0.46463(6) 0.0294(4) Uani 1 1 d . . . . .
P4 P 0.18128(7) -0.08346(7) 0.38686(6) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.0989(3) 0.0236(3) 0.4850(3) 0.0354(18) Uani 1 1 d . . . . .
C2 C 0.0748(3) -0.0113(4) 0.5087(3) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.0798 -0.0160 0.5398 0.064 Uiso 1 1 calc R . . . .
C3 C 0.0434(3) -0.0393(4) 0.4862(4) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.0275 -0.0627 0.5025 0.076 Uiso 1 1 calc R . . . .
C4 C 0.0352(4) -0.0335(4) 0.4412(4) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.0135 -0.0520 0.4267 0.078 Uiso 1 1 calc R . . . .
C5 C 0.0592(5) -0.0001(5) 0.4175(4) 0.080(4) Uani 1 1 d . . . . .
H5 H 0.0541 0.0037 0.3863 0.096 Uiso 1 1 calc R . . . .
C6 C 0.0912(4) 0.0286(4) 0.4388(3) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.1074 0.0512 0.4218 0.073 Uiso 1 1 calc R . . . .
C7 C 0.1387(3) 0.1206(3) 0.4890(2) 0.0296(16) Uani 1 1 d . . . . .
C8 C 0.1043(3) 0.1517(3) 0.5006(3) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.0814 0.1405 0.5192 0.049 Uiso 1 1 calc R . . . .
C9 C 0.1039(3) 0.1992(3) 0.4848(3) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.0808 0.2200 0.4931 0.058 Uiso 1 1 calc R . . . .
C10 C 0.1366(3) 0.2158(3) 0.4572(3) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.1359 0.2479 0.4464 0.057 Uiso 1 1 calc R . . . .
C11 C 0.1708(4) 0.1856(4) 0.4452(3) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.1935 0.1973 0.4266 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1717(3) 0.1373(3) 0.4608(3) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.1947 0.1166 0.4521 0.049 Uiso 1 1 calc R . . . .
C13 C 0.1262(3) 0.0685(3) 0.5716(2) 0.0320(18) Uani 1 1 d . . . . .
H13A H 0.0941 0.0703 0.5726 0.038 Uiso 1 1 calc R . . . .
H13B H 0.1376 0.1000 0.5815 0.038 Uiso 1 1 calc R . . . .
C14 C 0.0948(3) -0.0060(3) 0.6374(3) 0.0378(19) Uani 1 1 d . . . . .
C15 C 0.0925(4) -0.0561(4) 0.6427(3) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.1149 -0.0760 0.6312 0.071 Uiso 1 1 calc R . . . .
C16 C 0.0561(5) -0.0768(6) 0.6655(4) 0.089(4) Uani 1 1 d . . . . .
H16 H 0.0546 -0.1106 0.6689 0.107 Uiso 1 1 calc R . . . .
C17 C 0.0229(5) -0.0487(6) 0.6829(4) 0.080(4) Uani 1 1 d . . . . .
H17 H -0.0007 -0.0632 0.6981 0.095 Uiso 1 1 calc R . . . .
C18 C 0.0245(4) 0.0006(6) 0.6780(4) 0.072(4) Uani 1 1 d . . . . .
H18 H 0.0018 0.0200 0.6898 0.087 Uiso 1 1 calc R . . . .
C19 C 0.0608(3) 0.0229(4) 0.6547(3) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.0618 0.0568 0.6512 0.065 Uiso 1 1 calc R . . . .
C20 C 0.1669(3) 0.0579(3) 0.6604(2) 0.0306(17) Uani 1 1 d . . . . .
C21 C 0.2011(3) 0.0369(3) 0.6852(3) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.2116 0.0059 0.6775 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2196(3) 0.0621(4) 0.7214(3) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.2424 0.0479 0.7383 0.068 Uiso 1 1 calc R . . . .
C23 C 0.2044(4) 0.1081(4) 0.7326(3) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.2172 0.1254 0.7567 0.068 Uiso 1 1 calc R . . . .
C24 C 0.1708(4) 0.1282(4) 0.7086(3) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.1607 0.1593 0.7163 0.071 Uiso 1 1 calc R . . . .
C25 C 0.1509(4) 0.1030(3) 0.6722(3) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.1273 0.1167 0.6564 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1648(3) -0.2067(3) 0.4434(3) 0.0331(18) Uani 1 1 d . . . . .
C27 C 0.2079(3) -0.2232(3) 0.4518(3) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.2275 -0.2039 0.4684 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2217(4) -0.2687(4) 0.4352(3) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.2502 -0.2797 0.4415 0.069 Uiso 1 1 calc R . . . .
C29 C 0.1939(4) -0.2971(3) 0.4099(3) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.2036 -0.3268 0.3980 0.061 Uiso 1 1 calc R . . . .
C30 C 0.1520(4) -0.2817(3) 0.4023(4) 0.055(3) Uani 1 1 d . . . . .
H30 H 0.1328 -0.3016 0.3857 0.066 Uiso 1 1 calc R . . . .
C31 C 0.1373(3) -0.2373(3) 0.4186(3) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.1082 -0.2276 0.4128 0.053 Uiso 1 1 calc R . . . .
C32 C 0.0951(3) -0.1590(3) 0.4926(3) 0.0343(18) Uani 1 1 d . . . . .
C33 C 0.0561(3) -0.1687(3) 0.4677(3) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.0564 -0.1676 0.4358 0.056 Uiso 1 1 calc R . . . .
C34 C 0.0172(3) -0.1799(4) 0.4907(4) 0.057(3) Uani 1 1 d . . . . .
H34 H -0.0083 -0.1876 0.4744 0.068 Uiso 1 1 calc R . . . .
C35 C 0.0165(4) -0.1795(4) 0.5376(4) 0.070(3) Uani 1 1 d . . . . .
H35 H -0.0098 -0.1861 0.5530 0.085 Uiso 1 1 calc R . . . .
C36 C 0.0546(4) -0.1693(5) 0.5623(3) 0.069(3) Uani 1 1 d . . . . .
H36 H 0.0539 -0.1698 0.5941 0.083 Uiso 1 1 calc R . . . .
C37 C 0.0927(3) -0.1586(3) 0.5401(3) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.1179 -0.1508 0.5569 0.053 Uiso 1 1 calc R . . . .
C38 C 0.1333(3) -0.1124(3) 0.4135(3) 0.0339(18) Uani 1 1 d . . . . .
H38A H 0.1192 -0.1338 0.3914 0.041 Uiso 1 1 calc R . . . .
H38B H 0.1121 -0.0873 0.4219 0.041 Uiso 1 1 calc R . . . .
C39 C 0.2116(3) -0.1325(3) 0.3580(3) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.1896(4) -0.1711(3) 0.3371(3) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.1588 -0.1732 0.3377 0.059 Uiso 1 1 calc R . . . .
C41 C 0.2155(6) -0.2077(4) 0.3146(3) 0.073(4) Uani 1 1 d . . . . .
H41 H 0.2017 -0.2345 0.3011 0.088 Uiso 1 1 calc R . . . .
C42 C 0.2610(5) -0.2033(5) 0.3129(4) 0.077(4) Uani 1 1 d . . . . .
H42 H 0.2779 -0.2269 0.2980 0.093 Uiso 1 1 calc R . . . .
C43 C 0.2809(4) -0.1648(5) 0.3329(4) 0.073(3) Uani 1 1 d . . . . .
H43 H 0.3116 -0.1621 0.3315 0.087 Uiso 1 1 calc R . . . .
C44 C 0.2571(4) -0.1292(4) 0.3554(3) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.2718 -0.1030 0.3689 0.064 Uiso 1 1 calc R . . . .
C45 C 0.1579(3) -0.0465(3) 0.3413(3) 0.0358(19) Uani 1 1 d . . . . .
C46 C 0.1237(3) -0.0626(4) 0.3138(3) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.1113 -0.0933 0.3189 0.059 Uiso 1 1 calc R . . . .
C47 C 0.1076(4) -0.0336(4) 0.2786(3) 0.061(3) Uani 1 1 d . . . . .
H47 H 0.0837 -0.0441 0.2610 0.074 Uiso 1 1 calc R . . . .
C48 C 0.1272(4) 0.0108(4) 0.2700(3) 0.069(3) Uani 1 1 d . . . . .
H48 H 0.1174 0.0298 0.2455 0.083 Uiso 1 1 calc R . . . .
C49 C 0.1610(5) 0.0275(4) 0.2970(4) 0.070(3) Uani 1 1 d . . . . .
H49 H 0.1733 0.0582 0.2914 0.084 Uiso 1 1 calc R . . . .
C50 C 0.1774(4) -0.0013(4) 0.3330(3) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.2009 0.0096 0.3509 0.062 Uiso 1 1 calc R . . . .
Cl1 Cl 0.03921(13) 0.14897(15) 0.61586(12) 0.0961(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1668(4) 0.3032(3) 0.3598(3) 0.284(6) Uani 1 1 d . . . . .
Cl3 Cl 0.1733(4) 0.3645(5) 0.2886(3) 0.306(6) Uani 1 1 d . . . . .
C51 C 0.1971(6) 0.3452(5) 0.3325(4) 0.094(5) Uani 1 1 d . . . . .
H51A H 0.2029 0.3724 0.3530 0.112 Uiso 1 1 calc R . . . .
H51B H 0.2254 0.3309 0.3240 0.112 Uiso 1 1 calc R . . . .


_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 Au1 2.6321(6) 6_545 ?
Au1 Au2 2.7978(4) 6_545 ?
Au1 Au2 2.6827(4) . ?
Au1 Au3 2.9436(4) . ?
Au1 S1 2.5982(18) . ?
Au1 P1 2.3297(19) . ?
Au2 Au1 2.7979(4) 6_545 ?
Au2 Au2 2.8244(6) 6_545 ?
Au2 Au4 2.9958(4) . ?
Au2 P4 2.2878(19) . ?
Au3 Au4 3.1149(4) . ?
Au3 S1 2.302(2) 6_545 ?
Au3 P2 2.267(2) . ?
Au4 S1 2.3032(19) 6_545 ?
Au4 P3 2.265(2) . ?
S1 Au3 2.302(2) 6_545 ?
S1 Au4 2.3033(19) 6_545 ?
P1 C1 1.824(9) . ?
P1 C7 1.822(8) . ?
P1 C13 1.826(7) . ?
P2 C13 1.847(7) . ?
P2 C14 1.818(9) . ?
P2 C20 1.824(7) . ?
P3 C26 1.794(8) . ?
P3 C32 1.809(8) . ?
P3 C38 1.835(8) . ?
P4 C38 1.823(8) . ?
P4 C39 1.829(8) . ?
P4 C45 1.813(8) . ?
C1 C2 1.384(13) . ?
C1 C6 1.377(12) . ?
C2 C3 1.384(14) . ?
C3 C4 1.347(16) . ?
C4 C5 1.354(17) . ?
C5 C6 1.390(15) . ?
C7 C8 1.384(11) . ?
C7 C12 1.371(11) . ?
C8 C9 1.376(12) . ?
C9 C10 1.354(13) . ?
C10 C11 1.366(13) . ?
C11 C12 1.396(12) . ?
C14 C15 1.378(13) . ?
C14 C19 1.389(13) . ?
C15 C16 1.404(16) . ?
C16 C17 1.36(2) . ?
C17 C18 1.354(19) . ?
C18 C19 1.427(15) . ?
C20 C21 1.385(12) . ?
C20 C25 1.367(11) . ?
C21 C22 1.380(13) . ?
C22 C23 1.378(14) . ?
C23 C24 1.348(15) . ?
C24 C25 1.400(13) . ?
C26 C27 1.400(12) . ?
C26 C31 1.381(11) . ?
C27 C28 1.395(12) . ?
C28 C29 1.360(14) . ?
C29 C30 1.348(14) . ?
C30 C31 1.379(12) . ?
C32 C33 1.409(12) . ?
C32 C37 1.390(11) . ?
C33 C34 1.387(13) . ?
C34 C35 1.370(15) . ?
C35 C36 1.384(16) . ?
C36 C37 1.353(13) . ?
C39 C40 1.387(12) . ?
C39 C44 1.378(13) . ?
C40 C41 1.428(14) . ?
C41 C42 1.378(18) . ?
C42 C43 1.343(18) . ?
C43 C44 1.374(14) . ?
C45 C46 1.379(12) . ?
C45 C50 1.389(12) . ?
C46 C47 1.386(13) . ?
C47 C48 1.372(16) . ?
C48 C49 1.368(17) . ?
C49 C50 1.404(13) . ?
Cl2 C51 1.669(16) . ?
Cl3 C51 1.564(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au1 Au1 Au2 63.522(10) 6_545 . ?
Au1 Au1 Au2 59.121(10) 6_545 6_545 ?
Au1 Au1 Au3 79.569(11) 6_545 . ?
Au2 Au1 Au2 61.999(13) . 6_545 ?
Au2 Au1 Au3 100.844(12) . . ?
Au2 Au1 Au3 138.687(14) 6_545 . ?
S1 Au1 Au1 92.44(4) . 6_545 ?
S1 Au1 Au2 153.15(5) . . ?
S1 Au1 Au2 96.23(4) . 6_545 ?
S1 Au1 Au3 85.21(4) . . ?
P1 Au1 Au1 162.81(5) . 6_545 ?
P1 Au1 Au2 108.78(5) . . ?
P1 Au1 Au2 132.88(5) . 6_545 ?
P1 Au1 Au3 87.33(5) . . ?
P1 Au1 S1 97.55(6) . . ?
Au1 Au2 Au1 57.357(12) . 6_545 ?
Au1 Au2 Au2 56.997(10) 6_545 6_545 ?
Au1 Au2 Au2 61.002(10) . 6_545 ?
Au1 Au2 Au4 73.872(11) 6_545 . ?
Au1 Au2 Au4 87.641(11) . . ?
Au2 Au2 Au4 130.281(11) 6_545 . ?
P4 Au2 Au1 147.88(6) . . ?
P4 Au2 Au1 151.14(5) . 6_545 ?
P4 Au2 Au2 136.82(5) . 6_545 ?
P4 Au2 Au4 90.43(5) . . ?
Au1 Au3 Au4 81.036(10) . . ?
S1 Au3 Au1 91.25(5) 6_545 . ?
S1 Au3 Au4 47.45(5) 6_545 . ?
P2 Au3 Au1 91.92(5) . . ?
P2 Au3 Au4 136.75(5) . . ?
P2 Au3 S1 175.20(7) . 6_545 ?
Au2 Au4 Au3 90.478(11) . . ?
S1 Au4 Au2 97.81(5) 6_545 . ?
S1 Au4 Au3 47.43(5) 6_545 . ?
P3 Au4 Au2 89.72(5) . . ?
P3 Au4 Au3 134.38(5) . . ?
P3 Au4 S1 172.34(7) . 6_545 ?
Au3 S1 Au1 93.53(6) 6_545 . ?
Au3 S1 Au4 85.11(7) 6_545 6_545 ?
Au4 S1 Au1 90.43(6) 6_545 . ?
C1 P1 Au1 118.1(3) . . ?
C1 P1 C13 106.7(4) . . ?
C7 P1 Au1 111.3(3) . . ?
C7 P1 C1 105.9(4) . . ?
C7 P1 C13 101.5(3) . . ?
C13 P1 Au1 111.8(3) . . ?
C13 P2 Au3 115.3(2) . . ?
C14 P2 Au3 114.4(3) . . ?
C14 P2 C13 107.4(4) . . ?
C14 P2 C20 103.9(4) . . ?
C20 P2 Au3 111.1(3) . . ?
C20 P2 C13 103.5(4) . . ?
C26 P3 Au4 112.7(3) . . ?
C26 P3 C32 105.1(4) . . ?
C26 P3 C38 105.1(4) . . ?
C32 P3 Au4 112.7(3) . . ?
C32 P3 C38 104.3(4) . . ?
C38 P3 Au4 116.0(3) . . ?
C38 P4 Au2 109.4(3) . . ?
C38 P4 C39 106.1(4) . . ?
C39 P4 Au2 117.6(3) . . ?
C45 P4 Au2 113.3(3) . . ?
C45 P4 C38 104.2(4) . . ?
C45 P4 C39 105.3(4) . . ?
C2 C1 P1 121.9(6) . . ?
C6 C1 P1 119.9(7) . . ?
C6 C1 C2 118.0(9) . . ?
C1 C2 C3 120.1(10) . . ?
C4 C3 C2 121.6(11) . . ?
C5 C4 C3 118.7(10) . . ?
C4 C5 C6 121.5(10) . . ?
C1 C6 C5 120.0(10) . . ?
C8 C7 P1 122.0(6) . . ?
C12 C7 P1 118.8(6) . . ?
C12 C7 C8 119.1(7) . . ?
C9 C8 C7 120.2(9) . . ?
C10 C9 C8 120.6(9) . . ?
C9 C10 C11 120.1(8) . . ?
C10 C11 C12 120.0(9) . . ?
C7 C12 C11 119.9(8) . . ?
P1 C13 P2 116.4(4) . . ?
C15 C14 P2 119.8(8) . . ?
C19 C14 P2 120.7(7) . . ?
C19 C14 C15 119.3(9) . . ?
C14 C15 C16 119.3(12) . . ?
C17 C16 C15 121.8(13) . . ?
C18 C17 C16 119.7(11) . . ?
C17 C18 C19 120.1(12) . . ?
C14 C19 C18 119.8(11) . . ?
C21 C20 P2 116.7(6) . . ?
C25 C20 P2 123.2(7) . . ?
C25 C20 C21 120.1(8) . . ?
C20 C21 C22 119.8(9) . . ?
C23 C22 C21 120.1(10) . . ?
C24 C23 C22 119.8(9) . . ?
C23 C24 C25 121.1(10) . . ?
C20 C25 C24 119.0(9) . . ?
C27 C26 P3 119.6(6) . . ?
C31 C26 P3 123.2(7) . . ?
C31 C26 C27 117.2(8) . . ?
C28 C27 C26 120.2(9) . . ?
C29 C28 C27 120.7(9) . . ?
C30 C29 C28 119.4(9) . . ?
C29 C30 C31 121.2(10) . . ?
C30 C31 C26 121.2(9) . . ?
C33 C32 P3 122.1(6) . . ?
C37 C32 P3 119.7(7) . . ?
C37 C32 C33 118.2(8) . . ?
C34 C33 C32 119.9(9) . . ?
C35 C34 C33 119.7(10) . . ?
C34 C35 C36 120.8(10) . . ?
C37 C36 C35 119.8(9) . . ?
C36 C37 C32 121.5(9) . . ?
P4 C38 P3 112.9(4) . . ?
C40 C39 P4 121.3(7) . . ?
C44 C39 P4 118.4(7) . . ?
C44 C39 C40 120.2(8) . . ?
C39 C40 C41 118.1(11) . . ?
C42 C41 C40 120.1(11) . . ?
C43 C42 C41 119.8(11) . . ?
C42 C43 C44 121.9(12) . . ?
C39 C44 C43 119.9(11) . . ?
C46 C45 P4 122.9(7) . . ?
C46 C45 C50 119.8(8) . . ?
C50 C45 P4 117.2(6) . . ?
C45 C46 C47 120.9(10) . . ?
C46 C47 C48 119.4(10) . . ?
C49 C48 C47 120.7(9) . . ?
C48 C49 C50 120.5(10) . . ?
C45 C50 C49 118.7(9) . . ?
Cl3 C51 Cl2 111.8(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.574
_oxdiff_exptl_absorpt_empirical_full_min 0.812
# start Validation Reply Form
_vrf_PLAT910_SD_Au2_243K         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         32 Note  
RESPONSE:Theta min = 3.387 deg. The theta value of 
the missing reflections are less than 3.387 deg. and
therefore reflections were excluded. 
;
