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

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

data_hy
_database_code_depnum_ccdc_archive 'CCDC 1995917'
loop_
_audit_author_name
_audit_author_address
'Man-Man Xu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C210 H270 Au10 O20, 2(C2 H6 O S)'
_chemical_formula_sum            'C214 H282 Au10 O22 S2'
_chemical_formula_weight         5240.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Au'
_chemical_oxdiff_usercomment     'C H O'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.6562(4)
_cell_length_b                   28.6975(5)
_cell_length_c                   21.2232(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11971.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    55797
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.4900
_cell_measurement_theta_min      2.1610
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    6.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            319546
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.091
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  85.00   0.50    8.50    --    7.20  57.00-150.00  216
  2  ω    -23.00  83.00   0.50    8.50    --    7.20  57.00  30.00  212
  3  ω     49.00  75.00   0.50    8.50    --   -7.40  82.00 -30.00   52
  4  ω    -50.00  29.00   0.50    8.50    --   -7.40  82.00 -30.00  158
  5  ω    -48.00  79.00   0.50    8.50    --   -7.40  82.00  90.00  254
  6  ω    -39.00  81.00   0.50    8.50    --   -7.40  77.00-120.00  240
  7  ω    -47.00  80.00   0.50    8.50    --   -7.40  82.00  60.00  254
  8  ω    -50.00  28.00   0.50    8.50    --   -7.40  82.00 150.00  156
  9  ω     52.00  79.00   0.50    8.50    --   -7.40  82.00 150.00   54
 10  ω    -50.00  80.00   0.50    8.50    --   -7.40  82.00 -90.00  260
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064176000
_diffrn_orient_matrix_UB_12      0.0026422000
_diffrn_orient_matrix_UB_13      -0.0326983000
_diffrn_orient_matrix_UB_21      0.0287369000
_diffrn_orient_matrix_UB_22      0.0140636000
_diffrn_orient_matrix_UB_23      0.0069037000
_diffrn_orient_matrix_UB_31      0.0208698000
_diffrn_orient_matrix_UB_32      -0.0201467000
_diffrn_orient_matrix_UB_33      0.0005447000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                22104
_reflns_number_total             30031
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.156(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         30031
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.100
_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)+(0.0606P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1138
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.844(8)
 0.156(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O11-C107
 1.3 with sigma of 0.01
 H98C_$1-H98C_$2
 2.2 with sigma of 0.01
 H13B-H77C
 2 with sigma of 0.01
 C99-C96
 1.53 with sigma of 0.01
 O2_$3-C25_$3 = O5-C70
 1.46 with sigma of 0.01
 C106-C105
 2.55 with sigma of 0.01
 C102-C103 \\sim C106-C103 \\sim C107-C106 \\sim C107-C105 \\sim C105-C104
 with sigma of 0.01
 C106-O11 \\sim O11-C105
 with sigma of 0.01
4. Rigid bond restraints
 O11, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C50 \\sim C59 \\sim C81 \\sim C93 \\sim C102 \\sim C103 \\sim C104 \\sim C105
\\sim C106 \\sim C107: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C100 \\sim C101: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O4 \\sim O7 \\sim O8 \\sim O10 \\sim O11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C100)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Ternary CH refined with riding coordinates:
 C5(H5A), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C24(H24), C31(H31),
  C37(H37), C42(H42), C45(H45), C59(H59), C62(H62), C64(H64), C65(H65),
 C69(H69), C72(H72), C74(H74), C81(H81), C102(H102)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C18(H18A,H18B), C21(H21A,H21B), C23(H23A,
 H23B), C26(H26A,H26B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C39(H39A,H39B), C41(H41A,H41B),
  C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B), C61(H61A,H61B), C66(H66A,H66B),
  C67(H67A,H67B), C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C76(H76A,
 H76B), C82(H82A,H82B), C83(H83A,H83B), C87(H87A,H87B), C88(H88A,H88B),
 C91(H91A,H91B), C93(H93A,H93B), C95(H95A,H95B), C97(H97A,H97B), C99(H99A,H99B),
  C100(H10C,H10D), C104(H10H,H10I), C105(H10J,H10K)
6.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C68(H68), C86(H86), C94(H94), C106(H106)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C63(H63A,H63B,H63C), C77(H77A,H77B,H77C), C89(H89A,H89B,
 H89C), C101(H10E,H10F,H10G), C92(H92A,H92B,H92C), C98(H98A,H98B,H98C)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O5(H5), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.40549(2) 0.48916(2) 0.34621(2) 0.03261(11) Uani 1 1 d . . . . .
Au2 Au 0.51597(2) 0.54963(2) 0.24053(2) 0.02949(10) Uani 1 1 d . . . . .
Au3 Au 0.57861(2) 0.63010(2) 0.31146(2) 0.03254(11) Uani 1 1 d . . . . .
Au4 Au 0.48741(3) 0.63910(2) 0.18145(2) 0.03994(12) Uani 1 1 d . . . . .
Au5 Au 0.40402(2) 0.53182(2) 0.14973(2) 0.03853(12) Uani 1 1 d . . . . .
O1 O 0.2845(4) 0.5526(3) 0.3860(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.2435 0.5575 0.3825 0.068 Uiso 1 1 calc GR . . . .
O2 O 0.7297(5) 0.5348(4) 0.0764(4) 0.056(3) Uani 1 1 d D . . . .
H2 H 0.7612 0.5185 0.0640 0.084 Uiso 1 1 calc GR . . . .
O3 O 0.7142(4) 0.5187(3) 0.4747(5) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.7075 0.4938 0.4570 0.071 Uiso 1 1 calc GR . . . .
O4 O 0.8738(6) 0.9503(4) 0.3562(6) 0.078(3) Uani 1 1 d . U . . .
O5 O 0.3126(6) 0.5471(3) 0.0172(5) 0.073(3) Uani 1 1 d D U . . .
H5 H 0.2742 0.5444 0.0319 0.110 Uiso 1 1 calc GR . . . .
O7 O 0.4630(6) 0.7465(4) 0.1412(7) 0.087(4) Uani 1 1 d . U . . .
H7 H 0.4567 0.7361 0.1057 0.131 Uiso 1 1 calc GR . . . .
O8 O 0.7874(8) 0.7566(4) 0.4930(6) 0.094(4) Uani 1 1 d . U . . .
O9 O 0.5058(7) 0.8411(5) 0.6594(8) 0.110(5) Uani 1 1 d . U . . .
O10 O 0.5327(8) 0.8967(5) 0.4234(7) 0.113(5) Uani 1 1 d . U . . .
O11 O 0.2089(13) 0.8806(8) 0.2357(12) 0.219(11) Uani 1 1 d D U . . .
C1 C 0.5555(7) 0.6778(4) 0.2447(6) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.4250(7) 0.6055(4) 0.1253(6) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.6062(5) 0.5838(4) 0.3763(6) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.3395(6) 0.6322(4) 0.3872(6) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.3476(6) 0.6660(4) 0.3313(5) 0.037(3) Uani 1 1 d . . . . .
H5A H 0.3883 0.6567 0.3077 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3800(6) 0.5625(4) 0.3244(6) 0.034(3) Uani 1 1 d . . . . .
C7 C 0.5993(6) 0.5393(4) 0.1886(5) 0.035(3) Uani 1 1 d . . . . .
C8 C 0.3214(6) 0.5857(4) 0.3488(7) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.6247(6) 0.5611(4) 0.4226(6) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.5955(7) 0.5117(4) 0.5154(5) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.6171 0.4858 0.5368 0.045 Uiso 1 1 calc R . . . .
H10B H 0.5644 0.4994 0.4841 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6495(6) 0.5427(4) 0.4836(6) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.7612(6) 0.5801(4) 0.1731(7) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.6880(7) 0.6280(5) 0.5074(7) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.6644 0.6372 0.4693 0.060 Uiso 1 1 calc R . . . .
H13B H 0.7357 0.6237 0.4973 0.060 Uiso 1 1 calc DR . . . .
C14 C 0.8069(7) 0.5975(4) 0.2829(7) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.8521 0.6039 0.2652 0.060 Uiso 1 1 calc R . . . .
C15 C 0.4255(6) 0.7177(4) 0.3917(6) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.4629 0.7112 0.3625 0.047 Uiso 1 1 calc R . . . .
C16 C 0.5854(6) 0.5923(3) 0.5505(5) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.5628 0.6030 0.5119 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3586(6) 0.7158(4) 0.3548(6) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.3206 0.7253 0.3818 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5567(7) 0.5426(4) 0.5631(6) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.5658 0.5328 0.6060 0.049 Uiso 1 1 calc R . . . .
H18B H 0.5081 0.5414 0.5556 0.049 Uiso 1 1 calc R . . . .
C19 C 0.3829(9) 0.5907(5) 0.0883(7) 0.057(4) Uani 1 1 d . . . . .
C20 C 0.8027(6) 0.6808(4) 0.3247(6) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.8432 0.6918 0.3023 0.049 Uiso 1 1 calc R . . . .
C21 C 0.8330(7) 0.5896(4) 0.1390(6) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.8624 0.6060 0.1682 0.055 Uiso 1 1 calc R . . . .
H21B H 0.8542 0.5598 0.1299 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2810(8) 0.6228(5) 0.4966(6) 0.057(4) Uani 1 1 d . . . . .
H22A H 0.2887 0.5898 0.4933 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.2382 0.6283 0.5172 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.3169 0.6367 0.5207 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.4093(5) 0.6311(4) 0.4210(6) 0.036(3) Uani 1 1 d . . . . .
H23A H 0.4076 0.6100 0.4566 0.043 Uiso 1 1 calc R . . . .
H23B H 0.4442 0.6203 0.3921 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7726(6) 0.5631(4) 0.2408(6) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.7271 0.5584 0.2587 0.050 Uiso 1 1 calc R . . . .
C25 C 0.7291(6) 0.5354(5) 0.1444(5) 0.047(3) Uani 1 1 d D . . . .
C26 C 0.7187(6) 0.6238(4) 0.1753(6) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.6739 0.6164 0.1915 0.049 Uiso 1 1 calc R . . . .
H26B H 0.7134 0.6360 0.1329 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5414(6) 0.7047(4) 0.2043(6) 0.040(3) Uani 1 1 d . . . . .
C28 C 0.4340(6) 0.5553(4) 0.2952(5) 0.032(3) Uani 1 1 d . . . . .
C29 C 0.6288(9) 0.7608(5) 0.6022(9) 0.070(5) Uani 1 1 d . . . . .
H29A H 0.6780 0.7582 0.6002 0.083 Uiso 1 1 calc R . . . .
H29B H 0.6120 0.7668 0.5600 0.083 Uiso 1 1 calc R . . . .
C30 C 0.6989(7) 0.5641(5) 0.5919(7) 0.057(4) Uani 1 1 d . . . . .
H30A H 0.6839 0.5809 0.6291 0.068 Uiso 1 1 calc R . . . .
H30B H 0.6884 0.5314 0.5979 0.068 Uiso 1 1 calc R . . . .
C31 C 0.3241(7) 0.6757(5) 0.0379(7) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.3560 0.6754 0.0734 0.061 Uiso 1 1 calc R . . . .
C32 C 0.6589(6) 0.5831(4) 0.5318(6) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.8027(7) 0.5148(4) 0.2335(7) 0.047(3) Uani 1 1 d . . . . .
H33A H 0.8519 0.5163 0.2299 0.057 Uiso 1 1 calc R . . . .
H33B H 0.7910 0.4952 0.2691 0.057 Uiso 1 1 calc R . . . .
C34 C 0.3679(8) 0.6667(5) -0.0219(6) 0.057(4) Uani 1 1 d . . . . .
H34A H 0.3448 0.6781 -0.0592 0.068 Uiso 1 1 calc R . . . .
H34B H 0.4115 0.6822 -0.0184 0.068 Uiso 1 1 calc R . . . .
C35 C 0.7714(7) 0.4965(5) 0.1737(6) 0.053(4) Uani 1 1 d . . . . .
H35A H 0.7427 0.4698 0.1829 0.063 Uiso 1 1 calc R . . . .
H35B H 0.8067 0.4867 0.1447 0.063 Uiso 1 1 calc R . . . .
C36 C 0.4261(7) 0.6802(4) 0.4435(6) 0.043(3) Uani 1 1 d . . . . .
H36A H 0.4708 0.6798 0.4628 0.052 Uiso 1 1 calc R . . . .
H36B H 0.3936 0.6890 0.4758 0.052 Uiso 1 1 calc R . . . .
C37 C 0.7142(7) 0.8812(5) 0.2651(7) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.6944 0.9064 0.2399 0.063 Uiso 1 1 calc R . . . .
C38 C 0.6568(6) 0.5325(4) 0.1637(6) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.8167(7) 0.5795(5) 0.3499(7) 0.055(4) Uani 1 1 d . . . . .
H39A H 0.7727 0.5739 0.3690 0.066 Uiso 1 1 calc R . . . .
H39B H 0.8413 0.5502 0.3488 0.066 Uiso 1 1 calc R . . . .
C40 C 0.8246(7) 0.6621(5) 0.3883(7) 0.054(4) Uani 1 1 d . . . . .
C41 C 0.2795(6) 0.6439(4) 0.4316(6) 0.045(3) Uani 1 1 d . . . . .
H41A H 0.2775 0.6775 0.4362 0.053 Uiso 1 1 calc R . . . .
H41B H 0.2378 0.6342 0.4111 0.053 Uiso 1 1 calc R . . . .
C42 C 0.7682(6) 0.6427(4) 0.2844(6) 0.038(3) Uani 1 1 d . . . . .
H42 H 0.7242 0.6361 0.3041 0.046 Uiso 1 1 calc R . . . .
C43 C 0.7529(6) 0.6619(4) 0.2183(6) 0.042(3) Uani 1 1 d . . . . .
H43A H 0.7949 0.6724 0.1990 0.051 Uiso 1 1 calc R . . . .
H43B H 0.7228 0.6886 0.2219 0.051 Uiso 1 1 calc R . . . .
C44 C 0.3772(9) 0.6142(5) -0.0254(7) 0.066(4) Uani 1 1 d . . . . .
H44A H 0.4251 0.6062 -0.0224 0.079 Uiso 1 1 calc R . . . .
H44B H 0.3597 0.6023 -0.0650 0.079 Uiso 1 1 calc R . . . .
C45 C 0.6725(7) 0.8383(4) 0.2516(7) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.6879 0.8134 0.2799 0.061 Uiso 1 1 calc R . . . .
C46 C 0.6802(6) 0.6667(4) 0.5584(7) 0.048(3) Uani 1 1 d . . . . .
H46A H 0.7070 0.6582 0.5950 0.058 Uiso 1 1 calc R . . . .
H46B H 0.6984 0.6957 0.5419 0.058 Uiso 1 1 calc R . . . .
C47 C 0.6089(7) 0.8016(5) 0.6463(9) 0.071(5) Uani 1 1 d . . . . .
H47A H 0.6290 0.7969 0.6875 0.085 Uiso 1 1 calc R . . . .
H47B H 0.6261 0.8306 0.6292 0.085 Uiso 1 1 calc R . . . .
C48 C 0.8026(9) 0.8522(6) 0.1850(8) 0.074(5) Uani 1 1 d . . . . .
H48A H 0.8504 0.8436 0.1860 0.088 Uiso 1 1 calc R . . . .
H48B H 0.7959 0.8731 0.1497 0.088 Uiso 1 1 calc R . . . .
C49 C 0.8220(8) 0.6872(5) 0.4390(8) 0.062(4) Uani 1 1 d . . . . .
H49 H 0.8369 0.6734 0.4762 0.075 Uiso 1 1 calc R . . . .
C50 C 0.3314(10) 0.7618(5) 0.0381(8) 0.071(4) Uani 1 1 d . U . . .
H50A H 0.3673 0.7602 0.0694 0.086 Uiso 1 1 calc R . . . .
H50B H 0.3525 0.7617 -0.0032 0.086 Uiso 1 1 calc R . . . .
C51 C 0.7846(7) 0.8767(5) 0.2448(7) 0.053(4) Uani 1 1 d . . . . .
C52 C 0.4992(6) 0.6357(4) 0.6130(6) 0.042(3) Uani 1 1 d . . . . .
H52A H 0.4822 0.6067 0.6304 0.050 Uiso 1 1 calc R . . . .
H52B H 0.4744 0.6418 0.5743 0.050 Uiso 1 1 calc R . . . .
C53 C 0.2755(6) 0.6057(4) 0.2937(6) 0.039(3) Uani 1 1 d . . . . .
H53A H 0.2879 0.5912 0.2540 0.047 Uiso 1 1 calc R . . . .
H53B H 0.2280 0.5991 0.3020 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2865(7) 0.6568(4) 0.2902(7) 0.044(3) Uani 1 1 d . . . . .
H54A H 0.2470 0.6734 0.3058 0.053 Uiso 1 1 calc R . . . .
H54B H 0.2952 0.6664 0.2472 0.053 Uiso 1 1 calc R . . . .
C55 C 0.8562(7) 0.6146(5) 0.3894(8) 0.055(4) Uani 1 1 d . . . . .
H55A H 0.8584 0.6037 0.4326 0.066 Uiso 1 1 calc R . . . .
H55B H 0.9024 0.6167 0.3736 0.066 Uiso 1 1 calc R . . . .
C56 C 0.7537(9) 0.7231(5) 0.3347(6) 0.064(4) Uani 1 1 d . . . . .
H56A H 0.7458 0.7380 0.2943 0.076 Uiso 1 1 calc R . . . .
H56B H 0.7104 0.7115 0.3498 0.076 Uiso 1 1 calc R . . . .
C57 C 0.5295(8) 0.7183(5) 0.6454(8) 0.064(4) Uani 1 1 d . . . . .
C58 C 0.3641(8) 0.7492(4) 0.2964(9) 0.062(5) Uani 1 1 d . . . . .
H58A H 0.3243 0.7469 0.2695 0.074 Uiso 1 1 calc R . . . .
H58B H 0.4046 0.7428 0.2717 0.074 Uiso 1 1 calc R . . . .
C59 C 0.2852(9) 0.7186(6) 0.0447(7) 0.067(4) Uani 1 1 d . U . . .
H59 H 0.2501 0.7196 0.0119 0.080 Uiso 1 1 calc R . . . .
C60 C 0.5605(9) 0.7905(5) 0.1797(9) 0.065(4) Uani 1 1 d . U . . .
C61 C 0.5961(9) 0.8452(5) 0.2619(9) 0.070(4) Uani 1 1 d . . . . .
H61A H 0.5883 0.8520 0.3061 0.084 Uiso 1 1 calc R . . . .
H61B H 0.5814 0.8720 0.2378 0.084 Uiso 1 1 calc R . . . .
C62 C 0.4361(9) 0.7669(5) 0.4196(8) 0.063(4) Uani 1 1 d . . . . .
H62 H 0.4032 0.7704 0.4540 0.076 Uiso 1 1 calc R . . . .
C63 C 0.8291(8) 0.6173(6) 0.0786(7) 0.066(5) Uani 1 1 d . . . . .
H63A H 0.7823 0.6234 0.0685 0.099 Uiso 1 1 calc GR . . . .
H63B H 0.8497 0.5998 0.0450 0.099 Uiso 1 1 calc GR . . . .
H63C H 0.8528 0.6463 0.0838 0.099 Uiso 1 1 calc GR . . . .
C64 C 0.5741(6) 0.6302(4) 0.5978(6) 0.037(3) Uani 1 1 d . . . . .
H64 H 0.5964 0.6202 0.6368 0.045 Uiso 1 1 calc R . . . .
C65 C 0.6831(8) 0.8215(5) 0.1826(7) 0.058(4) Uani 1 1 d . . . . .
H65 H 0.6720 0.8470 0.1537 0.070 Uiso 1 1 calc R . . . .
C66 C 0.7793(10) 0.7587(5) 0.3798(9) 0.073(5) Uani 1 1 d . . . . .
H66A H 0.7452 0.7828 0.3848 0.087 Uiso 1 1 calc R . . . .
H66B H 0.8198 0.7731 0.3624 0.087 Uiso 1 1 calc R . . . .
C67 C 0.4856(8) 0.6762(5) 0.6610(7) 0.061(4) Uani 1 1 d . . . . .
H67A H 0.4379 0.6850 0.6594 0.073 Uiso 1 1 calc R . . . .
H67B H 0.4956 0.6656 0.7034 0.073 Uiso 1 1 calc R . . . .
C68 C 0.8365(9) 0.8980(5) 0.2784(7) 0.066(4) Uani 1 1 d . . . . .
H68 H 0.8810 0.8907 0.2671 0.079 Uiso 1 1 calc R . . . .
C69 C 0.6066(7) 0.6747(4) 0.5790(7) 0.054(4) Uani 1 1 d . . . . .
H69 H 0.5823 0.6850 0.5412 0.065 Uiso 1 1 calc R . . . .
C70 C 0.3379(8) 0.5931(4) 0.0298(6) 0.053(4) Uani 1 1 d D . . . .
C71 C 0.2256(9) 0.6286(6) -0.0089(8) 0.079(6) Uani 1 1 d . . . . .
H71A H 0.2076 0.6598 -0.0135 0.094 Uiso 1 1 calc R . . . .
H71B H 0.2468 0.6203 -0.0486 0.094 Uiso 1 1 calc R . . . .
C72 C 0.5978(6) 0.7141(4) 0.6277(6) 0.042(3) Uani 1 1 d . . . . .
H72 H 0.6236 0.7053 0.6653 0.051 Uiso 1 1 calc R . . . .
C73 C 0.5531(8) 0.8037(5) 0.2434(8) 0.063(4) Uani 1 1 d . . . . .
H73A H 0.5652 0.7775 0.2700 0.075 Uiso 1 1 calc R . . . .
H73B H 0.5057 0.8111 0.2513 0.075 Uiso 1 1 calc R . . . .
C74 C 0.6368(9) 0.7799(5) 0.1687(6) 0.063(5) Uani 1 1 d . . . . .
H74 H 0.6494 0.7551 0.1982 0.075 Uiso 1 1 calc R . . . .
C75 C 0.5734(9) 0.7291(6) 0.0988(7) 0.071(5) Uani 1 1 d . U . . .
H75A H 0.5470 0.7365 0.0615 0.085 Uiso 1 1 calc R . . . .
H75B H 0.5831 0.6960 0.0990 0.085 Uiso 1 1 calc R . . . .
C76 C 0.7077(9) 0.8964(5) 0.3342(7) 0.062(4) Uani 1 1 d . . . . .
H76A H 0.7201 0.8706 0.3615 0.075 Uiso 1 1 calc R . . . .
H76B H 0.6608 0.9046 0.3431 0.075 Uiso 1 1 calc R . . . .
C77 C 0.7784(7) 0.5701(7) 0.5843(9) 0.081(6) Uani 1 1 d . . . . .
H77A H 0.7947 0.5489 0.5527 0.121 Uiso 1 1 calc GR . . . .
H77B H 0.8004 0.5636 0.6237 0.121 Uiso 1 1 calc GR . . . .
H77C H 0.7884 0.6015 0.5718 0.121 Uiso 1 1 calc DGR . . . .
C78 C 0.4231(10) 0.8068(5) 0.3734(8) 0.070(5) Uani 1 1 d . . . . .
C79 C 0.2828(9) 0.6298(6) 0.0433(7) 0.070(5) Uani 1 1 d . . . . .
C80 C 0.5357(8) 0.8039(5) 0.6519(11) 0.085(6) Uani 1 1 d . . . . .
C81 C 0.2515(10) 0.7228(6) 0.1089(8) 0.080(4) Uani 1 1 d . U . . .
H81 H 0.2881 0.7234 0.1402 0.096 Uiso 1 1 calc R . . . .
C82 C 0.5057(10) 0.7732(5) 0.4482(9) 0.081(6) Uani 1 1 d . . . . .
H82A H 0.5104 0.7511 0.4825 0.098 Uiso 1 1 calc R . . . .
H82B H 0.5393 0.7650 0.4165 0.098 Uiso 1 1 calc R . . . .
C83 C 0.7548(8) 0.9392(5) 0.3485(9) 0.067(4) Uani 1 1 d . . . . .
H83A H 0.7377 0.9661 0.3260 0.081 Uiso 1 1 calc R . . . .
H83B H 0.7529 0.9461 0.3932 0.081 Uiso 1 1 calc R . . . .
C84 C 0.5357(8) 0.7430(5) 0.1572(7) 0.057(4) Uani 1 1 d . U . . .
C85 C 0.8270(9) 0.9310(5) 0.3300(7) 0.061(4) Uani 1 1 d . . . . .
C86 C 0.4960(7) 0.7594(5) 0.6540(10) 0.078(6) Uani 1 1 d . . . . .
H86 H 0.4493 0.7598 0.6610 0.094 Uiso 1 1 calc R . . . .
C87 C 0.2472(8) 0.6334(7) 0.1080(8) 0.073(5) Uani 1 1 d . . . . .
H87A H 0.2152 0.6078 0.1116 0.087 Uiso 1 1 calc R . . . .
H87B H 0.2813 0.6292 0.1406 0.087 Uiso 1 1 calc R . . . .
C88 C 0.3685(10) 0.7997(5) 0.3313(9) 0.073(5) Uani 1 1 d . . . . .
H88A H 0.3709 0.8235 0.2989 0.088 Uiso 1 1 calc R . . . .
H88B H 0.3264 0.8045 0.3542 0.088 Uiso 1 1 calc R . . . .
C89 C 0.1683(10) 0.5969(7) 0.0014(10) 0.101(7) Uani 1 1 d . U . . .
H89A H 0.1308 0.6062 -0.0247 0.152 Uiso 1 1 calc GR . . . .
H89B H 0.1550 0.5981 0.0449 0.152 Uiso 1 1 calc GR . . . .
H89C H 0.1817 0.5657 -0.0093 0.152 Uiso 1 1 calc GR . . . .
C90 C 0.7960(10) 0.7385(6) 0.4432(12) 0.088(6) Uani 1 1 d . . . . .
C91 C 0.7600(9) 0.8089(5) 0.1755(8) 0.070(5) Uani 1 1 d . . . . .
H91A H 0.7724 0.7856 0.2064 0.084 Uiso 1 1 calc R . . . .
H91B H 0.7683 0.7962 0.1339 0.084 Uiso 1 1 calc R . . . .
C93 C 0.2920(11) 0.8072(7) 0.0467(9) 0.087(4) Uani 1 1 d . U . . .
H93A H 0.2617 0.8116 0.0111 0.104 Uiso 1 1 calc R . . . .
H93B H 0.3237 0.8331 0.0477 0.104 Uiso 1 1 calc R . . . .
C94 C 0.4553(10) 0.8466(6) 0.3753(8) 0.076(5) Uani 1 1 d . . . . .
H94 H 0.4457 0.8687 0.3445 0.091 Uiso 1 1 calc R . . . .
C95 C 0.6428(9) 0.7590(6) 0.1004(7) 0.067(4) Uani 1 1 d . U . . .
H95A H 0.6827 0.7394 0.0958 0.081 Uiso 1 1 calc R . . . .
H95B H 0.6433 0.7831 0.0683 0.081 Uiso 1 1 calc R . . . .
C96 C 0.5036(13) 0.8576(6) 0.4216(12) 0.118(8) Uani 1 1 d D . . . .
C97 C 0.2102(9) 0.6774(6) 0.1208(9) 0.072(5) Uani 1 1 d . . . . .
H97A H 0.1955 0.6772 0.1644 0.086 Uiso 1 1 calc R . . . .
H97B H 0.1697 0.6781 0.0947 0.086 Uiso 1 1 calc R . . . .
C99 C 0.5227(12) 0.8206(6) 0.4728(10) 0.106(7) Uani 1 1 d D U . . .
H99A H 0.5709 0.8225 0.4823 0.127 Uiso 1 1 calc R . . . .
H99B H 0.4974 0.8266 0.5112 0.127 Uiso 1 1 calc R . . . .
C100 C 0.5354(11) 0.8282(7) 0.1306(11) 0.101(6) Uani 1 1 d . U . . .
H10C H 0.5691 0.8528 0.1286 0.121 Uiso 1 1 calc R . . . .
H10D H 0.5336 0.8137 0.0893 0.121 Uiso 1 1 calc R . . . .
C101 C 0.4694(13) 0.8492(9) 0.1433(13) 0.130(8) Uani 1 1 d . U . . .
H10E H 0.4379 0.8406 0.1108 0.194 Uiso 1 1 calc GR . . . .
H10F H 0.4740 0.8825 0.1443 0.194 Uiso 1 1 calc GR . . . .
H10G H 0.4528 0.8385 0.1833 0.194 Uiso 1 1 calc GR . . . .
C102 C 0.2111(11) 0.7652(7) 0.1184(10) 0.098(4) Uani 1 1 d D U . . .
H102 H 0.1739 0.7649 0.0877 0.117 Uiso 1 1 calc R . . . .
C103 C 0.2503(11) 0.8066(6) 0.1080(10) 0.101(4) Uani 1 1 d D U . . .
C104 C 0.1767(14) 0.7700(8) 0.1908(11) 0.117(5) Uani 1 1 d D U . . .
H10H H 0.1408 0.7472 0.1959 0.141 Uiso 1 1 calc R . . . .
H10I H 0.2112 0.7641 0.2225 0.141 Uiso 1 1 calc R . . . .
C105 C 0.1494(10) 0.8160(6) 0.1991(11) 0.127(6) Uani 1 1 d D U . . .
H10J H 0.1165 0.8230 0.1664 0.153 Uiso 1 1 calc R . . . .
H10K H 0.1273 0.8188 0.2398 0.153 Uiso 1 1 calc R . . . .
C106 C 0.2567(11) 0.8472(7) 0.1466(9) 0.132(6) Uani 1 1 d D U . . .
H106 H 0.2890 0.8705 0.1408 0.158 Uiso 1 1 calc R . . . .
C107 C 0.2063(12) 0.8469(8) 0.1952(11) 0.137(6) Uani 1 1 d D U . . .
S1 S 0.6134(2) 0.92525(17) 0.5562(3) 0.0850(15) Uani 1 1 d . . . . .
O6 O 0.6469(5) 0.9404(5) 0.6147(6) 0.086(4) Uani 1 1 d . . . . .
C92 C 0.6282(11) 0.9727(6) 0.5051(11) 0.096(6) Uani 1 1 d . U . . .
H92A H 0.6659 0.9907 0.5206 0.144 Uiso 1 1 calc GR . . . .
H92B H 0.5884 0.9919 0.5034 0.144 Uiso 1 1 calc GR . . . .
H92C H 0.6386 0.9612 0.4637 0.144 Uiso 1 1 calc GR . . . .
C98 C 0.5273(9) 0.9383(6) 0.5692(12) 0.112(8) Uani 1 1 d . . . . .
H98A H 0.5211 0.9481 0.6121 0.168 Uiso 1 1 calc GR . . . .
H98B H 0.5002 0.9110 0.5614 0.168 Uiso 1 1 calc GR . . . .
H98C H 0.5134 0.9628 0.5413 0.168 Uiso 1 1 calc DGR . . . .


_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 Au2 2.9417(6) 2_665 ?
Au1 C3 2.200(10) 2_665 ?
Au1 C6 2.211(11) . ?
Au1 C9 2.250(13) 2_665 ?
Au1 C28 2.257(10) . ?
Au2 Au1 2.9417(6) 2_665 ?
Au2 Au2 2.9168(8) 2_665 ?
Au2 Au3 3.0193(6) . ?
Au2 Au4 2.9121(6) . ?
Au2 Au5 2.9692(6) . ?
Au2 C7 1.996(12) . ?
Au2 C28 1.992(12) . ?
Au3 Au4 3.3007(7) . ?
Au3 C1 2.023(12) . ?
Au3 C3 1.990(12) . ?
Au4 C1 2.196(12) . ?
Au4 C2 1.963(13) . ?
Au4 C27 2.216(12) . ?
Au5 C2 2.216(11) . ?
Au5 C7 2.203(10) 2_665 ?
Au5 C19 2.175(14) . ?
Au5 C38 2.220(11) 2_665 ?
O1 C8 1.431(15) . ?
O2 C25 1.444(11) . ?
O3 C11 1.458(14) . ?
O4 C85 1.209(17) . ?
O5 C70 1.438(10) . ?
O7 C84 1.473(18) . ?
O8 C90 1.19(2) . ?
O9 C80 1.230(18) . ?
O10 C96 1.26(2) . ?
O11 C107 1.297(13) . ?
C1 C27 1.186(17) . ?
C2 C19 1.219(19) . ?
C3 Au1 2.200(10) 2_665 ?
C3 C9 1.231(17) . ?
C4 C5 1.542(17) . ?
C4 C8 1.604(17) . ?
C4 C23 1.549(16) . ?
C4 C41 1.546(16) . ?
C5 C17 1.528(17) . ?
C5 C54 1.508(17) . ?
C6 C8 1.428(17) . ?
C6 C28 1.247(16) . ?
C7 Au5 2.203(10) 2_665 ?
C7 C38 1.264(17) . ?
C8 C53 1.583(17) . ?
C9 Au1 2.250(13) 2_665 ?
C9 C11 1.482(18) . ?
C10 C11 1.540(16) . ?
C10 C18 1.546(16) . ?
C11 C32 1.557(17) . ?
C12 C21 1.610(17) . ?
C12 C24 1.534(19) . ?
C12 C25 1.554(19) . ?
C12 C26 1.507(17) . ?
C13 C32 1.500(17) . ?
C13 C46 1.559(18) . ?
C14 C24 1.493(19) . ?
C14 C39 1.526(19) . ?
C14 C42 1.504(17) . ?
C15 C17 1.532(17) . ?
C15 C36 1.538(17) . ?
C15 C62 1.544(18) . ?
C16 C18 1.558(15) . ?
C16 C32 1.521(17) . ?
C16 C64 1.497(16) . ?
C17 C58 1.57(2) . ?
C19 C70 1.52(2) . ?
C20 C40 1.515(19) . ?
C20 C42 1.546(16) . ?
C20 C56 1.563(19) . ?
C21 C63 1.511(18) . ?
C22 C41 1.507(19) . ?
C23 C36 1.524(16) . ?
C24 C33 1.514(17) . ?
C25 C35 1.524(18) . ?
C25 C38 1.481(17) . ?
C26 C43 1.577(17) . ?
C27 C84 1.488(17) . ?
C29 C47 1.55(2) . ?
C29 C72 1.569(19) . ?
C30 C32 1.595(17) . ?
C30 C77 1.58(2) . ?
C31 C34 1.56(2) . ?
C31 C59 1.46(2) . ?
C31 C79 1.55(2) . ?
C33 C35 1.51(2) . ?
C34 C44 1.52(2) . ?
C37 C45 1.509(18) . ?
C37 C51 1.45(2) . ?
C37 C76 1.54(2) . ?
C38 Au5 2.220(11) 2_665 ?
C39 C55 1.52(2) . ?
C40 C49 1.30(2) . ?
C40 C55 1.50(2) . ?
C42 C43 1.535(17) . ?
C44 C70 1.53(2) . ?
C45 C61 1.53(2) . ?
C45 C65 1.55(2) . ?
C46 C69 1.530(19) . ?
C47 C80 1.45(2) . ?
C48 C51 1.49(2) . ?
C48 C91 1.51(2) . ?
C49 C90 1.56(2) . ?
C50 C59 1.54(3) . ?
C50 C93 1.52(2) . ?
C51 C68 1.386(19) . ?
C52 C64 1.514(16) . ?
C52 C67 1.570(17) . ?
C53 C54 1.484(17) . ?
C56 C66 1.49(2) . ?
C57 C67 1.52(2) . ?
C57 C72 1.40(2) . ?
C57 C86 1.361(19) . ?
C58 C88 1.63(2) . ?
C59 C81 1.52(2) . ?
C60 C73 1.41(2) . ?
C60 C74 1.55(2) . ?
C60 C84 1.525(19) . ?
C60 C100 1.58(2) . ?
C61 C73 1.511(19) . ?
C62 C78 1.53(2) . ?
C62 C82 1.51(2) . ?
C64 C69 1.482(16) . ?
C65 C74 1.530(17) . ?
C65 C91 1.56(2) . ?
C66 C90 1.50(3) . ?
C68 C85 1.46(2) . ?
C69 C72 1.541(17) . ?
C70 C79 1.54(2) . ?
C71 C79 1.579(19) . ?
C71 C89 1.46(2) . ?
C74 C95 1.57(2) . ?
C75 C84 1.50(2) . ?
C75 C95 1.61(2) . ?
C76 C83 1.567(19) . ?
C78 C88 1.41(2) . ?
C78 C94 1.30(2) . ?
C79 C87 1.54(2) . ?
C80 C86 1.50(2) . ?
C81 C97 1.55(3) . ?
C81 C102 1.47(3) . ?
C82 C99 1.50(2) . ?
C83 C85 1.49(2) . ?
C87 C97 1.48(2) . ?
C93 C103 1.54(3) . ?
C94 C96 1.40(3) . ?
C96 C99 1.563(13) . ?
C100 C101 1.46(3) . ?
C102 C103 1.433(13) . ?
C102 C104 1.69(3) . ?
C103 C106 1.430(12) . ?
C104 C105 1.435(13) . ?
C105 C107 1.429(12) . ?
C106 C107 1.431(12) . ?
S1 O6 1.472(13) . ?
S1 C92 1.76(2) . ?
S1 C98 1.756(19) . ?

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
C3 Au1 Au2 85.2(3) 2_665 2_665 ?
C3 Au1 C6 160.4(4) 2_665 . ?
C3 Au1 C9 32.1(4) 2_665 2_665 ?
C3 Au1 C28 164.9(4) 2_665 . ?
C6 Au1 Au2 108.6(3) . 2_665 ?
C6 Au1 C9 134.5(4) . 2_665 ?
C6 Au1 C28 32.4(4) . . ?
C9 Au1 Au2 116.4(3) 2_665 2_665 ?
C9 Au1 C28 162.0(4) 2_665 . ?
C28 Au1 Au2 79.8(3) . 2_665 ?
Au1 Au2 Au3 72.252(15) 2_665 . ?
Au1 Au2 Au5 144.950(19) 2_665 . ?
Au2 Au2 Au1 75.131(14) 2_665 2_665 ?
Au2 Au2 Au3 146.585(15) 2_665 . ?
Au2 Au2 Au5 70.881(16) 2_665 . ?
Au4 Au2 Au1 139.74(2) . 2_665 ?
Au4 Au2 Au2 145.05(2) . 2_665 ?
Au4 Au2 Au3 67.597(15) . . ?
Au4 Au2 Au5 74.305(16) . . ?
Au5 Au2 Au3 139.243(19) . . ?
C7 Au2 Au1 86.2(3) . 2_665 ?
C7 Au2 Au2 91.8(3) . 2_665 ?
C7 Au2 Au3 93.1(3) . . ?
C7 Au2 Au4 92.9(3) . . ?
C7 Au2 Au5 103.0(3) . . ?
C28 Au2 Au1 90.7(3) . 2_665 ?
C28 Au2 Au2 84.6(3) . 2_665 ?
C28 Au2 Au3 88.7(3) . . ?
C28 Au2 Au4 91.3(3) . . ?
C28 Au2 Au5 78.0(3) . . ?
C28 Au2 C7 175.8(4) . . ?
Au2 Au3 Au4 54.655(13) . . ?
C1 Au3 Au2 94.4(3) . . ?
C1 Au3 Au4 40.5(3) . . ?
C3 Au3 Au2 86.8(3) . . ?
C3 Au3 Au4 141.1(3) . . ?
C3 Au3 C1 177.2(5) . . ?
Au2 Au4 Au3 57.748(14) . . ?
C1 Au4 Au2 93.8(3) . . ?
C1 Au4 Au3 36.7(3) . . ?
C1 Au4 C27 31.2(4) . . ?
C2 Au4 Au2 87.1(3) . . ?
C2 Au4 Au3 143.9(3) . . ?
C2 Au4 C1 178.7(5) . . ?
C2 Au4 C27 148.2(4) . . ?
C27 Au4 Au2 124.3(3) . . ?
C27 Au4 Au3 67.9(3) . . ?
C2 Au5 Au2 81.3(3) . . ?
C2 Au5 C38 157.7(5) . 2_665 ?
C7 Au5 Au2 86.5(3) 2_665 . ?
C7 Au5 C2 167.8(5) 2_665 . ?
C7 Au5 C38 33.2(4) 2_665 2_665 ?
C19 Au5 Au2 113.4(4) . . ?
C19 Au5 C2 32.2(5) . . ?
C19 Au5 C7 159.9(5) . 2_665 ?
C19 Au5 C38 128.6(5) . 2_665 ?
C38 Au5 Au2 117.1(3) 2_665 . ?
Au3 C1 Au4 102.8(5) . . ?
C27 C1 Au3 178.0(11) . . ?
C27 C1 Au4 75.3(8) . . ?
Au4 C2 Au5 116.3(5) . . ?
C19 C2 Au4 171.0(11) . . ?
C19 C2 Au5 72.0(8) . . ?
Au3 C3 Au1 114.0(6) . 2_665 ?
C9 C3 Au1 76.2(8) . 2_665 ?
C9 C3 Au3 169.8(10) . . ?
C5 C4 C8 99.0(10) . . ?
C5 C4 C23 106.0(10) . . ?
C5 C4 C41 114.2(10) . . ?
C23 C4 C8 114.6(9) . . ?
C41 C4 C8 108.8(10) . . ?
C41 C4 C23 113.5(10) . . ?
C17 C5 C4 110.7(10) . . ?
C54 C5 C4 104.5(10) . . ?
C54 C5 C17 117.7(10) . . ?
C8 C6 Au1 123.4(8) . . ?
C28 C6 Au1 75.8(7) . . ?
C28 C6 C8 160.7(12) . . ?
Au2 C7 Au5 108.7(5) . 2_665 ?
C38 C7 Au2 171.3(10) . . ?
C38 C7 Au5 74.1(7) . 2_665 ?
O1 C8 C4 112.5(11) . . ?
O1 C8 C53 111.1(9) . . ?
C6 C8 O1 107.4(9) . . ?
C6 C8 C4 113.2(9) . . ?
C6 C8 C53 111.2(11) . . ?
C53 C8 C4 101.5(9) . . ?
C3 C9 Au1 71.7(8) . 2_665 ?
C3 C9 C11 169.1(13) . . ?
C11 C9 Au1 119.2(8) . 2_665 ?
C11 C10 C18 107.2(9) . . ?
O3 C11 C9 110.0(10) . . ?
O3 C11 C10 112.6(9) . . ?
O3 C11 C32 109.5(9) . . ?
C9 C11 C10 111.2(10) . . ?
C9 C11 C32 110.4(10) . . ?
C10 C11 C32 103.0(10) . . ?
C24 C12 C21 110.3(11) . . ?
C24 C12 C25 99.5(10) . . ?
C25 C12 C21 108.6(10) . . ?
C26 C12 C21 111.0(10) . . ?
C26 C12 C24 108.5(11) . . ?
C26 C12 C25 118.3(11) . . ?
C32 C13 C46 109.6(11) . . ?
C24 C14 C39 112.9(11) . . ?
C24 C14 C42 110.8(10) . . ?
C42 C14 C39 109.6(12) . . ?
C17 C15 C36 110.3(10) . . ?
C17 C15 C62 110.2(10) . . ?
C36 C15 C62 111.3(11) . . ?
C32 C16 C18 103.3(9) . . ?
C64 C16 C18 119.8(10) . . ?
C64 C16 C32 116.2(10) . . ?
C5 C17 C15 108.7(10) . . ?
C5 C17 C58 108.8(10) . . ?
C15 C17 C58 108.8(10) . . ?
C10 C18 C16 103.5(10) . . ?
C2 C19 Au5 75.8(9) . . ?
C2 C19 C70 154.6(13) . . ?
C70 C19 Au5 129.4(9) . . ?
C40 C20 C42 111.5(10) . . ?
C40 C20 C56 109.3(11) . . ?
C42 C20 C56 110.7(10) . . ?
C63 C21 C12 115.2(12) . . ?
C36 C23 C4 108.6(9) . . ?
C14 C24 C12 114.6(11) . . ?
C14 C24 C33 119.4(11) . . ?
C33 C24 C12 104.6(11) . . ?
O2 C25 C12 113.5(11) . . ?
O2 C25 C35 113.3(10) . . ?
O2 C25 C38 106.5(10) . . ?
C35 C25 C12 102.9(10) . . ?
C38 C25 C12 109.1(9) . . ?
C38 C25 C35 111.7(11) . . ?
C12 C26 C43 111.0(10) . . ?
C1 C27 Au4 73.5(8) . . ?
C1 C27 C84 169.3(13) . . ?
C84 C27 Au4 116.3(9) . . ?
Au2 C28 Au1 114.3(5) . . ?
C6 C28 Au1 71.8(7) . . ?
C6 C28 Au2 172.8(9) . . ?
C47 C29 C72 109.8(14) . . ?
C77 C30 C32 111.6(13) . . ?
C59 C31 C34 120.8(12) . . ?
C59 C31 C79 115.8(14) . . ?
C79 C31 C34 102.0(13) . . ?
C11 C32 C30 109.2(10) . . ?
C13 C32 C11 117.2(11) . . ?
C13 C32 C16 107.7(10) . . ?
C13 C32 C30 112.4(10) . . ?
C16 C32 C11 100.8(9) . . ?
C16 C32 C30 108.6(11) . . ?
C35 C33 C24 104.3(11) . . ?
C44 C34 C31 105.8(12) . . ?
C33 C35 C25 108.1(11) . . ?
C23 C36 C15 114.9(10) . . ?
C45 C37 C76 111.6(12) . . ?
C51 C37 C45 112.8(12) . . ?
C51 C37 C76 112.8(12) . . ?
C7 C38 Au5 72.7(7) . 2_665 ?
C7 C38 C25 165.0(11) . . ?
C25 C38 Au5 121.7(8) . 2_665 ?
C55 C39 C14 110.7(11) . . ?
C49 C40 C20 122.0(14) . . ?
C49 C40 C55 120.7(14) . . ?
C55 C40 C20 117.0(13) . . ?
C22 C41 C4 117.1(12) . . ?
C14 C42 C20 113.6(10) . . ?
C14 C42 C43 112.9(11) . . ?
C43 C42 C20 109.8(10) . . ?
C42 C43 C26 111.3(9) . . ?
C34 C44 C70 107.0(13) . . ?
C37 C45 C61 113.6(11) . . ?
C37 C45 C65 111.0(11) . . ?
C61 C45 C65 107.9(13) . . ?
C69 C46 C13 113.5(10) . . ?
C80 C47 C29 109.7(13) . . ?
C51 C48 C91 111.6(12) . . ?
C40 C49 C90 125.9(17) . . ?
C93 C50 C59 112.2(16) . . ?
C37 C51 C48 121.3(12) . . ?
C68 C51 C37 120.5(15) . . ?
C68 C51 C48 118.0(14) . . ?
C64 C52 C67 112.4(10) . . ?
C54 C53 C8 108.2(10) . . ?
C53 C54 C5 105.1(10) . . ?
C40 C55 C39 112.4(12) . . ?
C66 C56 C20 114.3(13) . . ?
C72 C57 C67 122.2(12) . . ?
C86 C57 C67 112.6(15) . . ?
C86 C57 C72 125.1(14) . . ?
C17 C58 C88 100.8(13) . . ?
C31 C59 C50 111.3(14) . . ?
C31 C59 C81 112.6(12) . . ?
C81 C59 C50 105.9(15) . . ?
C73 C60 C74 107.3(13) . . ?
C73 C60 C84 120.5(14) . . ?
C73 C60 C100 114.5(15) . . ?
C74 C60 C100 109.7(14) . . ?
C84 C60 C74 95.0(12) . . ?
C84 C60 C100 107.8(13) . . ?
C73 C61 C45 114.2(12) . . ?
C78 C62 C15 114.6(13) . . ?
C82 C62 C15 112.8(13) . . ?
C82 C62 C78 108.7(14) . . ?
C16 C64 C52 111.2(9) . . ?
C69 C64 C16 112.4(10) . . ?
C69 C64 C52 112.7(10) . . ?
C45 C65 C91 107.0(12) . . ?
C74 C65 C45 110.1(12) . . ?
C74 C65 C91 112.2(14) . . ?
C56 C66 C90 112.7(14) . . ?
C57 C67 C52 110.5(12) . . ?
C51 C68 C85 125.3(16) . . ?
C46 C69 C72 114.1(11) . . ?
C64 C69 C46 110.8(10) . . ?
C64 C69 C72 113.7(12) . . ?
O5 C70 C19 108.0(10) . . ?
O5 C70 C44 113.3(12) . . ?
O5 C70 C79 114.9(13) . . ?
C19 C70 C44 110.4(12) . . ?
C19 C70 C79 106.8(11) . . ?
C44 C70 C79 103.2(11) . . ?
C89 C71 C79 117.2(14) . . ?
C57 C72 C29 113.1(11) . . ?
C57 C72 C69 110.6(10) . . ?
C69 C72 C29 110.6(12) . . ?
C60 C73 C61 113.8(15) . . ?
C60 C74 C95 106.6(13) . . ?
C65 C74 C60 113.3(13) . . ?
C65 C74 C95 115.6(12) . . ?
C84 C75 C95 105.1(12) . . ?
C37 C76 C83 110.9(13) . . ?
C88 C78 C62 115.1(13) . . ?
C94 C78 C62 123.6(16) . . ?
C94 C78 C88 121.0(15) . . ?
C31 C79 C71 109.9(12) . . ?
C70 C79 C31 101.5(12) . . ?
C70 C79 C71 110.8(14) . . ?
C70 C79 C87 122.0(12) . . ?
C87 C79 C31 104.3(14) . . ?
C87 C79 C71 107.7(14) . . ?
O9 C80 C47 121.8(15) . . ?
O9 C80 C86 119.3(16) . . ?
C47 C80 C86 118.8(12) . . ?
C59 C81 C97 107.9(16) . . ?
C102 C81 C59 115.1(14) . . ?
C102 C81 C97 113.0(17) . . ?
C99 C82 C62 116.9(16) . . ?
C85 C83 C76 112.9(13) . . ?
O7 C84 C27 106.2(11) . . ?
O7 C84 C60 108.7(13) . . ?
O7 C84 C75 107.9(13) . . ?
C27 C84 C60 115.1(12) . . ?
C27 C84 C75 108.9(13) . . ?
C75 C84 C60 109.7(12) . . ?
O4 C85 C68 123.0(17) . . ?
O4 C85 C83 122.1(15) . . ?
C68 C85 C83 114.9(14) . . ?
C57 C86 C80 118.9(13) . . ?
C97 C87 C79 116.2(14) . . ?
C78 C88 C58 117.2(13) . . ?
O8 C90 C49 121(2) . . ?
O8 C90 C66 126.7(19) . . ?
C66 C90 C49 112.5(18) . . ?
C48 C91 C65 109.5(14) . . ?
C50 C93 C103 111.2(15) . . ?
C78 C94 C96 123.1(16) . . ?
C74 C95 C75 99.1(12) . . ?
O10 C96 C94 121.9(18) . . ?
O10 C96 C99 118.3(19) . . ?
C94 C96 C99 119.8(17) . . ?
C87 C97 C81 115.3(15) . . ?
C82 C99 C96 108.7(16) . . ?
C101 C100 C60 116(2) . . ?
C81 C102 C104 114.3(15) . . ?
C103 C102 C81 112.1(18) . . ?
C103 C102 C104 106.7(19) . . ?
C102 C103 C93 115.2(17) . . ?
C106 C103 C93 115.4(17) . . ?
C106 C103 C102 129(2) . . ?
C105 C104 C102 109.8(18) . . ?
C107 C105 C104 106(2) . . ?
C103 C106 C107 110.3(16) . . ?
O11 C107 C105 117.1(11) . . ?
O11 C107 C106 116.5(11) . . ?
C105 C107 C106 126.0(16) . . ?
O6 S1 C92 102.5(9) . . ?
O6 S1 C98 103.6(10) . . ?
C98 S1 C92 95.3(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.030 -0.850 0.000 3407.1 869.2 ?
2 0.120 0.788 0.564 18.5 0.0 ?
3 0.380 0.288 0.436 18.5 0.0 ?
4 0.620 0.712 0.436 18.5 0.0 ?
5 0.880 0.212 0.564 18.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.743
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.844(8)
2 0.156(8)

