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

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

data_t
_database_code_depnum_ccdc_archive 'CCDC 1856988'
loop_
_audit_author_name
_audit_author_address
AuTUCl
;Wuhan University
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H12 Au0.5 Cl2 N2 S), C F3 O3 S, C3 H7'
_chemical_formula_sum            'C34 H31 Au Cl4 F3 N4 O3 S3'
_chemical_formula_weight         1035.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   18.2211(10)
_cell_length_b                   18.9776(10)
_cell_length_c                   11.1500(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3855.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41889
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.133
_diffrn_reflns_theta_min         1.549
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                10312
_reflns_number_total             12623
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3993 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         12623
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.051
_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)+(0.0318P)²+0.6352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
; 
1. 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 
2. Restrained distances 
 C1S-C2S = C3S-C2S 
 1.51 with sigma of 0.01 
 C3S_$1-C3S 
 1.51 with sigma of 0.01 
 C2S-C1S = C3S-C2S 
 1.51 with sigma of 0.01 
 C1S-C3S 
 2.54 with sigma of 0.02 
 C3S_$1-C2S 
 2.54 with sigma of 0.02 
 C3S-C2S_$1 
 2.54 with sigma of 0.02 
 C3S-C1S 
 2.54 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C1S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
4.a Secondary CH2 refined with riding coordinates: 
 C17(H17A,H17B), C2(H2A,H2B), C3(H3A,H3B), C18(H18A,H18B), C3S(H3SA,H3SB), 
 C2S(H2SA,H2SB) 
4.b Aromatic/amide H refined with riding coordinates: 
 C11(H11), C9(H9), C14(H14), C27(H27), C30(H30), C12(H12), C21(H21), C26(H26), 
 C24(H24), C23(H23), C20(H20), C5(H5), C8(H8), C6(H6), C29(H29), C15(H15) 
4.c Idealised Me refined as rotating group: 
 C1S(H1SA,H1SB,H1SC) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.5000 0.5000 0.31365(2) 0.02730(6) Uani 1 2 d S T P . .
Au2 Au 0.5000 0.5000 0.77073(2) 0.02841(6) Uani 1 2 d S T P . .
S1 S 0.37464(6) 0.49471(8) 0.30475(11) 0.0363(2) Uani 1 1 d . . . . .
S2 S 0.37593(6) 0.51500(6) 0.76079(12) 0.0354(3) Uani 1 1 d . . . . .
Cl4 Cl 0.68546(8) 0.71903(9) 0.86861(16) 0.0546(4) Uani 1 1 d . . . . .
S3 S 0.25746(9) 0.75247(8) 0.74358(13) 0.0460(3) Uani 1 1 d . . . . .
Cl2 Cl 0.66570(8) 0.26155(8) 0.32610(14) 0.0472(3) Uani 1 1 d . . . . .
Cl3 Cl 0.05038(8) 0.39909(9) 0.67107(18) 0.0576(4) Uani 1 1 d . . . . .
Cl1 Cl 0.05558(10) 0.67202(10) 0.4330(2) 0.0703(5) Uani 1 1 d . . . . .
C4 C 0.2288(2) 0.5043(3) 0.4515(4) 0.0319(8) Uani 1 1 d . . . . .
C11 C 0.5097(3) 0.3586(2) 0.5153(4) 0.0337(11) Uani 1 1 d . . . . .
H11 H 0.5047 0.3806 0.5915 0.040 Uiso 1 1 calc R . . . .
C9 C 0.2450(3) 0.5726(3) 0.4851(6) 0.0436(13) Uani 1 1 d . . . . .
H9 H 0.2926 0.5837 0.5140 0.052 Uiso 1 1 calc R . . . .
N1 N 0.2808(2) 0.4489(2) 0.4719(4) 0.0354(9) Uani 1 1 d . . . . .
N4 N 0.3924(2) 0.5973(2) 0.9619(4) 0.0369(9) Uani 1 1 d . . . . .
C16 C 0.3506(2) 0.5583(2) 0.8892(4) 0.0292(9) Uani 1 1 d . . . . .
C14 C 0.5229(3) 0.2944(3) 0.2933(5) 0.0348(11) Uani 1 1 d . . . . .
H14 H 0.5278 0.2721 0.2175 0.042 Uiso 1 1 calc R . . . .
N3 N 0.2821(2) 0.5554(2) 0.9292(4) 0.0355(9) Uani 1 1 d . . . . .
C13 C 0.5817(3) 0.2968(2) 0.3714(5) 0.0335(10) Uani 1 1 d . . . . .
C17 C 0.2701(3) 0.5992(4) 1.0357(6) 0.0557(17) Uani 1 1 d . . . . .
H17A H 0.2527 0.5706 1.1044 0.067 Uiso 1 1 calc R . . . .
H17B H 0.2341 0.6372 1.0195 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4513(3) 0.3584(2) 0.4363(5) 0.0289(9) Uani 1 1 d . . . . .
C27 C 0.5418(3) 0.6995(3) 0.8227(5) 0.0392(12) Uani 1 1 d . . . . .
H27 H 0.5492 0.7309 0.7574 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5212(3) 0.6098(3) 1.0152(5) 0.0375(11) Uani 1 1 d . . . . .
H30 H 0.5136 0.5791 1.0813 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5990(3) 0.6829(3) 0.8980(5) 0.0362(11) Uani 1 1 d . . . . .
C12 C 0.5767(3) 0.3267(3) 0.4838(5) 0.0340(11) Uani 1 1 d . . . . .
H12 H 0.6169 0.3256 0.5380 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2681(3) 0.3956(3) 0.5661(5) 0.0386(12) Uani 1 1 d . . . . .
H2A H 0.2279 0.3631 0.5434 0.046 Uiso 1 1 calc R . . . .
H2B H 0.2560 0.4180 0.6438 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3416(3) 0.3570(3) 0.5724(5) 0.0361(11) Uani 1 1 d . . . . .
H3A H 0.3659 0.3648 0.6507 0.043 Uiso 1 1 calc R . . . .
H3B H 0.3352 0.3057 0.5595 0.043 Uiso 1 1 calc R . . . .
C1 C 0.3473(3) 0.4419(2) 0.4223(4) 0.0299(9) Uani 1 1 d . . . . .
C21 C 0.1271(3) 0.5160(3) 0.7276(5) 0.0407(12) Uani 1 1 d . . . . .
H21 H 0.0974 0.5393 0.6699 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4734(3) 0.6701(3) 0.8429(5) 0.0349(10) Uani 1 1 d . . . . .
H26 H 0.4335 0.6807 0.7912 0.042 Uiso 1 1 calc R . . . .
C19 C 0.2237(2) 0.5180(2) 0.8714(5) 0.0317(10) Uani 1 1 d . . . . .
C25 C 0.4638(3) 0.6251(3) 0.9388(5) 0.0325(10) Uani 1 1 d . . . . .
C18 C 0.3468(3) 0.6294(3) 1.0594(5) 0.0438(13) Uani 1 1 d . . . . .
H18A H 0.3467 0.6815 1.0538 0.053 Uiso 1 1 calc R . . . .
H18B H 0.3650 0.6154 1.1396 0.053 Uiso 1 1 calc R . . . .
C24 C 0.2110(3) 0.4483(3) 0.8987(5) 0.0383(11) Uani 1 1 d . . . . .
H24 H 0.2398 0.4256 0.9583 0.046 Uiso 1 1 calc R . . . .
C22 C 0.1160(3) 0.4456(3) 0.7525(5) 0.0373(11) Uani 1 1 d . . . . .
O1 O 0.3017(2) 0.6902(2) 0.7391(5) 0.0617(13) Uani 1 1 d . . . . .
C23 C 0.1562(3) 0.4111(3) 0.8392(6) 0.0419(12) Uani 1 1 d . . . . .
H23 H 0.1467 0.3631 0.8578 0.050 Uiso 1 1 calc R . . . .
F1 F 0.3773(3) 0.8273(3) 0.7472(5) 0.0890(15) Uani 1 1 d . . . . .
F2 F 0.3372(3) 0.7984(3) 0.9220(4) 0.0892(15) Uani 1 1 d . . . . .
C7 C 0.1236(3) 0.6071(3) 0.4355(5) 0.0431(13) Uani 1 1 d . . . . .
C20 C 0.1813(3) 0.5519(3) 0.7867(5) 0.0397(11) Uani 1 1 d . . . . .
H20 H 0.1896 0.6003 0.7694 0.048 Uiso 1 1 calc R . . . .
O3 O 0.1968(3) 0.7497(4) 0.8240(6) 0.0887(19) Uani 1 1 d . . . . .
C5 C 0.1599(3) 0.4876(3) 0.4109(6) 0.0492(14) Uani 1 1 d . . . . .
H5 H 0.1488 0.4405 0.3883 0.059 Uiso 1 1 calc R . . . .
C8 C 0.1921(3) 0.6254(3) 0.4769(6) 0.0444(13) Uani 1 1 d . . . . .
H8 H 0.2030 0.6725 0.4992 0.053 Uiso 1 1 calc R . . . .
F3 F 0.2830(3) 0.8801(2) 0.8190(5) 0.0978(18) Uani 1 1 d . . . . .
C6 C 0.1060(3) 0.5398(3) 0.4028(7) 0.0528(15) Uani 1 1 d . . . . .
H6 H 0.0580 0.5287 0.3752 0.063 Uiso 1 1 calc R . . . .
N2 N 0.3840(2) 0.3894(2) 0.4734(4) 0.0302(8) Uani 1 1 d . . . . .
C29 C 0.5900(3) 0.6392(3) 0.9957(5) 0.0403(12) Uani 1 1 d . . . . .
H29 H 0.6297 0.6294 1.0483 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4572(3) 0.3244(3) 0.3262(5) 0.0311(10) Uani 1 1 d . . . . .
H15 H 0.4161 0.3220 0.2740 0.037 Uiso 1 1 calc R . . . .
O2 O 0.2403(4) 0.7823(3) 0.6298(5) 0.0866(18) Uani 1 1 d . . . . .
C31 C 0.3174(5) 0.8176(3) 0.8107(6) 0.0591(17) Uani 1 1 d . . . . .
C1S C 0.4567(6) 0.1488(5) 1.0258(9) 0.118(4) Uani 1 1 d D U . . .
H1SA H 0.5033 0.1720 1.0067 0.177 Uiso 1 1 calc GR . . . .
H1SB H 0.4598 0.1272 1.1055 0.177 Uiso 1 1 calc GR . . . .
H1SC H 0.4171 0.1838 1.0250 0.177 Uiso 1 1 calc GR . . . .
C3S C 0.5024(9) 0.0385(3) 0.929(2) 0.36(2) Uani 1 1 d D U . . .
H3SA H 0.5326 0.0508 0.8579 0.433 Uiso 1 1 calc R . . . .
H3SB H 0.5323 0.0509 0.9999 0.433 Uiso 1 1 calc R . . . .
C2S C 0.4401(7) 0.0894(6) 0.9284(14) 0.167(6) Uani 1 1 d D U . . .
H2SA H 0.3938 0.0648 0.9483 0.201 Uiso 1 1 calc R . . . .
H2SB H 0.4349 0.1110 0.8480 0.201 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 S1 2.2885(11) 2_665 ?
Au1 S1 2.2886(11) . ?
Au2 S2 2.2813(12) 2_665 ?
Au2 S2 2.2813(12) . ?
S1 C1 1.723(5) . ?
S2 C16 1.714(5) . ?
Cl4 C28 1.749(5) . ?
S3 O1 1.431(4) . ?
S3 O3 1.424(5) . ?
S3 O2 1.424(5) . ?
S3 C31 1.811(8) . ?
Cl2 C13 1.746(5) . ?
Cl3 C22 1.742(5) . ?
Cl1 C7 1.748(5) . ?
C4 C9 1.382(8) . ?
C4 N1 1.432(6) . ?
C4 C5 1.371(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(7) . ?
C11 C12 1.407(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(8) . ?
N1 C2 1.477(7) . ?
N1 C1 1.339(6) . ?
N4 C16 1.336(6) . ?
N4 C25 1.428(7) . ?
N4 C18 1.498(7) . ?
C16 N3 1.328(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(7) . ?
C14 C15 1.376(7) . ?
N3 C17 1.467(7) . ?
N3 C19 1.431(6) . ?
C13 C12 1.379(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(8) . ?
C10 N2 1.421(6) . ?
C10 C15 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(8) . ?
C27 C26 1.384(8) . ?
C30 H30 0.9500 . ?
C30 C25 1.379(7) . ?
C30 C29 1.389(8) . ?
C28 C29 1.379(8) . ?
C12 H12 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N2 1.481(6) . ?
C1 N2 1.329(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C21 C20 1.370(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.379(7) . ?
C19 C24 1.378(7) . ?
C19 C20 1.379(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.392(8) . ?
C22 C23 1.379(8) . ?
C23 H23 0.9500 . ?
F1 C31 1.314(9) . ?
F2 C31 1.344(8) . ?
C7 C8 1.375(8) . ?
C7 C6 1.367(9) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.398(8) . ?
C8 H8 0.9500 . ?
F3 C31 1.344(8) . ?
C6 H6 0.9500 . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.593(9) . ?
C3S C3S 1.466(13) 2_655 ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.491(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Au1 S1 175.03(6) 2_665 . ?
S2 Au2 S2 174.43(7) 2_665 . ?
C1 S1 Au1 106.32(17) . . ?
C16 S2 Au2 106.61(16) . . ?
O1 S3 C31 103.8(3) . . ?
O3 S3 O1 115.4(4) . . ?
O3 S3 C31 103.5(4) . . ?
O2 S3 O1 114.9(4) . . ?
O2 S3 O3 113.9(4) . . ?
O2 S3 C31 103.2(4) . . ?
C9 C4 N1 120.3(4) . . ?
C5 C4 C9 120.0(5) . . ?
C5 C4 N1 119.3(5) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C4 C9 H9 119.7 . . ?
C4 C9 C8 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C4 N1 C2 120.8(4) . . ?
C1 N1 C4 127.3(4) . . ?
C1 N1 C2 111.6(4) . . ?
C16 N4 C25 127.9(4) . . ?
C16 N4 C18 110.5(4) . . ?
C25 N4 C18 119.1(4) . . ?
N4 C16 S2 128.3(4) . . ?
N3 C16 S2 120.9(4) . . ?
N3 C16 N4 110.8(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.5(5) . . ?
C16 N3 C17 112.8(4) . . ?
C16 N3 C19 124.7(4) . . ?
C19 N3 C17 122.3(4) . . ?
C14 C13 Cl2 119.0(4) . . ?
C12 C13 Cl2 118.6(4) . . ?
C12 C13 C14 122.4(4) . . ?
N3 C17 H17A 111.3 . . ?
N3 C17 H17B 111.3 . . ?
N3 C17 C18 102.5(4) . . ?
H17A C17 H17B 109.2 . . ?
C18 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C11 C10 N2 118.5(4) . . ?
C11 C10 C15 120.3(4) . . ?
C15 C10 N2 121.0(4) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.3(5) . . ?
C26 C27 H27 120.3 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C27 C28 Cl4 118.5(4) . . ?
C27 C28 C29 122.1(5) . . ?
C29 C28 Cl4 119.4(4) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.5(5) . . ?
C13 C12 H12 121.3 . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 103.0(4) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N2 C3 C2 103.0(4) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
N1 C1 S1 121.2(4) . . ?
N2 C1 S1 128.1(4) . . ?
N2 C1 N1 110.7(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.3 . . ?
C24 C19 N3 120.0(5) . . ?
C24 C19 C20 120.3(5) . . ?
C20 C19 N3 119.6(4) . . ?
C30 C25 N4 120.1(5) . . ?
C26 C25 N4 119.0(5) . . ?
C26 C25 C30 120.9(5) . . ?
N4 C18 C17 103.2(4) . . ?
N4 C18 H18A 111.1 . . ?
N4 C18 H18B 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C21 C22 Cl3 119.1(4) . . ?
C21 C22 C23 121.6(5) . . ?
C23 C22 Cl3 119.3(4) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 C24 118.3(5) . . ?
C22 C23 H23 120.9 . . ?
C8 C7 Cl1 118.1(5) . . ?
C6 C7 Cl1 119.2(5) . . ?
C6 C7 C8 122.6(5) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C9 C8 H8 121.0 . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 H8 121.0 . . ?
C7 C6 C5 118.7(5) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C10 N2 C3 119.7(4) . . ?
C1 N2 C10 128.3(4) . . ?
C1 N2 C3 111.6(4) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 H29 120.9 . . ?
C14 C15 C10 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
F1 C31 S3 111.9(5) . . ?
F1 C31 F2 108.2(7) . . ?
F1 C31 F3 107.5(6) . . ?
F2 C31 S3 111.0(5) . . ?
F2 C31 F3 107.5(6) . . ?
F3 C31 S3 110.5(6) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C3S H3SA 105.6 2_655 . ?
C3S C3S H3SB 105.6 2_655 . ?
C3S C3S C2S 127.0(17) 2_655 . ?
H3SA C3S H3SB 106.1 . . ?
C2S C3S H3SA 105.6 . . ?
C2S C3S H3SB 105.6 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
C3S C2S C1S 108.2(10) . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 S1 C1 N1 153.6(4) . . . . ?
Au1 S1 C1 N2 -28.9(5) . . . . ?
Au2 S2 C16 N4 21.1(5) . . . . ?
Au2 S2 C16 N3 -158.3(4) . . . . ?
S1 C1 N2 C10 -7.6(8) . . . . ?
S1 C1 N2 C3 179.9(4) . . . . ?
S2 C16 N3 C17 -176.4(4) . . . . ?
S2 C16 N3 C19 -0.8(7) . . . . ?
Cl4 C28 C29 C30 -178.4(4) . . . . ?
Cl2 C13 C12 C11 176.1(4) . . . . ?
Cl3 C22 C23 C24 176.7(4) . . . . ?
Cl1 C7 C8 C9 176.5(5) . . . . ?
Cl1 C7 C6 C5 -176.9(5) . . . . ?
C4 C9 C8 C7 0.6(9) . . . . ?
C4 N1 C2 C3 -169.7(5) . . . . ?
C4 N1 C1 S1 -10.1(7) . . . . ?
C4 N1 C1 N2 172.0(5) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C11 C10 N2 C3 -66.3(6) . . . . ?
C11 C10 N2 C1 121.7(5) . . . . ?
C11 C10 C15 C14 -3.6(7) . . . . ?
C9 C4 N1 C2 107.7(6) . . . . ?
C9 C4 N1 C1 -64.8(7) . . . . ?
C9 C4 C5 C6 0.3(9) . . . . ?
N1 C4 C9 C8 -173.4(5) . . . . ?
N1 C4 C5 C6 173.0(6) . . . . ?
N1 C2 C3 N2 -4.9(5) . . . . ?
N1 C1 N2 C10 170.1(5) . . . . ?
N1 C1 N2 C3 -2.4(6) . . . . ?
N4 C16 N3 C17 4.1(6) . . . . ?
N4 C16 N3 C19 179.7(5) . . . . ?
C16 N4 C25 C30 -124.0(6) . . . . ?
C16 N4 C25 C26 59.2(7) . . . . ?
C16 N4 C18 C17 2.9(6) . . . . ?
C16 N3 C17 C18 -2.0(7) . . . . ?
C16 N3 C19 C24 89.0(7) . . . . ?
C16 N3 C19 C20 -89.8(6) . . . . ?
C14 C13 C12 C11 -3.5(7) . . . . ?
N3 C17 C18 N4 -0.5(6) . . . . ?
N3 C19 C24 C23 -177.4(5) . . . . ?
N3 C19 C20 C21 177.5(5) . . . . ?
C13 C14 C15 C10 1.5(7) . . . . ?
C17 N3 C19 C24 -95.7(7) . . . . ?
C17 N3 C19 C20 85.5(7) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C27 C28 C29 C30 2.0(8) . . . . ?
C27 C26 C25 N4 177.4(5) . . . . ?
C27 C26 C25 C30 0.6(8) . . . . ?
C28 C27 C26 C25 0.6(8) . . . . ?
C12 C11 C10 N2 178.1(4) . . . . ?
C12 C11 C10 C15 2.1(7) . . . . ?
C2 N1 C1 S1 176.8(4) . . . . ?
C2 N1 C1 N2 -1.1(6) . . . . ?
C2 C3 N2 C10 -168.6(4) . . . . ?
C2 C3 N2 C1 4.7(5) . . . . ?
C1 N1 C2 C3 3.9(6) . . . . ?
C21 C22 C23 C24 -2.6(8) . . . . ?
C26 C27 C28 Cl4 178.4(4) . . . . ?
C26 C27 C28 C29 -1.9(8) . . . . ?
C19 N3 C17 C18 -177.8(5) . . . . ?
C19 C24 C23 C22 0.6(8) . . . . ?
C25 N4 C16 S2 14.6(8) . . . . ?
C25 N4 C16 N3 -166.0(5) . . . . ?
C25 N4 C18 C17 166.4(5) . . . . ?
C25 C30 C29 C28 -0.7(8) . . . . ?
C18 N4 C16 S2 176.2(4) . . . . ?
C18 N4 C16 N3 -4.3(6) . . . . ?
C18 N4 C25 C30 75.7(6) . . . . ?
C18 N4 C25 C26 -101.0(6) . . . . ?
C24 C19 C20 C21 -1.2(8) . . . . ?
C22 C21 C20 C19 -0.8(8) . . . . ?
O1 S3 C31 F1 59.3(6) . . . . ?
O1 S3 C31 F2 -61.7(6) . . . . ?
O1 S3 C31 F3 179.1(5) . . . . ?
C20 C21 C22 Cl3 -176.6(4) . . . . ?
C20 C21 C22 C23 2.7(8) . . . . ?
C20 C19 C24 C23 1.3(8) . . . . ?
O3 S3 C31 F1 -179.8(5) . . . . ?
O3 S3 C31 F2 59.1(6) . . . . ?
O3 S3 C31 F3 -60.1(6) . . . . ?
C5 C4 C9 C8 -0.8(9) . . . . ?
C5 C4 N1 C2 -64.9(7) . . . . ?
C5 C4 N1 C1 122.5(6) . . . . ?
C8 C7 C6 C5 -0.5(10) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
N2 C10 C15 C14 -179.4(5) . . . . ?
C29 C30 C25 N4 -177.3(5) . . . . ?
C29 C30 C25 C26 -0.6(8) . . . . ?
C15 C14 C13 Cl2 -177.5(4) . . . . ?
C15 C14 C13 C12 2.1(8) . . . . ?
C15 C10 N2 C3 109.7(5) . . . . ?
C15 C10 N2 C1 -62.4(7) . . . . ?
O2 S3 C31 F1 -60.9(6) . . . . ?
O2 S3 C31 F2 178.1(5) . . . . ?
O2 S3 C31 F3 58.9(6) . . . . ?
C3S C3S C2S C1S 134.2(8) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
