# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_moz6
_database_code_depnum_ccdc_archive 'CCDC 1854835'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '2[Au (Pyr-Ph-tBu) (S2CNEt2)], 2(PF6), MeCN'
_chemical_formula_moiety         '2(C20 H26 Au N2 S2), 2(P F6), (C2 H3 N)'
_chemical_formula_sum            'C42 H55 Au2 F12 N5 P2 S4'
_chemical_formula_weight         1442.02

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.9382(2)
_cell_length_b                   26.6092(3)
_cell_length_c                   16.1416(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.060(2)
_cell_angle_gamma                90
_cell_volume                     5120.33(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.0(9)
_cell_measurement_reflns_used    32294
_cell_measurement_theta_min      3.0660
_cell_measurement_theta_max      32.4460

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    6.029
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            87240
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.662
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11737
_reflns_number_gt                10802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²+10.2839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11737
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.20585(2) 0.29224(2) 0.43277(2) 0.01773(3) Uani 1 1 d . . . . .
N1 N 0.3578(2) 0.30043(10) 0.37933(16) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.4047(3) 0.34530(12) 0.3631(2) 0.0246(7) Uani 1 1 d . . . . .
H2 H 0.3691 0.3746 0.3788 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5040(3) 0.34852(13) 0.3239(2) 0.0294(8) Uani 1 1 d . . . . .
H3 H 0.5353 0.3796 0.3126 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5564(3) 0.30454(14) 0.3015(2) 0.0285(7) Uani 1 1 d . . . . .
H4 H 0.6239 0.3058 0.2754 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5075(3) 0.25850(13) 0.3184(2) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.5422 0.2288 0.3032 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3786(3) 0.16244(12) 0.36106(19) 0.0224(7) Uani 1 1 d . . . . .
H6 H 0.4451 0.1569 0.3350 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3125(3) 0.12238(12) 0.3822(2) 0.0226(7) Uani 1 1 d . . . . .
H7 H 0.3350 0.0900 0.3690 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2124(3) 0.12897(11) 0.42286(19) 0.0195(6) Uani 1 1 d . . . . .
C9 C 0.1798(3) 0.17799(11) 0.44061(19) 0.0191(6) Uani 1 1 d . . . . .
H9 H 0.1139 0.1837 0.4674 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2458(3) 0.21843(11) 0.41830(19) 0.0185(6) Uani 1 1 d . . . . .
C11 C 0.3452(3) 0.21158(11) 0.37900(19) 0.0197(6) Uani 1 1 d . . . . .
C12 C 0.4074(3) 0.25666(12) 0.35774(19) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.1419(3) 0.08285(12) 0.4437(2) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.2154(3) 0.04406(13) 0.4910(3) 0.0362(9) Uani 1 1 d . . . . .
H14A H 0.2776 0.0352 0.4586 0.054 Uiso 1 1 calc R U . . .
H14B H 0.2429 0.0581 0.5429 0.054 Uiso 1 1 calc R U . . .
H14C H 0.1718 0.0146 0.5010 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0955(3) 0.05936(13) 0.3621(2) 0.0323(8) Uani 1 1 d . . . . .
H15A H 0.1566 0.0506 0.3285 0.048 Uiso 1 1 calc R U . . .
H15B H 0.0534 0.0297 0.3738 0.048 Uiso 1 1 calc R U . . .
H15C H 0.0475 0.0831 0.3328 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0435(3) 0.09652(13) 0.4960(2) 0.0305(8) Uani 1 1 d . . . . .
H16A H -0.0032 0.1208 0.4669 0.046 Uiso 1 1 calc R U . . .
H16B H 0.0004 0.0669 0.5061 0.046 Uiso 1 1 calc R U . . .
H16C H 0.0715 0.1104 0.5480 0.046 Uiso 1 1 calc R U . . .
S21 S 0.13563(7) 0.37602(3) 0.44770(5) 0.02208(16) Uani 1 1 d . . . . .
S22 S 0.03408(7) 0.28173(3) 0.48594(5) 0.02086(16) Uani 1 1 d . . . . .
C23 C 0.0178(3) 0.34677(11) 0.48256(18) 0.0181(6) Uani 1 1 d . . . . .
N24 N -0.0736(2) 0.36918(9) 0.50305(16) 0.0193(5) Uani 1 1 d . . . . .
C25 C -0.1697(3) 0.34018(12) 0.5315(2) 0.0230(7) Uani 1 1 d . . . . .
H25A H -0.2101 0.3605 0.5699 0.028 Uiso 1 1 calc R U . . .
H25B H -0.1422 0.3105 0.5610 0.028 Uiso 1 1 calc R U . . .
C26 C -0.2490(3) 0.32440(14) 0.4599(2) 0.0314(8) Uani 1 1 d . . . . .
H26A H -0.3102 0.3057 0.4808 0.047 Uiso 1 1 calc R U . . .
H26B H -0.2775 0.3537 0.4313 0.047 Uiso 1 1 calc R U . . .
H26C H -0.2096 0.3038 0.4223 0.047 Uiso 1 1 calc R U . . .
C27 C -0.0874(3) 0.42433(11) 0.4969(2) 0.0245(7) Uani 1 1 d . . . . .
H27A H -0.1646 0.4321 0.4799 0.029 Uiso 1 1 calc R U . . .
H27B H -0.0398 0.4373 0.4550 0.029 Uiso 1 1 calc R U . . .
C28 C -0.0572(4) 0.44965(14) 0.5789(2) 0.0425(10) Uani 1 1 d . . . . .
H28A H -0.0670 0.4853 0.5730 0.064 Uiso 1 1 calc R U . . .
H28B H -0.1051 0.4373 0.6202 0.064 Uiso 1 1 calc R U . . .
H28C H 0.0195 0.4424 0.5954 0.064 Uiso 1 1 calc R U . . .
Au2 Au 0.37284(2) 0.28156(2) 0.12184(2) 0.01764(3) Uani 1 1 d . . . . .
N31 N 0.2221(2) 0.29102(9) 0.17595(16) 0.0193(5) Uani 1 1 d . . . . .
C32 C 0.1789(3) 0.33615(12) 0.1941(2) 0.0243(7) Uani 1 1 d . . . . .
H32 H 0.2183 0.3652 0.1820 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0776(3) 0.34015(13) 0.2302(2) 0.0289(8) Uani 1 1 d . . . . .
H33 H 0.0486 0.3715 0.2427 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0193(3) 0.29688(14) 0.2476(2) 0.0289(7) Uani 1 1 d . . . . .
H34 H -0.0500 0.2988 0.2712 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0652(3) 0.25057(13) 0.2296(2) 0.0253(7) Uani 1 1 d . . . . .
H35 H 0.0271 0.2213 0.2421 0.030 Uiso 1 1 calc R U . . .
C36 C 0.1888(3) 0.15313(12) 0.1850(2) 0.0229(7) Uani 1 1 d . . . . .
H36 H 0.1193 0.1480 0.2071 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2548(3) 0.11240(12) 0.1653(2) 0.0226(7) Uani 1 1 d . . . . .
H37 H 0.2286 0.0801 0.1748 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3597(3) 0.11835(12) 0.13144(19) 0.0214(6) Uani 1 1 d . . . . .
C39 C 0.3959(3) 0.16745(11) 0.11688(19) 0.0208(6) Uani 1 1 d . . . . .
H39 H 0.4647 0.1727 0.0938 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3308(3) 0.20833(11) 0.13634(19) 0.0194(6) Uani 1 1 d . . . . .
C41 C 0.2273(3) 0.20197(12) 0.17133(19) 0.0194(6) Uani 1 1 d . . . . .
C42 C 0.1675(3) 0.24760(12) 0.19324(19) 0.0207(6) Uani 1 1 d . . . . .
C43 C 0.4323(3) 0.07217(11) 0.1153(2) 0.0243(7) Uani 1 1 d . . . . .
C44 C 0.3643(3) 0.03389(13) 0.0616(2) 0.0341(8) Uani 1 1 d . . . . .
H44A H 0.3422 0.0489 0.0092 0.051 Uiso 1 1 calc R U . . .
H44B H 0.4097 0.0048 0.0527 0.051 Uiso 1 1 calc R U . . .
H44C H 0.2987 0.0241 0.0895 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4678(3) 0.04841(13) 0.1990(2) 0.0334(8) Uani 1 1 d . . . . .
H45A H 0.5134 0.0194 0.1902 0.050 Uiso 1 1 calc R U . . .
H45B H 0.5099 0.0724 0.2324 0.050 Uiso 1 1 calc R U . . .
H45C H 0.4022 0.0386 0.2270 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5383(3) 0.08580(13) 0.0704(2) 0.0284(7) Uani 1 1 d . . . . .
H46A H 0.5172 0.1007 0.0177 0.043 Uiso 1 1 calc R U . . .
H46B H 0.5825 0.1092 0.1034 0.043 Uiso 1 1 calc R U . . .
H46C H 0.5814 0.0559 0.0619 0.043 Uiso 1 1 calc R U . . .
S51 S 0.44037(7) 0.36500(3) 0.10091(5) 0.02304(16) Uani 1 1 d . . . . .
S52 S 0.54263(7) 0.27032(3) 0.06601(5) 0.02069(15) Uani 1 1 d . . . . .
C53 C 0.5561(3) 0.33548(11) 0.06336(18) 0.0186(6) Uani 1 1 d . . . . .
N54 N 0.6441(2) 0.35808(10) 0.03695(16) 0.0212(5) Uani 1 1 d . . . . .
C55 C 0.6518(3) 0.41345(11) 0.0349(2) 0.0248(7) Uani 1 1 d . . . . .
H55A H 0.7298 0.4234 0.0428 0.030 Uiso 1 1 calc R U . . .
H55B H 0.6114 0.4274 0.0801 0.030 Uiso 1 1 calc R U . . .
C56 C 0.6037(3) 0.43438(13) -0.0466(2) 0.0334(8) Uani 1 1 d . . . . .
H56A H 0.6099 0.4703 -0.0460 0.050 Uiso 1 1 calc R U . . .
H56B H 0.6444 0.4210 -0.0913 0.050 Uiso 1 1 calc R U . . .
H56C H 0.5261 0.4250 -0.0541 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7402(3) 0.32879(12) 0.0081(2) 0.0253(7) Uani 1 1 d . . . . .
H57A H 0.7791 0.3486 -0.0318 0.030 Uiso 1 1 calc R U . . .
H57B H 0.7123 0.2986 -0.0197 0.030 Uiso 1 1 calc R U . . .
C58 C 0.8221(3) 0.31418(14) 0.0790(2) 0.0306(8) Uani 1 1 d . . . . .
H58A H 0.8828 0.2953 0.0577 0.046 Uiso 1 1 calc R U . . .
H58B H 0.8510 0.3440 0.1060 0.046 Uiso 1 1 calc R U . . .
H58C H 0.7843 0.2940 0.1181 0.046 Uiso 1 1 calc R U . . .
N81 N 0.2975(4) 0.45057(18) 0.3090(4) 0.095(2) Uani 1 1 d . . . . .
C82 C 0.2283(4) 0.47047(15) 0.2712(3) 0.0486(11) Uani 1 1 d . . . . .
C83 C 0.1391(4) 0.49537(17) 0.2234(3) 0.0461(10) Uani 1 1 d . . . . .
H83A H 0.1304 0.4803 0.1694 0.069 Uiso 1 1 calc R U . . .
H83B H 0.1570 0.5303 0.2178 0.069 Uiso 1 1 calc R U . . .
H83C H 0.0704 0.4921 0.2512 0.069 Uiso 1 1 calc R U . . .
P6 P 0.78555(8) 0.15791(4) 0.27049(6) 0.02886(19) Uani 1 1 d . . . . .
F61 F 0.67081(19) 0.16039(10) 0.31707(14) 0.0499(7) Uani 1 1 d . . . . .
F62 F 0.7355(3) 0.19469(12) 0.20122(18) 0.0815(11) Uani 1 1 d . . . . .
F63 F 0.8335(3) 0.20245(11) 0.3260(2) 0.0850(12) Uani 1 1 d . . . . .
F64 F 0.9006(2) 0.15397(10) 0.22447(15) 0.0520(7) Uani 1 1 d . . . . .
F65 F 0.8317(2) 0.11869(10) 0.33915(14) 0.0482(6) Uani 1 1 d . . . . .
F66 F 0.7401(2) 0.11139(10) 0.21616(14) 0.0472(6) Uani 1 1 d . . . . .
P7 P 0.79670(7) 0.43149(3) 0.26089(5) 0.02050(16) Uani 1 1 d . . . . .
F71 F 0.71330(17) 0.43332(7) 0.33521(12) 0.0306(4) Uani 1 1 d . . . . .
F72 F 0.72544(18) 0.38619(7) 0.21942(13) 0.0326(5) Uani 1 1 d . . . . .
F73 F 0.87400(18) 0.39172(8) 0.31222(12) 0.0324(5) Uani 1 1 d . . . . .
F74 F 0.88101(17) 0.42925(8) 0.18651(12) 0.0307(4) Uani 1 1 d . . . . .
F75 F 0.86815(18) 0.47680(8) 0.30264(13) 0.0346(5) Uani 1 1 d . . . . .
F76 F 0.72023(18) 0.47099(8) 0.20901(13) 0.0342(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C10 2.038(3) . ?
Au1 N1 2.061(3) . ?
Au1 S22 2.2821(8) . ?
Au1 S21 2.3984(8) . ?
N1 C2 1.350(4) . ?
N1 C12 1.361(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C12 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(5) . ?
C6 C11 1.402(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(4) . ?
C8 C13 1.536(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C11 C12 1.462(4) . ?
C13 C16 1.527(5) . ?
C13 C14 1.532(5) . ?
C13 C15 1.534(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
S21 C23 1.728(3) . ?
S22 C23 1.742(3) . ?
C23 N24 1.301(4) . ?
N24 C25 1.477(4) . ?
N24 C27 1.479(4) . ?
C25 C26 1.514(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.510(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Au2 C40 2.029(3) . ?
Au2 N31 2.058(3) . ?
Au2 S52 2.2815(8) . ?
Au2 S51 2.3923(8) . ?
N31 C32 1.345(4) . ?
N31 C42 1.362(4) . ?
C32 C33 1.375(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9300 . ?
C35 C42 1.386(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(5) . ?
C36 C41 1.400(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(4) . ?
C38 C43 1.534(4) . ?
C39 C40 1.383(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.396(4) . ?
C41 C42 1.461(4) . ?
C43 C45 1.531(5) . ?
C43 C46 1.535(5) . ?
C43 C44 1.540(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
S51 C53 1.727(3) . ?
S52 C53 1.742(3) . ?
C53 N54 1.302(4) . ?
N54 C55 1.477(4) . ?
N54 C57 1.482(4) . ?
C55 C56 1.513(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.515(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N81 C82 1.132(6) . ?
C82 C83 1.443(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
P6 F63 1.574(3) . ?
P6 F62 1.579(3) . ?
P6 F66 1.595(2) . ?
P6 F61 1.599(2) . ?
P6 F65 1.599(2) . ?
P6 F64 1.600(2) . ?
P7 F76 1.599(2) . ?
P7 F71 1.600(2) . ?
P7 F72 1.601(2) . ?
P7 F75 1.604(2) . ?
P7 F73 1.605(2) . ?
P7 F74 1.608(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
C10 Au1 N1 80.64(11) . . ?
C10 Au1 S22 98.36(9) . . ?
N1 Au1 S22 177.22(7) . . ?
C10 Au1 S21 173.08(9) . . ?
N1 Au1 S21 105.30(7) . . ?
S22 Au1 S21 75.54(3) . . ?
C2 N1 C12 121.1(3) . . ?
C2 N1 Au1 123.9(2) . . ?
C12 N1 Au1 114.9(2) . . ?
N1 C2 C3 121.4(3) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C12 C5 C4 120.2(3) . . ?
C12 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C11 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C11 C6 H6 120.1 . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C13 122.7(3) . . ?
C7 C8 C13 119.5(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 Au1 113.0(2) . . ?
C9 C10 Au1 125.2(2) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C12 117.2(3) . . ?
C6 C11 C12 124.3(3) . . ?
N1 C12 C5 119.1(3) . . ?
N1 C12 C11 114.1(3) . . ?
C5 C12 C11 126.8(3) . . ?
C16 C13 C14 108.8(3) . . ?
C16 C13 C15 108.6(3) . . ?
C14 C13 C15 108.9(3) . . ?
C16 C13 C8 112.2(3) . . ?
C14 C13 C8 109.9(3) . . ?
C15 C13 C8 108.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 S21 Au1 84.79(10) . . ?
C23 S22 Au1 88.14(11) . . ?
N24 C23 S21 125.8(2) . . ?
N24 C23 S22 122.8(2) . . ?
S21 C23 S22 111.47(17) . . ?
C23 N24 C25 121.0(3) . . ?
C23 N24 C27 122.0(3) . . ?
C25 N24 C27 117.0(3) . . ?
N24 C25 C26 111.8(3) . . ?
N24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N24 C27 C28 111.3(3) . . ?
N24 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N24 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C40 Au2 N31 80.85(11) . . ?
C40 Au2 S52 98.65(9) . . ?
N31 Au2 S52 178.10(7) . . ?
C40 Au2 S51 174.28(9) . . ?
N31 Au2 S51 104.79(7) . . ?
S52 Au2 S51 75.68(3) . . ?
C32 N31 C42 121.3(3) . . ?
C32 N31 Au2 123.8(2) . . ?
C42 N31 Au2 114.9(2) . . ?
N31 C32 C33 121.2(3) . . ?
N31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C42 C35 C34 120.5(3) . . ?
C42 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C41 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C41 C36 H36 120.2 . . ?
C36 C37 C38 122.1(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 117.4(3) . . ?
C39 C38 C43 122.5(3) . . ?
C37 C38 C43 120.0(3) . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 121.1(3) . . ?
C39 C40 Au2 125.7(2) . . ?
C41 C40 Au2 113.2(2) . . ?
C40 C41 C36 118.8(3) . . ?
C40 C41 C42 116.8(3) . . ?
C36 C41 C42 124.4(3) . . ?
N31 C42 C35 118.7(3) . . ?
N31 C42 C41 114.2(3) . . ?
C35 C42 C41 127.1(3) . . ?
C45 C43 C38 108.2(3) . . ?
C45 C43 C46 108.6(3) . . ?
C38 C43 C46 112.2(3) . . ?
C45 C43 C44 109.6(3) . . ?
C38 C43 C44 109.9(3) . . ?
C46 C43 C44 108.2(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C53 S51 Au2 84.79(10) . . ?
C53 S52 Au2 87.94(11) . . ?
N54 C53 S51 125.4(2) . . ?
N54 C53 S52 123.0(2) . . ?
S51 C53 S52 111.58(17) . . ?
C53 N54 C55 121.4(3) . . ?
C53 N54 C57 120.8(3) . . ?
C55 N54 C57 117.8(3) . . ?
N54 C55 C56 111.4(3) . . ?
N54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
N54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N54 C57 C58 112.2(3) . . ?
N54 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
N54 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N81 C82 C83 179.2(6) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
F63 P6 F62 92.8(2) . . ?
F63 P6 F66 177.9(2) . . ?
F62 P6 F66 89.24(17) . . ?
F63 P6 F61 89.76(16) . . ?
F62 P6 F61 90.33(15) . . ?
F66 P6 F61 90.91(14) . . ?
F63 P6 F65 89.76(18) . . ?
F62 P6 F65 177.19(19) . . ?
F66 P6 F65 88.24(14) . . ?
F61 P6 F65 88.47(13) . . ?
F63 P6 F64 91.06(15) . . ?
F62 P6 F64 90.80(16) . . ?
F66 P6 F64 88.23(13) . . ?
F61 P6 F64 178.57(16) . . ?
F65 P6 F64 90.36(14) . . ?
F76 P7 F71 90.68(11) . . ?
F76 P7 F72 90.01(12) . . ?
F71 P7 F72 89.91(11) . . ?
F76 P7 F75 90.11(12) . . ?
F71 P7 F75 90.01(11) . . ?
F72 P7 F75 179.86(14) . . ?
F76 P7 F73 179.49(13) . . ?
F71 P7 F73 89.81(11) . . ?
F72 P7 F73 89.86(12) . . ?
F75 P7 F73 90.02(12) . . ?
F76 P7 F74 89.77(11) . . ?
F71 P7 F74 179.54(13) . . ?
F72 P7 F74 89.99(11) . . ?
F75 P7 F74 90.08(11) . . ?
F73 P7 F74 89.74(11) . . ?

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
C12 N1 C2 C3 0.3(5) . . . . ?
Au1 N1 C2 C3 -177.0(2) . . . . ?
N1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C12 -0.3(5) . . . . ?
C11 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C6 C7 C8 C13 179.2(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C13 C8 C9 C10 -178.3(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 Au1 175.9(2) . . . . ?
C9 C10 C11 C6 0.5(5) . . . . ?
Au1 C10 C11 C6 -176.4(2) . . . . ?
C9 C10 C11 C12 179.5(3) . . . . ?
Au1 C10 C11 C12 2.6(4) . . . . ?
C7 C6 C11 C10 0.3(5) . . . . ?
C7 C6 C11 C12 -178.6(3) . . . . ?
C2 N1 C12 C5 -0.1(4) . . . . ?
Au1 N1 C12 C5 177.4(2) . . . . ?
C2 N1 C12 C11 -179.4(3) . . . . ?
Au1 N1 C12 C11 -1.9(3) . . . . ?
C4 C5 C12 N1 0.1(5) . . . . ?
C4 C5 C12 C11 179.4(3) . . . . ?
C10 C11 C12 N1 -0.5(4) . . . . ?
C6 C11 C12 N1 178.4(3) . . . . ?
C10 C11 C12 C5 -179.7(3) . . . . ?
C6 C11 C12 C5 -0.8(5) . . . . ?
C9 C8 C13 C16 -8.2(4) . . . . ?
C7 C8 C13 C16 173.7(3) . . . . ?
C9 C8 C13 C14 -129.4(3) . . . . ?
C7 C8 C13 C14 52.5(4) . . . . ?
C9 C8 C13 C15 111.7(3) . . . . ?
C7 C8 C13 C15 -66.4(4) . . . . ?
Au1 S21 C23 N24 -176.8(3) . . . . ?
Au1 S21 C23 S22 2.20(14) . . . . ?
Au1 S22 C23 N24 176.8(3) . . . . ?
Au1 S22 C23 S21 -2.31(15) . . . . ?
S21 C23 N24 C25 179.5(2) . . . . ?
S22 C23 N24 C25 0.6(4) . . . . ?
S21 C23 N24 C27 1.2(4) . . . . ?
S22 C23 N24 C27 -177.8(2) . . . . ?
C23 N24 C25 C26 -89.0(4) . . . . ?
C27 N24 C25 C26 89.5(3) . . . . ?
C23 N24 C27 C28 -95.1(4) . . . . ?
C25 N24 C27 C28 86.4(4) . . . . ?
C42 N31 C32 C33 -0.5(5) . . . . ?
Au2 N31 C32 C33 179.9(2) . . . . ?
N31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C42 -1.1(5) . . . . ?
C41 C36 C37 C38 -0.3(5) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C36 C37 C38 C43 176.6(3) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C43 C38 C39 C40 -176.5(3) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C38 C39 C40 Au2 178.4(2) . . . . ?
C39 C40 C41 C36 -1.4(5) . . . . ?
Au2 C40 C41 C36 -179.7(2) . . . . ?
C39 C40 C41 C42 177.1(3) . . . . ?
Au2 C40 C41 C42 -1.2(3) . . . . ?
C37 C36 C41 C40 1.4(5) . . . . ?
C37 C36 C41 C42 -177.0(3) . . . . ?
C32 N31 C42 C35 0.5(4) . . . . ?
Au2 N31 C42 C35 -179.9(2) . . . . ?
C32 N31 C42 C41 -178.6(3) . . . . ?
Au2 N31 C42 C41 1.0(3) . . . . ?
C34 C35 C42 N31 0.3(5) . . . . ?
C34 C35 C42 C41 179.3(3) . . . . ?
C40 C41 C42 N31 0.2(4) . . . . ?
C36 C41 C42 N31 178.6(3) . . . . ?
C40 C41 C42 C35 -178.9(3) . . . . ?
C36 C41 C42 C35 -0.5(5) . . . . ?
C39 C38 C43 C45 111.4(3) . . . . ?
C37 C38 C43 C45 -65.9(4) . . . . ?
C39 C38 C43 C46 -8.4(4) . . . . ?
C37 C38 C43 C46 174.3(3) . . . . ?
C39 C38 C43 C44 -128.9(3) . . . . ?
C37 C38 C43 C44 53.8(4) . . . . ?
Au2 S51 C53 N54 -178.7(3) . . . . ?
Au2 S51 C53 S52 0.53(14) . . . . ?
Au2 S52 C53 N54 178.7(3) . . . . ?
Au2 S52 C53 S51 -0.56(15) . . . . ?
S51 C53 N54 C55 -1.5(4) . . . . ?
S52 C53 N54 C55 179.4(2) . . . . ?
S51 C53 N54 C57 178.3(2) . . . . ?
S52 C53 N54 C57 -0.8(4) . . . . ?
C53 N54 C55 C56 -89.2(4) . . . . ?
C57 N54 C55 C56 91.0(4) . . . . ?
C53 N54 C57 C58 -85.7(4) . . . . ?
C55 N54 C57 C58 94.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 N81 0.93 2.45 3.182(5) 136.2 .
C3 H3 F71 0.93 2.57 3.364(4) 143.6 .
C5 H5 F61 0.93 2.39 3.259(4) 156.4 .
C25 H25A F66 0.97 2.58 3.470(4) 153.4 4_466
C26 H26B F71 0.96 2.62 3.544(4) 160.6 1_455
C32 H32 S51 0.93 3.02 3.619(3) 123.8 .
C33 H33 F73 0.93 2.48 3.144(4) 128.6 1_455
C35 H35 F64 0.93 2.35 3.234(4) 158.6 1_455
C57 H57A F65 0.97 2.37 3.302(4) 160.2 4_565
C58 H58A S22 0.96 3.01 3.947(3) 167.2 4_665
C58 H58B F74 0.96 2.63 3.571(4) 166.7 .
C58 H58C S52 0.96 3.03 3.530(4) 114.1 .
C83 H83B F65 0.96 2.53 3.457(5) 162.0 2_655
C83 H83C F75 0.96 2.63 3.575(5) 170.0 1_455

_refine_diff_density_max         1.004
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.095

