# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2301196'
loop_
_audit_author_name
_audit_author_address
jxf
;Hubei University
China
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C210 H222 Au12 N12 P12 S12, 3(F6 P)'
_chemical_formula_sum            'C210 H222 Au12 F18 N12 P15 S12'
_chemical_formula_weight         6468.85
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   34.3007(7)
_cell_length_b                   34.3007(7)
_cell_length_c                   37.7858(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     38500.4(17)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.38
_cell_measurement_theta_min      0.271
_shelx_estimated_absorpt_T_max   0.379
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    7.079
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             18558
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            31155
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.536
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5158
_reflns_number_total             10118
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.722
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.025
_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)+(0.1107P)²+753.6039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2612
_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
 P4-F1 = P4-F4 = P4-F5 = P4-F6 = P4-F7 = P4-F8
 1.65 with sigma of 0.02
 P4-F5 = P4-F4 = P4-F1 = P4-F7 = P4-F8 = P4-F6
 1.656 with sigma of 0.001
 F7-F8
 3.3 with sigma of 0.01
 F1-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 F1-F4 \\sim F1-F6 \\sim F1-F7 \\sim F1-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 P4-F1 \\sim P4-F4 \\sim P4-F5 \\sim P4-F6 \\sim P4-F7 \\sim P4-F8
 with sigma of 0.02
3. Rigid bond restraints
 C17, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P4, F1, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C30 \\sim C35 \\sim C80 \\sim C81 \\sim C32 \\sim C31: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
P4 \\sim F1 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C81) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C30) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(F7) \\sim Ueq, Uanis(P4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(P4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(P4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 P4, F1, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: P4(0.5) F1(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C23(H23A,H23B)
7.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C80(H80), C81(H81), C32(H32), C31(H31)
7.c Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C24(C25,C26,C27,C28,C29), C30(C35,C80,C81,C32,C31)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.57156(2) 0.09911(2) 0.08351(2) 0.0404(2) Uani 1 1 d . . . . .
Au2 Au 0.62304(2) 0.05912(2) 0.06262(2) 0.0350(2) Uani 1 1 d . . . . .
C1 C 0.5712(8) 0.2263(6) -0.1284(5) 0.069(6) Uani 1 1 d . . . . .
H1A H 0.565245 0.245321 -0.143467 0.104 Uiso 1 1 calc R U . . .
H1B H 0.544856 0.196973 -0.127193 0.104 Uiso 1 1 calc R U . . .
H1C H 0.595819 0.223864 -0.137894 0.104 Uiso 1 1 calc R U . . .
C2 C 0.5832(6) 0.2467(6) -0.0915(4) 0.048(4) Uani 1 1 d . . . . .
H2A H 0.585464 0.225499 -0.075748 0.057 Uiso 1 1 calc R U . . .
H2B H 0.559051 0.251054 -0.082801 0.057 Uiso 1 1 calc R U . . .
C3 C 0.6276(7) 0.2919(6) -0.0900(4) 0.052(5) Uani 1 1 d . . . . .
C4 C 0.6696(6) 0.2946(5) -0.0898(4) 0.041(4) Uani 1 1 d . . . . .
C5 C 0.6723(6) 0.2517(6) -0.0883(3) 0.037(4) Uani 1 1 d . . . . .
H5A H 0.642628 0.225975 -0.092464 0.045 Uiso 1 1 calc R U . . .
H5B H 0.692070 0.252388 -0.106930 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6614(7) 0.2447(6) -0.0249(4) 0.051(5) Uani 1 1 d . . . . .
H6A H 0.631405 0.218948 -0.027552 0.061 Uiso 1 1 calc R U . . .
H6B H 0.659086 0.271795 -0.025225 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6822(9) 0.2415(6) 0.0103(5) 0.075(7) Uani 1 1 d . . . . .
H7A H 0.712237 0.267337 0.012861 0.090 Uiso 1 1 calc R U . . .
H7B H 0.664018 0.241481 0.029938 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7134(7) 0.2025(8) -0.0189(5) 0.066(6) Uani 1 1 d . . . . .
H8A H 0.716114 0.175685 -0.018886 0.079 Uiso 1 1 calc R U . . .
H8B H 0.743229 0.228421 -0.015927 0.079 Uiso 1 1 calc R U . . .
C9 C 0.6937(6) 0.2061(6) -0.0536(4) 0.043(4) Uani 1 1 d . . . . .
H9A H 0.713148 0.207772 -0.072950 0.051 Uiso 1 1 calc R U . . .
H9B H 0.664401 0.179575 -0.057129 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6556(6) 0.1639(6) 0.0274(4) 0.044(4) Uani 1 1 d . . . . .
C11 C 0.5379(6) -0.0494(5) 0.0701(4) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.5405(7) -0.0493(7) 0.0340(6) 0.066(6) Uani 1 1 d . . . . .
H12 H 0.565219 -0.025970 0.022624 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5065(8) -0.0836(7) 0.0141(6) 0.077(7) Uani 1 1 d . . . . .
H13 H 0.510278 -0.084174 -0.010255 0.092 Uiso 1 1 calc R U . . .
C14 C 0.4685(7) -0.1161(7) 0.0290(6) 0.067(6) Uani 1 1 d . . . . .
H14 H 0.444622 -0.136935 0.015324 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4662(9) -0.1172(7) 0.0654(6) 0.088(8) Uani 1 1 d . . . . .
H15 H 0.443008 -0.142163 0.076593 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4969(7) -0.0830(6) 0.0849(4) 0.057(6) Uani 1 1 d . . . . .
H16 H 0.491019 -0.081271 0.108724 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4728(4) 0.0008(5) 0.0965(4) 0.085(3) Uani 1 1 d G U . . .
C18 C 0.4710(5) -0.0019(5) 0.0598(4) 0.085(3) Uani 1 1 d G U . . .
H18 H 0.496907 0.015240 0.046500 0.102 Uiso 1 1 calc R U . . .
C19 C 0.4305(6) -0.0303(6) 0.0429(3) 0.085(3) Uani 1 1 d G U . . .
H19 H 0.429284 -0.032054 0.018326 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3918(4) -0.0559(5) 0.0627(4) 0.085(3) Uani 1 1 d G U . . .
H20 H 0.364643 -0.074854 0.051445 0.102 Uiso 1 1 calc R U . . .
C21 C 0.3935(5) -0.0532(5) 0.0995(4) 0.085(3) Uani 1 1 d G U . . .
H21 H 0.367624 -0.070360 0.112738 0.103 Uiso 1 1 calc R U . . .
C22 C 0.4341(6) -0.0249(6) 0.1163(3) 0.085(3) Uani 1 1 d G U . . .
H22 H 0.435247 -0.023066 0.140913 0.102 Uiso 1 1 calc R U . . .
C23 C 0.5522(5) 0.0076(5) 0.1314(4) 0.035(4) Uani 1 1 d . . . . .
H23A H 0.573828 0.024027 0.149951 0.042 Uiso 1 1 calc R U . . .
H23B H 0.529523 -0.020954 0.141197 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5107(4) 0.0584(4) 0.1580(2) 0.041(4) Uani 1 1 d G . . . .
C25 C 0.5135(4) 0.0427(4) 0.1913(3) 0.051(5) Uani 1 1 d G . . . .
H25 H 0.519868 0.019440 0.193399 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5068(5) 0.0618(5) 0.2215(2) 0.069(6) Uani 1 1 d G . . . .
H26 H 0.508699 0.051302 0.243769 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4973(5) 0.0966(5) 0.2184(3) 0.076(7) Uani 1 1 d G . . . .
H27 H 0.492840 0.109354 0.238596 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4945(5) 0.1123(4) 0.1851(3) 0.067(6) Uani 1 1 d G . . . .
H28 H 0.488150 0.135546 0.183052 0.080 Uiso 1 1 calc R U . . .
C29 C 0.5012(4) 0.0932(4) 0.1549(2) 0.058(5) Uani 1 1 d G . . . .
H29 H 0.499319 0.103685 0.132681 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6136(5) -0.0239(6) 0.1191(4) 0.094(3) Uani 1 1 d G U . . .
C35 C 0.6171(5) -0.0594(6) 0.1047(3) 0.094(3) Uani 1 1 d G U . . .
H35 H 0.599629 -0.074928 0.085190 0.113 Uiso 1 1 calc R U . . .
C80 C 0.6466(6) -0.0715(5) 0.1194(4) 0.095(3) Uani 1 1 d G U . . .
H80 H 0.648914 -0.095262 0.109719 0.113 Uiso 1 1 calc R U . . .
C81 C 0.6727(5) -0.0483(6) 0.1485(4) 0.094(3) Uani 1 1 d G U . . .
H81 H 0.692448 -0.056431 0.158284 0.113 Uiso 1 1 calc R U . . .
C32 C 0.6692(5) -0.0128(5) 0.1629(4) 0.094(3) Uani 1 1 d G U . . .
H32 H 0.686697 0.002733 0.182320 0.113 Uiso 1 1 calc R U . . .
C31 C 0.6397(6) -0.0007(5) 0.1482(4) 0.094(3) Uani 1 1 d G U . . .
H31 H 0.637412 0.023066 0.157791 0.112 Uiso 1 1 calc R U . . .
N1 N 0.6845(5) 0.2003(5) 0.0106(4) 0.056(4) Uani 1 1 d . . . . .
N2 N 0.6895(5) 0.2459(5) -0.0533(3) 0.047(4) Uani 1 1 d . . . . .
P1 P 0.52525(15) 0.03981(15) 0.11759(10) 0.0359(10) Uani 1 1 d . . . . .
P3 P 0.58072(14) -0.00305(15) 0.09580(10) 0.0334(9) Uani 1 1 d . . . . .
S3 S 0.66486(15) 0.11735(15) 0.02329(10) 0.0399(10) Uani 1 1 d . . . . .
S4 S 0.61539(19) 0.16433(17) 0.05300(12) 0.0553(13) Uani 1 1 d . . . . .
P4 P 0.6554(5) 0.3566(5) 0.0510(4) 0.271(5) Uani 0.5 1 d D U P A -1
F1 F 0.6185(9) 0.3344(13) 0.0837(7) 0.271(5) Uani 0.5 1 d D U P A -1
F4 F 0.6273(9) 0.3803(10) 0.0351(10) 0.271(5) Uani 0.5 1 d D U P A -1
F5 F 0.6918(9) 0.3791(13) 0.0180(7) 0.271(5) Uani 0.5 1 d D U P A -1
F6 F 0.6949(8) 0.3597(15) 0.0781(9) 0.271(5) Uani 0.5 1 d D U P A -1
F7 F 0.6661(15) 0.4075(7) 0.0627(11) 0.271(5) Uani 0.5 1 d D U P A -1
F8 F 0.6359(18) 0.3054(7) 0.0345(11) 0.271(5) Uani 0.5 1 d D U P A -1


_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 2.8363(9) . ?
Au1 P1 2.255(5) . ?
Au1 S4 2.287(5) . ?
Au2 Au2 3.0279(12) 18_654 ?
Au2 P3 2.265(4) . ?
Au2 S3 2.322(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.52(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.54(3) . ?
C3 C4 1.39(3) . ?
C3 C4 1.37(2) 3_665 ?
C4 C5 1.52(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N2 1.498(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.54(2) . ?
C6 N2 1.43(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.45(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.51(2) . ?
C8 N1 1.47(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.44(2) . ?
C10 N1 1.31(2) . ?
C10 S3 1.783(18) . ?
C10 S4 1.693(19) . ?
C11 C12 1.37(2) . ?
C11 C16 1.41(2) . ?
C11 P3 1.813(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.37(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.34(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 P1 1.805(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 P1 1.837(16) . ?
C23 P3 1.803(15) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C24 P1 1.820(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C30 C35 1.3900 . ?
C30 C31 1.3900 . ?
C30 P3 1.835(13) . ?
C35 H35 0.9300 . ?
C35 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 H31 0.9300 . ?
P4 F1 1.6560(10) . ?
P4 F4 1.6561(10) . ?
P4 F5 1.6560(10) . ?
P4 F6 1.6560(10) . ?
P4 F7 1.6561(10) . ?
P4 F8 1.6561(10) . ?

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
P1 Au1 Au2 92.92(11) . . ?
P1 Au1 S4 172.73(16) . . ?
S4 Au1 Au2 93.96(13) . . ?
Au1 Au2 Au2 108.52(2) . 18_654 ?
P3 Au2 Au1 92.31(10) . . ?
P3 Au2 Au2 100.89(11) . 18_654 ?
P3 Au2 S3 173.52(15) . . ?
S3 Au2 Au1 91.63(11) . . ?
S3 Au2 Au2 82.70(11) . 18_654 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.5(15) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C4 C3 C2 118(2) 3_665 . ?
C4 C3 C2 122.4(17) . . ?
C4 C3 C4 120(2) 3_665 . ?
C3 C4 C3 120(2) 2_655 . ?
C3 C4 C5 119.8(16) . . ?
C3 C4 C5 120.2(19) 2_655 . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N2 C5 C4 112.3(12) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
N2 C6 C7 108.7(17) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N1 C7 C6 109.2(14) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.3(16) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N2 C9 C8 109.3(14) . . ?
N2 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
N1 C10 S3 115.3(15) . . ?
N1 C10 S4 120.0(14) . . ?
S4 C10 S3 124.6(11) . . ?
C12 C11 C16 115.7(17) . . ?
C12 C11 P3 120.6(14) . . ?
C16 C11 P3 122.9(12) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 121(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 122(2) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117(2) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.5(17) . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 119.0(9) . . ?
C22 C17 P1 121.0(9) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
H23A C23 H23B 107.7 . . ?
P1 C23 H23A 108.9 . . ?
P1 C23 H23B 108.9 . . ?
P3 C23 H23A 108.9 . . ?
P3 C23 H23B 108.9 . . ?
P3 C23 P1 113.4(8) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P1 122.7(6) . . ?
C29 C24 P1 116.9(6) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C35 C30 C31 120.0 . . ?
C35 C30 P3 119.4(11) . . ?
C31 C30 P3 120.0(11) . . ?
C30 C35 H35 120.0 . . ?
C80 C35 C30 120.0 . . ?
C80 C35 H35 120.0 . . ?
C35 C80 H80 120.0 . . ?
C35 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C32 120.0 . . ?
C32 C81 H81 120.0 . . ?
C81 C32 H32 120.0 . . ?
C31 C32 C81 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C7 N1 C8 107.9(15) . . ?
C10 N1 C7 123.5(18) . . ?
C10 N1 C8 125.8(18) . . ?
C6 N2 C5 111.1(14) . . ?
C6 N2 C9 111.4(13) . . ?
C9 N2 C5 110.5(13) . . ?
C17 P1 Au1 114.1(5) . . ?
C17 P1 C23 107.1(8) . . ?
C17 P1 C24 106.5(7) . . ?
C23 P1 Au1 111.4(5) . . ?
C24 P1 Au1 110.9(4) . . ?
C24 P1 C23 106.4(6) . . ?
C11 P3 Au2 112.7(5) . . ?
C11 P3 C30 107.5(8) . . ?
C23 P3 Au2 112.3(5) . . ?
C23 P3 C11 107.0(7) . . ?
C23 P3 C30 102.9(8) . . ?
C30 P3 Au2 113.7(6) . . ?
C10 S3 Au2 113.9(6) . . ?
C10 S4 Au1 114.8(6) . . ?
F1 P4 F4 89.8(11) . . ?
F5 P4 F1 178.8(13) . . ?
F5 P4 F4 89.1(11) . . ?
F5 P4 F6 92.0(11) . . ?
F5 P4 F7 89.4(11) . . ?
F5 P4 F8 91.3(11) . . ?
F6 P4 F1 89.0(11) . . ?
F6 P4 F4 148(2) . . ?
F6 P4 F7 91(2) . . ?
F6 P4 F8 101(3) . . ?
F7 P4 F1 90.0(11) . . ?
F7 P4 F4 57(2) . . ?
F8 P4 F1 89.1(11) . . ?
F8 P4 F4 111(2) . . ?
F8 P4 F7 168(2) . . ?

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
C1 C2 C3 C4 99(2) . . . 3_665 ?
C1 C2 C3 C4 -79(2) . . . . ?
C2 C3 C4 C3 177.2(10) . . . 2_655 ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 N2 -109.6(17) . . . . ?
C3 C4 C5 N2 68.8(19) 2_655 . . . ?
C4 C3 C4 C3 -1(3) 3_665 . . 2_655 ?
C4 C3 C4 C5 177.1(9) 3_665 . . . ?
C4 C5 N2 C6 58.7(19) . . . . ?
C4 C5 N2 C9 -177.1(14) . . . . ?
C6 C7 N1 C8 61(2) . . . . ?
C6 C7 N1 C10 -101(2) . . . . ?
C7 C6 N2 C5 -176.8(14) . . . . ?
C7 C6 N2 C9 59.5(19) . . . . ?
C8 C9 N2 C5 177.0(14) . . . . ?
C8 C9 N2 C6 -58.9(19) . . . . ?
C9 C8 N1 C7 -61(2) . . . . ?
C9 C8 N1 C10 101(2) . . . . ?
C11 C12 C13 C14 5(4) . . . . ?
C12 C11 C16 C15 12(3) . . . . ?
C12 C11 P3 Au2 16.6(18) . . . . ?
C12 C11 P3 C23 140.5(16) . . . . ?
C12 C11 P3 C30 -109.5(16) . . . . ?
C12 C13 C14 C15 -7(4) . . . . ?
C13 C14 C15 C16 12(4) . . . . ?
C14 C15 C16 C11 -15(4) . . . . ?
C16 C11 C12 C13 -7(3) . . . . ?
C16 C11 P3 Au2 -152.1(15) . . . . ?
C16 C11 P3 C23 -28.2(19) . . . . ?
C16 C11 P3 C30 81.8(18) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C17 P1 Au1 25.6(10) . . . . ?
C18 C17 P1 C23 -98.2(9) . . . . ?
C18 C17 P1 C24 148.3(8) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C17 P1 Au1 -151.5(8) . . . . ?
C22 C17 P1 C23 84.7(10) . . . . ?
C22 C17 P1 C24 -28.8(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C25 C24 P1 Au1 -131.3(7) . . . . ?
C25 C24 P1 C17 104.0(9) . . . . ?
C25 C24 P1 C23 -10.1(10) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C29 C24 P1 Au1 41.7(7) . . . . ?
C29 C24 P1 C17 -83.0(9) . . . . ?
C29 C24 P1 C23 163.0(8) . . . . ?
C30 C35 C80 C81 0.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C35 C30 P3 Au2 -98.2(9) . . . . ?
C35 C30 P3 C11 27.3(11) . . . . ?
C35 C30 P3 C23 140.1(9) . . . . ?
C35 C80 C81 C32 0.0 . . . . ?
C80 C81 C32 C31 0.0 . . . . ?
C81 C32 C31 C30 0.0 . . . . ?
C31 C30 C35 C80 0.0 . . . . ?
C31 C30 P3 Au2 73.2(9) . . . . ?
C31 C30 P3 C11 -161.3(9) . . . . ?
C31 C30 P3 C23 -48.5(11) . . . . ?
N1 C8 C9 N2 59(2) . . . . ?
N1 C10 S3 Au2 167.5(11) . . . . ?
N1 C10 S4 Au1 -175.5(12) . . . . ?
N2 C6 C7 N1 -61(2) . . . . ?
P1 C17 C18 C19 -177.1(12) . . . . ?
P1 C17 C22 C21 177.1(12) . . . . ?
P1 C23 P3 Au2 45.5(10) . . . . ?
P1 C23 P3 C11 -78.7(10) . . . . ?
P1 C23 P3 C30 168.2(9) . . . . ?
P1 C24 C25 C26 172.8(10) . . . . ?
P1 C24 C29 C28 -173.2(9) . . . . ?
P3 C11 C12 C13 -176.8(17) . . . . ?
P3 C11 C16 C15 -179(2) . . . . ?
P3 C23 P1 Au1 -45.7(10) . . . . ?
P3 C23 P1 C17 79.7(10) . . . . ?
P3 C23 P1 C24 -166.6(8) . . . . ?
P3 C30 C35 C80 171.4(13) . . . . ?
P3 C30 C31 C32 -171.4(13) . . . . ?
S3 C10 N1 C7 179.0(14) . . . . ?
S3 C10 N1 C8 20(2) . . . . ?
S3 C10 S4 Au1 0.1(13) . . . . ?
S4 C10 N1 C7 -5(2) . . . . ?
S4 C10 N1 C8 -163.7(15) . . . . ?
S4 C10 S3 Au2 -8.2(13) . . . . ?

_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 0.000 0.000 0.000 30.2 0.0 ?
2 0.000 0.000 0.500 30.2 0.0 ?
3 -0.277 -0.291 0.410 10578.7 3434.1 ?
4 0.333 0.667 0.167 30.2 0.0 ?
5 0.333 0.667 0.667 30.2 0.0 ?
6 0.667 0.333 0.833 30.2 0.0 ?
7 0.667 0.333 0.333 30.2 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'
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From P4              6.01 eA-3  
RESPONSE: Due to the severe disorder .
;
_vrf_PLAT973_1                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       5.59 eA-3  
RESPONSE:The large residual hole is around the heavy metal center of Au.
This alert, probably due to difficulties in absorption correction.
;
_vrf_PLAT230_1                   
;
PROBLEM: Hirshfeld Test Diff for    P1       --C17      .       12.0 s.u.  
RESPONSE:C17 and P1 are disordered.
;
_vrf_PLAT234_1                   
;
PROBLEM: Large Hirshfeld Difference C11      --C12      .       0.27 Ang.  
RESPONSE: C11 and C12 are disordered.
;
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02497 Ang.  
RESPONSE:  The quality of this crystal was
;
# end Validation Reply Form
