# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_1023hp_sq
_database_code_depnum_ccdc_archive 'CCDC 2538651'
loop_
_audit_author_name
_audit_author_address
'shan jin'
;An Hui University
China
;
_audit_update_record             
;
2026-03-17 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C135 H87 Au3 Cl4.93 Cu9 F36 N3 P6 S6)'
_chemical_formula_sum            'C269.99 H174 Au6 Cl9.86 Cu18 F72 N6 P12 S12'
_chemical_formula_weight         8301.39
_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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   22.193(2)
_cell_length_b                   22.193(2)
_cell_length_c                   21.1562(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9023.8(19)
_cell_formula_units_Z            1.00002
_cell_measurement_reflns_used    13585
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.95
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.077
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29662
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.936
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.747
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                7159
_reflns_number_total             9692
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9692
_refine_ls_number_restraints     1745
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.1008
_refine_ls_restrained_S_all      1.038
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.2796
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(2)
 0.38(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C8AA-C7AA = C8AA-C63 = C63-C19 = C65-C19
 1.39 with sigma of 0.01
 C3-C20
 1.54 with sigma of 0.01
 C20-C14
 2.54 with sigma of 0.014
 C20-C6
 2.54 with sigma of 0.014
 F44-C20 = F60-C20 = F14-C20
 1.203 with sigma of 0.01
 F44-F60
 2.13 with sigma of 0.01
 F60-F14
 2.13 with sigma of 0.01
 F44-F14
 2.13 with sigma of 0.01
 C2AA-C23
 1.54 with sigma of 0.01
 C23-C10
 2.54 with sigma of 0.014
 C23-C6
 2.54 with sigma of 0.014
 C5-C3AA
 1.54 with sigma of 0.01
 C5-C1AA
 2.54 with sigma of 0.014
 C5-C41
 2.54 with sigma of 0.014
 F3-F34
 2.13 with sigma of 0.01
 F3-F24
 2.13 with sigma of 0.01
 F24-F34
 2.13 with sigma of 0.01
 F34-C5
 1.203 with sigma of 0.01
 F3-C5
 1.203 with sigma of 0.01
 F24-C5
 1.203 with sigma of 0.01
 C3AA-F34
 2.32 with sigma of 0.01
 F3-C3AA
 2.32 with sigma of 0.01
 C3AA-F24
 2.32 with sigma of 0.01
 C41-C12
 2.54 with sigma of 0.014
 C12-C0AA
 2.54 with sigma of 0.014
 F9-C12
 1.203 with sigma of 0.01
 F25-C12
 1.203 with sigma of 0.01
 F10-C12
 1.203 with sigma of 0.01
 F9-F25
 2.13 with sigma of 0.01
 F25-F10
 2.13 with sigma of 0.01
 F10-F9
 2.13 with sigma of 0.01
 C25-F9
 2.32 with sigma of 0.01
 C25-F25
 2.32 with sigma of 0.01
 C25-F10
 2.32 with sigma of 0.01
 C25-C12
 1.54 with sigma of 0.01
 C2AA-C23 = C3-C20
 1.54 with sigma of 0.01
4. Restrained planarity
 C8AA, C63, C19, C65, N6AA, C7AA
 with sigma of 0.1
 C65, C19, C63, C8AA, C7AA, N6AA
 with sigma of 0.1
5. Rigid bond restraints
 C20, F60, F44, F14, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
S08 \\sim C21 \\sim C1AA \\sim C3AA \\sim C5 \\sim F3 \\sim F24 \\sim F34 \\sim
C41 \\sim C25 \\sim C0AA \\sim C12 \\sim F9 \\sim F25 \\sim F10: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
S07 \\sim C1 \\sim C14 \\sim C3 \\sim C6 \\sim C10 \\sim C2AA \\sim C23 \\sim
F4 \\sim F0AA \\sim F17 \\sim F60 \\sim F44 \\sim C20 \\sim F14: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
P0B \\sim C4AA \\sim C5AA \\sim C37 \\sim C18 \\sim C40 \\sim C35 \\sim C2BA
\\sim C4BA \\sim C34 \\sim C8 \\sim C32 \\sim C3BA \\sim C7AA \\sim C65 \\sim
C19 \\sim C63 \\sim C8AA \\sim N6AA \\sim C22 \\sim C6AA \\sim C7 \\sim C1BA
\\sim C0BA \\sim C9AA \\sim C15 \\sim C6BA \\sim C4 \\sim C11 \\sim C2 \\sim
C5BA: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
F60 \\sim C20 \\sim F44 \\sim C3 \\sim C14 \\sim C1 \\sim C10 \\sim C2AA \\sim
C6 \\sim C23 \\sim F4 \\sim F17 \\sim F0AA: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C7AA)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq,
Uanis(C4BA) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6BA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F0AA) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F60) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(S08) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(F34) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S07) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(F0AA) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(F60) \\sim Ueq, Uanis(F44) \\sim Ueq,
Uanis(F14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
7.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C10(H10), C0AA(H0AA), C41(H41), C1AA(H1AA), C5AA(H5AA),
 C35(H35), C40(H40), C37(H37), C18(H18), C8AA(H8AA), C19(H19), C63(H63),
 C9AA(H9AA), C0BA(H0BA), C1BA(H1BA), C7(H7), C22(H22), C3BA(H3BA), C4BA(H4BA),
 C34(H34), C8(H8), C32(H32), C15(H15), C5BA(H5BA), C2(H2), C11(H11), C4(H4)
7.b Fitted hexagon refined as free rotating group:
 C1(C14,C3,C6,C2AA,C10), C21(C0AA,C25,C41,C3AA,C1AA), C5AA(C4AA,C35,C40,C37,
 C18), C6AA(C9AA,C0BA,C1BA,C7,C22), C3BA(C2BA,C4BA,C34,C8,C32), C15(C5BA,C2,C11,
 C4,C6BA)
;
_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
Au01 Au 0.28442(5) 0.42691(5) 0.55299(9) 0.0792(4) Uani 1 1 d . . . . .
Cu02 Cu 0.21792(15) 0.58050(15) 0.39597(17) 0.0654(7) Uani 1 1 d . . . . .
Cu03 Cu 0.26124(16) 0.48999(15) 0.44392(17) 0.0674(8) Uani 1 1 d . . . . .
Cu04 Cu 0.33195(15) 0.59098(17) 0.56557(14) 0.0668(7) Uani 1 1 d . . . . .
Cl05 Cl 0.333333 0.666667 0.3728(4) 0.0611(18) Uani 1 3 d S T P . .
Cl06 Cl 0.3645(3) 0.5168(3) 0.4060(3) 0.068(2) Uani 0.98(3) 1 d . . . . .
S07 S 0.2363(2) 0.5625(2) 0.5024(3) 0.0611(10) Uani 1 1 d . U . . .
S08 S 0.3684(3) 0.5211(3) 0.6086(3) 0.0781(14) Uani 1 1 d . U . . .
Cl09 Cl 0.333333 0.666667 0.6488(5) 0.083(3) Uani 1 3 d S T P . .
P0A P 0.1745(3) 0.4901(3) 0.3308(3) 0.0714(14) Uani 1 1 d . . . . .
P0B P 0.2106(5) 0.3316(4) 0.4993(4) 0.0971(18) Uani 1 1 d . U . . .
C1 C 0.1552(5) 0.4985(8) 0.5369(7) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.0947(7) 0.4834(9) 0.5046(6) 0.088(3) Uani 1 1 d DG U . . .
H14 H 0.097465 0.505387 0.465310 0.106 Uiso 1 1 calc R . . . .
C3 C 0.0302(6) 0.4362(10) 0.5298(7) 0.096(4) Uani 1 1 d DG U . . .
C6 C 0.0262(6) 0.4041(9) 0.5873(7) 0.099(4) Uani 1 1 d DG U . . .
H6 H -0.017924 0.371840 0.604526 0.118 Uiso 1 1 calc R . . . .
C2AA C 0.0867(7) 0.4192(9) 0.6196(6) 0.093(4) Uani 1 1 d DG U . . .
C10 C 0.1512(6) 0.4664(9) 0.5944(7) 0.087(3) Uani 1 1 d DG U . . .
H10 H 0.192545 0.476718 0.616471 0.105 Uiso 1 1 calc R . . . .
F0AA F 0.1404(11) 0.3901(12) 0.7018(10) 0.127(5) Uani 1 1 d . U . . .
F4 F 0.0422(11) 0.3166(11) 0.6832(10) 0.120(5) Uani 1 1 d . U . . .
F14 F -0.0281(11) 0.4128(11) 0.4398(9) 0.148(6) Uani 1 1 d D U . . .
F17 F 0.0462(10) 0.3978(11) 0.7226(10) 0.117(4) Uani 1 1 d . U . . .
C20 C -0.0373(7) 0.4239(9) 0.4961(8) 0.107(4) Uani 1 1 d D U . . .
C23 C 0.0821(13) 0.3900(15) 0.6865(8) 0.095(4) Uani 1 1 d D U . . .
F44 F -0.0885(10) 0.3732(10) 0.5220(10) 0.149(6) Uani 1 1 d D U . . .
F60 F -0.0371(12) 0.4802(9) 0.5036(12) 0.152(5) Uani 1 1 d D U . . .
C21 C 0.3492(12) 0.5089(9) 0.6901(6) 0.117(4) Uani 1 1 d . U . . .
C0AA C 0.3878(10) 0.5644(7) 0.7307(8) 0.122(4) Uani 1 1 d DG U . . .
H0AA H 0.421180 0.608406 0.713998 0.146 Uiso 1 1 calc R . . . .
C25 C 0.3776(10) 0.5556(7) 0.7956(8) 0.131(5) Uani 1 1 d DG U . . .
C41 C 0.3288(11) 0.4913(8) 0.8200(6) 0.135(4) Uani 1 1 d DG U . . .
H41 H 0.321804 0.485263 0.864375 0.162 Uiso 1 1 calc R . . . .
C3AA C 0.2902(10) 0.4358(6) 0.7795(8) 0.130(5) Uani 1 1 d DG U . . .
C1AA C 0.3004(11) 0.4446(8) 0.7145(7) 0.125(4) Uani 1 1 d DG U . . .
H1AA H 0.274000 0.406609 0.686847 0.150 Uiso 1 1 calc R . . . .
F3 F 0.2548(12) 0.3185(8) 0.7804(11) 0.155(6) Uani 1 1 d D U . . .
C5 C 0.2424(9) 0.3614(8) 0.8085(9) 0.142(6) Uani 1 1 d D U . . .
C12 C 0.4220(9) 0.6187(8) 0.8412(9) 0.137(6) Uani 1 1 d D U . . .
F24 F 0.1797(8) 0.3469(12) 0.8017(12) 0.172(7) Uani 1 1 d D U . . .
F25 F 0.3820(11) 0.6136(12) 0.8864(9) 0.172(7) Uani 1 1 d D U . . .
F34 F 0.2591(12) 0.3662(11) 0.8669(8) 0.178(7) Uani 1 1 d D U . . .
C5AA C 0.1431(12) 0.1914(11) 0.5245(9) 0.115(4) Uani 1 1 d . U . . .
H5AA H 0.159552 0.185362 0.484840 0.138 Uiso 1 1 calc R . . . .
C4AA C 0.1632(11) 0.2580(9) 0.5462(11) 0.113(4) Uani 1 1 d G U . . .
C35 C 0.1392(12) 0.2668(8) 0.6041(12) 0.118(4) Uani 1 1 d G U . . .
H35 H 0.152862 0.312299 0.618954 0.141 Uiso 1 1 calc R . . . .
C40 C 0.0951(13) 0.2092(12) 0.6404(9) 0.122(5) Uani 1 1 d G U . . .
H40 H 0.078728 0.215213 0.680060 0.147 Uiso 1 1 calc R . . . .
C37 C 0.0751(12) 0.1426(9) 0.6187(11) 0.122(5) Uani 1 1 d G U . . .
H37 H 0.045005 0.103201 0.643557 0.147 Uiso 1 1 calc R . . . .
C18 C 0.0991(13) 0.1337(8) 0.5608(12) 0.122(5) Uani 1 1 d G U . . .
H18 H 0.085416 0.088274 0.545947 0.146 Uiso 1 1 calc R . . . .
N6AA N 0.1771(15) 0.4078(14) 0.4168(14) 0.109(3) Uani 1 1 d . U . . .
C8AA C 0.0649(15) 0.3553(12) 0.3654(15) 0.112(4) Uani 1 1 d D U . . .
H8AA H 0.036417 0.362271 0.336290 0.134 Uiso 1 1 calc R . . . .
C19 C 0.0798(14) 0.2853(15) 0.4386(14) 0.116(4) Uani 1 1 d D U . . .
H19 H 0.063241 0.242863 0.461016 0.139 Uiso 1 1 calc R . . . .
C7AA C 0.1330(14) 0.4100(16) 0.3740(17) 0.109(4) Uani 1 1 d D U . . .
C63 C 0.0357(16) 0.2915(14) 0.3962(13) 0.114(4) Uani 1 1 d D U . . .
H63 H -0.010587 0.255147 0.388769 0.137 Uiso 1 1 calc R . . . .
C6AA C 0.1106(10) 0.4807(12) 0.2764(10) 0.107(4) Uani 1 1 d . U . . .
C9AA C 0.1074(10) 0.4579(11) 0.2147(10) 0.109(4) Uani 1 1 d G U . . .
H9AA H 0.139569 0.444340 0.200616 0.131 Uiso 1 1 calc R . . . .
C0BA C 0.0572(12) 0.4549(12) 0.1735(8) 0.116(5) Uani 1 1 d G U . . .
H0BA H 0.055010 0.439353 0.131317 0.139 Uiso 1 1 calc R . . . .
C1BA C 0.0102(10) 0.4748(12) 0.1941(10) 0.107(5) Uani 1 1 d G U . . .
H1BA H -0.024145 0.472759 0.165979 0.129 Uiso 1 1 calc R . . . .
C7 C 0.0134(11) 0.4976(12) 0.2559(11) 0.112(5) Uani 1 1 d G U . . .
H7 H -0.018742 0.511152 0.269939 0.135 Uiso 1 1 calc R . . . .
C22 C 0.0636(12) 0.5006(12) 0.2970(8) 0.107(4) Uani 1 1 d G U . . .
H22 H 0.065817 0.516139 0.339239 0.128 Uiso 1 1 calc R . . . .
C65 C 0.1469(15) 0.3384(15) 0.4495(15) 0.108(3) Uani 1 1 d D U . . .
C3BA C 0.2335(9) 0.2770(12) 0.3922(12) 0.116(4) Uani 1 1 d . U . . .
H3BA H 0.185386 0.260818 0.385893 0.139 Uiso 1 1 calc R . . . .
C2BA C 0.2674(11) 0.3173(12) 0.4448(10) 0.107(4) Uani 1 1 d G U . . .
C4BA C 0.3377(11) 0.3411(11) 0.4540(9) 0.106(4) Uani 1 1 d G U . . .
H4BA H 0.360898 0.368590 0.489996 0.127 Uiso 1 1 calc R . . . .
C34 C 0.3742(9) 0.3245(11) 0.4106(11) 0.113(5) Uani 1 1 d G U . . .
H34 H 0.422338 0.340736 0.416902 0.136 Uiso 1 1 calc R . . . .
C8 C 0.3404(11) 0.2842(12) 0.3580(10) 0.116(5) Uani 1 1 d G U . . .
H8 H 0.365303 0.272923 0.328303 0.139 Uiso 1 1 calc R . . . .
C32 C 0.2700(12) 0.2605(11) 0.3488(9) 0.118(5) Uani 1 1 d G U . . .
H32 H 0.246827 0.232964 0.312797 0.141 Uiso 1 1 calc R . . . .
C15 C 0.2379(11) 0.4191(9) 0.2732(12) 0.111(4) Uani 1 1 d . U . . .
H15 H 0.203850 0.378069 0.293760 0.133 Uiso 1 1 calc R . . . .
C5BA C 0.2894(12) 0.4177(9) 0.2369(12) 0.109(5) Uani 1 1 d G U . . .
H5BA H 0.290501 0.375661 0.232641 0.131 Uiso 1 1 calc R . . . .
C2 C 0.3392(11) 0.4778(11) 0.2068(11) 0.110(5) Uani 1 1 d G U . . .
H2 H 0.374425 0.476828 0.182007 0.132 Uiso 1 1 calc R . . . .
C11 C 0.3376(11) 0.5393(9) 0.2130(11) 0.115(5) Uani 1 1 d G U . . .
H11 H 0.371699 0.580403 0.192490 0.138 Uiso 1 1 calc R . . . .
C4 C 0.2862(12) 0.5408(9) 0.2494(12) 0.106(4) Uani 1 1 d G U . . .
H4 H 0.285048 0.582812 0.253608 0.127 Uiso 1 1 calc R . . . .
C6BA C 0.2363(10) 0.4807(11) 0.2794(11) 0.109(4) Uani 1 1 d G U . . .
F9 F 0.4737(10) 0.6139(12) 0.8599(11) 0.159(6) Uani 1 1 d D U . . .
F10 F 0.4417(12) 0.6738(8) 0.8093(10) 0.177(7) Uani 1 1 d D U . . .


_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
Au01 Cu03 2.876(4) . ?
Au01 S08 2.309(7) . ?
Au01 P0B 2.233(8) . ?
Cu02 Cu03 2.814(4) . ?
Cu02 Cl05 2.358(3) . ?
Cu02 Cl06 2.332(6) 3_565 ?
Cu02 S07 2.358(7) . ?
Cu02 P0A 2.218(6) . ?
Cu03 Cl06 2.211(6) . ?
Cu03 S07 2.306(6) . ?
Cu03 N6AA 1.93(3) . ?
Cu04 Cu04 2.883(6) 2_665 ?
Cu04 Cu04 2.883(6) 3_565 ?
Cu04 S07 2.314(6) . ?
Cu04 S07 2.519(6) 2_665 ?
Cu04 S08 2.267(6) . ?
Cu04 Cl09 2.423(8) . ?
S07 C1 1.797(11) . ?
S08 C21 1.766(16) . ?
P0A C7AA 1.79(3) . ?
P0A C6AA 1.756(16) . ?
P0A C6BA 1.842(17) . ?
P0B C4AA 1.744(17) . ?
P0B C65 1.83(3) . ?
P0B C2BA 1.847(18) . ?
C1 C14 1.3900 . ?
C1 C10 1.3900 . ?
C14 C3 1.3900 . ?
C3 C6 1.3900 . ?
C3 C20 1.553(8) . ?
C6 C2AA 1.3900 . ?
C2AA C10 1.3900 . ?
C2AA C23 1.538(8) . ?
F0AA C23 1.33(3) . ?
F4 C23 1.41(3) . ?
F14 C20 1.253(12) . ?
F17 C23 1.18(3) . ?
C20 F44 1.256(12) . ?
C20 F60 1.258(12) . ?
C21 C0AA 1.3900 . ?
C21 C1AA 1.3900 . ?
C0AA C25 1.3900 . ?
C25 C41 1.3900 . ?
C25 C12 1.575(10) . ?
C41 C3AA 1.3900 . ?
C3AA C1AA 1.3900 . ?
C3AA C5 1.574(10) . ?
F3 C5 1.263(12) . ?
C5 F24 1.269(12) . ?
C5 F34 1.279(12) . ?
C12 F25 1.271(12) . ?
C12 F9 1.267(12) . ?
C12 F10 1.268(12) . ?
C5AA C4AA 1.3900 . ?
C5AA C18 1.3900 . ?
C4AA C35 1.3900 . ?
C35 C40 1.3900 . ?
C40 C37 1.3900 . ?
C37 C18 1.3900 . ?
N6AA C7AA 1.35(4) . ?
N6AA C65 1.51(4) . ?
C8AA C7AA 1.398(13) . ?
C8AA C63 1.390(13) . ?
C19 C63 1.383(13) . ?
C19 C65 1.380(13) . ?
C6AA C9AA 1.3900 . ?
C6AA C22 1.3900 . ?
C9AA C0BA 1.3900 . ?
C0BA C1BA 1.3900 . ?
C1BA C7 1.3900 . ?
C7 C22 1.3900 . ?
C3BA C2BA 1.3900 . ?
C3BA C32 1.3900 . ?
C2BA C4BA 1.3900 . ?
C4BA C34 1.3900 . ?
C34 C8 1.3900 . ?
C8 C32 1.3900 . ?
C15 C5BA 1.3900 . ?
C15 C6BA 1.3900 . ?
C5BA C2 1.3900 . ?
C2 C11 1.3900 . ?
C11 C4 1.3900 . ?
C4 C6BA 1.3900 . ?

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
S08 Au01 Cu03 103.15(16) . . ?
P0B Au01 Cu03 80.1(2) . . ?
P0B Au01 S08 174.2(3) . . ?
Cl05 Cu02 Cu03 91.93(13) . . ?
Cl06 Cu02 Cu03 150.1(2) 3_565 . ?
Cl06 Cu02 Cl05 107.73(18) 3_565 . ?
Cl06 Cu02 S07 102.0(2) 3_565 . ?
S07 Cu02 Cu03 52.05(14) . . ?
S07 Cu02 Cl05 97.3(3) . . ?
P0A Cu02 Cu03 74.15(19) . . ?
P0A Cu02 Cl05 114.1(3) . . ?
P0A Cu02 Cl06 115.3(2) . 3_565 ?
P0A Cu02 S07 118.3(2) . . ?
Cu02 Cu03 Au01 147.66(14) . . ?
Cl06 Cu03 Au01 90.45(19) . . ?
Cl06 Cu03 Cu02 110.8(2) . . ?
Cl06 Cu03 S07 125.8(2) . . ?
S07 Cu03 Au01 94.19(17) . . ?
S07 Cu03 Cu02 53.73(16) . . ?
N6AA Cu03 Au01 95.9(9) . . ?
N6AA Cu03 Cu02 93.0(9) . . ?
N6AA Cu03 Cl06 122.0(9) . . ?
N6AA Cu03 S07 111.2(9) . . ?
Cu04 Cu04 Cu04 60.0 2_665 3_565 ?
S07 Cu04 Cu04 50.16(16) 2_665 2_665 ?
S07 Cu04 Cu04 99.23(14) 2_665 3_565 ?
S07 Cu04 Cu04 56.73(16) . 3_565 ?
S07 Cu04 Cu04 104.43(15) . 2_665 ?
S07 Cu04 S07 106.6(3) . 2_665 ?
S07 Cu04 Cl09 107.52(19) . . ?
S08 Cu04 Cu04 154.66(19) . 3_565 ?
S08 Cu04 Cu04 125.5(2) . 2_665 ?
S08 Cu04 S07 101.1(2) . 2_665 ?
S08 Cu04 S07 129.6(3) . . ?
S08 Cu04 Cl09 107.3(3) . . ?
Cl09 Cu04 Cu04 53.49(14) . 2_665 ?
Cl09 Cu04 Cu04 53.49(14) . 3_565 ?
Cl09 Cu04 S07 101.24(19) . 2_665 ?
Cu02 Cl05 Cu02 115.78(15) . 2_665 ?
Cu02 Cl05 Cu02 115.78(15) 3_565 2_665 ?
Cu02 Cl05 Cu02 115.78(15) 3_565 . ?
Cu03 Cl06 Cu02 102.6(2) . 2_665 ?
Cu02 S07 Cu04 108.7(2) . 3_565 ?
Cu03 S07 Cu02 74.22(19) . . ?
Cu03 S07 Cu04 89.6(2) . . ?
Cu03 S07 Cu04 158.0(3) . 3_565 ?
Cu04 S07 Cu02 135.9(2) . . ?
Cu04 S07 Cu04 73.1(2) . 3_565 ?
C1 S07 Cu02 109.4(5) . . ?
C1 S07 Cu03 99.3(6) . . ?
C1 S07 Cu04 113.6(5) . . ?
C1 S07 Cu04 100.1(6) . 3_565 ?
Cu04 S08 Au01 90.7(2) . . ?
C21 S08 Au01 109.6(7) . . ?
C21 S08 Cu04 110.9(9) . . ?
Cu04 Cl09 Cu04 73.0(3) 3_565 2_665 ?
Cu04 Cl09 Cu04 73.0(3) 3_565 . ?
Cu04 Cl09 Cu04 73.0(3) 2_665 . ?
C7AA P0A Cu02 110.9(11) . . ?
C7AA P0A C6BA 103.4(13) . . ?
C6AA P0A Cu02 118.3(8) . . ?
C6AA P0A C7AA 103.4(13) . . ?
C6AA P0A C6BA 101.7(11) . . ?
C6BA P0A Cu02 117.3(8) . . ?
C4AA P0B Au01 114.3(10) . . ?
C4AA P0B C65 106.0(14) . . ?
C4AA P0B C2BA 109.8(11) . . ?
C65 P0B Au01 116.4(9) . . ?
C65 P0B C2BA 106.1(13) . . ?
C2BA P0B Au01 103.9(8) . . ?
C14 C1 S07 117.1(8) . . ?
C14 C1 C10 120.0 . . ?
C10 C1 S07 122.9(8) . . ?
C3 C14 C1 120.0 . . ?
C14 C3 C20 119.7(8) . . ?
C6 C3 C14 120.0 . . ?
C6 C3 C20 120.1(8) . . ?
C3 C6 C2AA 120.0 . . ?
C6 C2AA C23 119.9(9) . . ?
C10 C2AA C6 120.0 . . ?
C10 C2AA C23 119.8(9) . . ?
C2AA C10 C1 120.0 . . ?
F14 C20 C3 103.6(17) . . ?
F14 C20 F44 113.7(13) . . ?
F14 C20 F60 113.1(13) . . ?
F44 C20 C3 108.7(15) . . ?
F44 C20 F60 112.7(13) . . ?
F60 C20 C3 104.1(18) . . ?
F0AA C23 C2AA 111.3(16) . . ?
F0AA C23 F4 93(2) . . ?
F4 C23 C2AA 108.1(18) . . ?
F17 C23 C2AA 116(2) . . ?
F17 C23 F0AA 125(2) . . ?
F17 C23 F4 97.1(19) . . ?
C0AA C21 S08 118.2(10) . . ?
C0AA C21 C1AA 120.0 . . ?
C1AA C21 S08 121.7(10) . . ?
C21 C0AA C25 120.0 . . ?
C0AA C25 C12 119.6(8) . . ?
C41 C25 C0AA 120.0 . . ?
C41 C25 C12 120.4(8) . . ?
C25 C41 C3AA 120.0 . . ?
C41 C3AA C5 118.8(8) . . ?
C1AA C3AA C41 120.0 . . ?
C1AA C3AA C5 120.7(8) . . ?
C3AA C1AA C21 120.0 . . ?
F3 C5 C3AA 108.6(11) . . ?
F3 C5 F24 112.3(12) . . ?
F3 C5 F34 110.8(12) . . ?
F24 C5 C3AA 107.5(11) . . ?
F24 C5 F34 111.5(12) . . ?
F34 C5 C3AA 105.9(10) . . ?
F25 C12 C25 106.4(10) . . ?
F9 C12 C25 107.9(11) . . ?
F9 C12 F25 112.3(12) . . ?
F9 C12 F10 110.9(12) . . ?
F10 C12 C25 107.0(10) . . ?
F10 C12 F25 112.0(13) . . ?
C4AA C5AA C18 120.0 . . ?
C5AA C4AA P0B 122.0(14) . . ?
C35 C4AA P0B 117.6(14) . . ?
C35 C4AA C5AA 120.0 . . ?
C40 C35 C4AA 120.0 . . ?
C35 C40 C37 120.0 . . ?
C40 C37 C18 120.0 . . ?
C37 C18 C5AA 120.0 . . ?
C7AA N6AA Cu03 123(2) . . ?
C7AA N6AA C65 113(3) . . ?
C65 N6AA Cu03 124(2) . . ?
C63 C8AA C7AA 125(3) . . ?
C65 C19 C63 123(3) . . ?
N6AA C7AA P0A 111(2) . . ?
N6AA C7AA C8AA 123(3) . . ?
C8AA C7AA P0A 126(3) . . ?
C19 C63 C8AA 114(3) . . ?
C9AA C6AA P0A 123.4(13) . . ?
C9AA C6AA C22 120.0 . . ?
C22 C6AA P0A 116.5(13) . . ?
C6AA C9AA C0BA 120.0 . . ?
C1BA C0BA C9AA 120.0 . . ?
C7 C1BA C0BA 120.0 . . ?
C1BA C7 C22 120.0 . . ?
C7 C22 C6AA 120.0 . . ?
N6AA C65 P0B 112(2) . . ?
C19 C65 P0B 125(2) . . ?
C19 C65 N6AA 122(3) . . ?
C2BA C3BA C32 120.0 . . ?
C3BA C2BA P0B 114.5(13) . . ?
C3BA C2BA C4BA 120.0 . . ?
C4BA C2BA P0B 125.5(14) . . ?
C34 C4BA C2BA 120.0 . . ?
C4BA C34 C8 120.0 . . ?
C32 C8 C34 120.0 . . ?
C8 C32 C3BA 120.0 . . ?
C5BA C15 C6BA 120.0 . . ?
C2 C5BA C15 120.0 . . ?
C11 C2 C5BA 120.0 . . ?
C4 C11 C2 120.0 . . ?
C6BA C4 C11 120.0 . . ?
C15 C6BA P0A 123.6(12) . . ?
C4 C6BA P0A 116.2(12) . . ?
C4 C6BA C15 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.003 -0.116 2898 765 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(2)
2 0.38(2)

####################################################################### 
# 
# 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_1101_sq
_database_code_depnum_ccdc_archive 'CCDC 2538650'
loop_
_audit_author_name
_audit_author_address
'shan jin'
;An Hui University
China
;
_audit_update_record             
;
2026-03-17 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C135 H87 Ag3 Au3 Cl5 Cu6 F36 N3 P6 S6)'
_chemical_formula_sum            'C135 H87 Ag3 Au3 Cl5 Cu6 F36 N3 P6 S6'
_chemical_formula_weight         4286.29
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   22.413(4)
_cell_length_b                   22.413(4)
_cell_length_c                   21.354(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9290(4)
_cell_formula_units_Z            1.99998
_cell_measurement_reflns_used    6943
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      61.06
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.969
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4130
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32689
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.457
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                8064
_reflns_number_total             10694
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.444(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     1686
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.080
_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)+(0.1554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.556(18)
 0.444(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 F0AA-C39 = F1-C39 = F5-C39
 1.203 with sigma of 0.01
 F1-F0AA
 2.121 with sigma of 0.01
 F0AA-F5
 2.121 with sigma of 0.01
 F5-F1
 2.121 with sigma of 0.01
 C5-C39
 1.54 with sigma of 0.01
 C6-C4AA
 1.54 with sigma of 0.01
 F4-C4AA = F6-C4AA = F32-C4AA
 1.203 with sigma of 0.01
 F32-F4
 2.121 with sigma of 0.01
 F4-F6
 2.121 with sigma of 0.01
 F4-F32
 2.121 with sigma of 0.01
 F6-F32
 2.121 with sigma of 0.01
 F3-C3BA = F1AA-C3BA = F9-C3BA
 1.203 with sigma of 0.01
 F1AA-F3
 2.121 with sigma of 0.01
 F3-F9
 2.121 with sigma of 0.01
 F1AA-F9
 2.121 with sigma of 0.01
 C3BA-C31
 1.54 with sigma of 0.01
 F12-C28 = F22-C28 = F2-C28
 1.54 with sigma of 0.01
 F2-C28 = F12-C28 = F22-C28
 1.203 with sigma of 0.01
 C3BA-C13
 2.5 with sigma of 0.01
 C3BA-C16
 2.5 with sigma of 0.01
 C9-C28
 1.54 with sigma of 0.01
 F12-C28 = F2-C28 = F22-C28
 1.21 with sigma of 0.01
 F12-F2
 2.121 with sigma of 0.01
 F12-F22
 2.121 with sigma of 0.01
 F22-F2
 2.121 with sigma of 0.01
 C31-F1AA
 2.29 with sigma of 0.01
 C31-F3
 2.29 with sigma of 0.01
 C31-F9
 2.29 with sigma of 0.01
 F22-C9
 2.29 with sigma of 0.01
 C9-F12
 2.29 with sigma of 0.01
 C9-F2
 2.29 with sigma of 0.01
 C5-F0AA
 2.29 with sigma of 0.01
 C5-F5
 2.29 with sigma of 0.01
 C5-F1
 2.29 with sigma of 0.01
 C6-F6
 2.29 with sigma of 0.01
 C6-F32
 2.29 with sigma of 0.01
 C6-F4
 2.29 with sigma of 0.01
4. Restrained planarity
 S0A, C82, C16, C4, C9, C13, C31
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
P0B \\sim H17 \\sim C47 \\sim C46 \\sim C9AA \\sim C149 \\sim C34 \\sim C29:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8AA \\sim C44 \\sim C103 \\sim C2BA \\sim C1BA \\sim C0BA \\sim P0B: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C5AA \\sim C164 \\sim C6AA \\sim C7AA \\sim N2 \\sim P08 \\sim C10
\\sim C35 \\sim C36 \\sim C1AA \\sim C22 \\sim C14 \\sim C0AA \\sim C23 \\sim
C17 \\sim C30 \\sim C55 \\sim C24: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
S07 \\sim C1 \\sim C2AA \\sim C5 \\sim C3AA \\sim C6 \\sim C8 \\sim C4AA \\sim
F4 \\sim F6 \\sim F32 \\sim C39 \\sim F0AA \\sim F5 \\sim F1: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
S0A \\sim C82 \\sim C4 \\sim C16 \\sim C31 \\sim C9 \\sim C13 \\sim C28 \\sim
F22 \\sim F12 \\sim F2 \\sim F1AA \\sim F9 \\sim F3 \\sim C3BA: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq,
Uanis(C2BA) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C149) \\sim Ueq,
Uanis(C9AA) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F32) \\sim Ueq, Uanis(F0AA) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F1AA) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(S07) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(F0AA) \\sim Ueq,
Uanis(F1) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq,
Uanis(F32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C16(H16), C35(H35), C14(H14), C22(H22), C1AA(H1AA),
 C36(H36), C17(H17), C30(H30), C55(H55), C24(H24), C23(H23), C2AA(H2AA), C8(H8),
  C3AA(H3AA), C164(H164), C6AA(H6AA), C7AA(H7AA), C44(H44), C0BA(H0BA),
 C1BA(H1BA), C2BA(H2BA), C103(H103), C149(H149), C47(H47), C46(H46), C29(H29),
 C34(H34)
6.b Fitted hexagon refined as free rotating group:
 C82(C4,C9,C13,C31,C16), C10(C35,C14,C22,C1AA,C36), C17(C30,C55,C24,C23,C0AA),
 C2AA(C1,C8,C6,C3AA,C5), C5AA(C164,C6AA,C7AA,C19,N2), C44(C8AA,C0BA,C1BA,C2BA,
 C103), C149(C9AA,C47,C46,C29,C34)
;
_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
Au01 Au 0.28224(4) 0.85923(3) 0.51473(5) 0.0764(3) Uani 1 1 d . . . . .
Ag02 Ag 0.32799(6) 0.74918(7) 0.52617(7) 0.0803(4) Uani 1 1 d . . . . .
Cu03 Cu 0.21475(10) 0.63330(10) 0.35580(10) 0.0537(5) Uani 1 1 d . . . . .
Cu04 Cu 0.26143(11) 0.76989(11) 0.40657(11) 0.0585(5) Uani 1 1 d . . . . .
Cl05 Cl 0.333333 0.666667 0.3405(3) 0.0584(13) Uani 1 3 d S T P . .
Cl06 Cl 0.3605(2) 0.8466(2) 0.3670(2) 0.0696(9) Uani 1 1 d . . . . .
S07 S 0.2276(2) 0.6691(2) 0.46254(18) 0.0599(8) Uani 1 1 d . U . . .
P08 P 0.1724(2) 0.6805(3) 0.2928(2) 0.0701(10) Uani 1 1 d . U . . .
Cl09 Cl 0.333333 0.666667 0.6145(4) 0.092(2) Uani 1 3 d S T P . .
S0A S 0.3705(3) 0.8637(3) 0.5728(3) 0.0930(14) Uani 1 1 d . U . . .
P0B P 0.2070(4) 0.8745(3) 0.4568(3) 0.1009(16) Uani 1 1 d . U . . .
C82 C 0.3502(7) 0.8505(7) 0.6540(6) 0.115(4) Uani 1 1 d . U . . .
C4 C 0.2992(8) 0.8618(9) 0.6784(7) 0.125(4) Uani 1 1 d G U . . .
H4 H 0.274034 0.875056 0.651498 0.150 Uiso 1 1 calc R . . . .
C9 C 0.2849(8) 0.8538(10) 0.7422(8) 0.134(4) Uani 1 1 d DG U . . .
C13 C 0.3217(8) 0.8345(9) 0.7816(6) 0.139(4) Uani 1 1 d DG U . . .
H13 H 0.312007 0.828975 0.825188 0.167 Uiso 1 1 calc R . . . .
C31 C 0.3727(9) 0.8232(11) 0.7572(7) 0.133(4) Uani 1 1 d DG U . . .
C16 C 0.3870(7) 0.8312(9) 0.6934(7) 0.127(4) Uani 1 1 d DG U . . .
H16 H 0.421817 0.823476 0.676725 0.153 Uiso 1 1 calc R . . . .
C10 C 0.1075(7) 0.6211(6) 0.2395(6) 0.084(3) Uani 1 1 d . U . . .
C35 C 0.0608(8) 0.5564(7) 0.2631(5) 0.096(3) Uani 1 1 d G U . . .
H35 H 0.063241 0.545844 0.305743 0.115 Uiso 1 1 calc R . . . .
C14 C 0.0104(8) 0.5073(6) 0.2242(6) 0.099(4) Uani 1 1 d G U . . .
H14 H -0.021587 0.463131 0.240370 0.119 Uiso 1 1 calc R . . . .
C22 C 0.0068(7) 0.5228(7) 0.1618(6) 0.099(4) Uani 1 1 d G U . . .
H22 H -0.027684 0.489208 0.135286 0.119 Uiso 1 1 calc R . . . .
C1AA C 0.0535(8) 0.5874(7) 0.1382(5) 0.098(4) Uani 1 1 d G U . . .
H1AA H 0.051046 0.597997 0.095574 0.117 Uiso 1 1 calc R . . . .
C36 C 0.1039(7) 0.6365(6) 0.1771(6) 0.094(3) Uani 1 1 d G U . . .
H36 H 0.135875 0.680711 0.160945 0.113 Uiso 1 1 calc R . . . .
C17 C 0.2846(8) 0.7431(7) 0.2169(7) 0.091(3) Uani 1 1 d . U . . .
H17 H 0.286141 0.702067 0.224249 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3331(7) 0.7940(8) 0.1781(7) 0.108(4) Uani 1 1 d G U . . .
H30 H 0.367901 0.787800 0.158914 0.129 Uiso 1 1 calc R . . . .
C55 C 0.3308(7) 0.8540(7) 0.1674(7) 0.105(4) Uani 1 1 d G U . . .
H55 H 0.364033 0.888788 0.140855 0.125 Uiso 1 1 calc R . . . .
C24 C 0.2800(9) 0.8630(6) 0.1955(8) 0.108(4) Uani 1 1 d G U . . .
H24 H 0.278404 0.904044 0.188131 0.129 Uiso 1 1 calc R . . . .
C23 C 0.2314(8) 0.8121(8) 0.2343(8) 0.100(3) Uani 1 1 d G U . . .
H23 H 0.196643 0.818312 0.253466 0.120 Uiso 1 1 calc R . . . .
C0AA C 0.2337(7) 0.7521(7) 0.2450(7) 0.087(3) Uani 1 1 d G U . . .
C2AA C 0.1416(4) 0.6817(6) 0.5504(5) 0.086(3) Uani 1 1 d . U . . .
H2AA H 0.182373 0.715405 0.570622 0.103 Uiso 1 1 calc R . . . .
C1 C 0.1460(4) 0.6509(7) 0.4955(5) 0.078(3) Uani 1 1 d G U . . .
C8 C 0.0863(6) 0.6016(6) 0.4658(5) 0.086(3) Uani 1 1 d G U . . .
H8 H 0.089258 0.580480 0.428292 0.104 Uiso 1 1 calc R . . . .
C6 C 0.0222(5) 0.5832(6) 0.4911(5) 0.096(4) Uani 1 1 d DG U . . .
C3AA C 0.0178(4) 0.6140(7) 0.5461(6) 0.101(3) Uani 1 1 d G U . . .
H3AA H -0.025979 0.601467 0.563366 0.121 Uiso 1 1 calc R . . . .
C5 C 0.0775(6) 0.6633(7) 0.5757(5) 0.092(3) Uani 1 1 d DG U . . .
F1 F 0.1287(6) 0.7448(7) 0.6532(6) 0.134(5) Uani 1 1 d D U . . .
F4 F -0.0942(6) 0.5097(9) 0.4922(7) 0.152(5) Uani 1 1 d D U . . .
F5 F 0.0269(7) 0.7148(8) 0.6323(7) 0.133(4) Uani 1 1 d D U . . .
F6 F -0.0357(9) 0.4733(7) 0.4499(9) 0.163(6) Uani 1 1 d D U . . .
C4AA C -0.0439(7) 0.5251(8) 0.4565(7) 0.114(5) Uani 1 1 d D U . . .
C5AA C 0.1461(7) 0.8023(7) 0.4141(6) 0.094(4) Uani 1 1 d . U . . .
C164 C 0.0790(8) 0.7890(9) 0.4058(8) 0.110(4) Uani 1 1 d G U . . .
H164 H 0.062383 0.813232 0.430008 0.132 Uiso 1 1 calc R . . . .
C6AA C 0.0363(6) 0.7403(9) 0.3622(8) 0.113(4) Uani 1 1 d G U . . .
H6AA H -0.009549 0.731257 0.356517 0.136 Uiso 1 1 calc R . . . .
C7AA C 0.0606(7) 0.7049(8) 0.3267(7) 0.102(3) Uani 1 1 d G U . . .
H7AA H 0.031442 0.671665 0.296904 0.123 Uiso 1 1 calc R . . . .
C19 C 0.1277(7) 0.7182(7) 0.3350(6) 0.090(3) Uani 1 1 d G U . . .
N2 N 0.1705(6) 0.7669(7) 0.3786(6) 0.090(3) Uani 1 1 d G U . . .
F32 F -0.0476(8) 0.5495(9) 0.4048(6) 0.168(6) Uani 1 1 d D U . . .
C39 C 0.0711(7) 0.6954(7) 0.6401(6) 0.111(5) Uani 1 1 d D U . . .
C44 C 0.1280(12) 0.8689(10) 0.5599(10) 0.131(5) Uani 1 1 d . U . . .
H44 H 0.133817 0.832067 0.574629 0.157 Uiso 1 1 calc R . . . .
C8AA C 0.1580(12) 0.9013(11) 0.5037(10) 0.122(4) Uani 1 1 d G U . . .
C0BA C 0.1495(12) 0.9552(11) 0.4822(9) 0.131(5) Uani 1 1 d G U . . .
H0BA H 0.169999 0.977374 0.443811 0.157 Uiso 1 1 calc R . . . .
C1BA C 0.1111(12) 0.9765(10) 0.5169(11) 0.144(5) Uani 1 1 d G U . . .
H1BA H 0.105275 1.013311 0.502188 0.172 Uiso 1 1 calc R . . . .
C2BA C 0.0811(12) 0.9440(12) 0.5731(11) 0.140(5) Uani 1 1 d G U . . .
H2BA H 0.054821 0.958626 0.596786 0.168 Uiso 1 1 calc R . . . .
C103 C 0.0896(12) 0.8902(12) 0.5946(9) 0.138(5) Uani 1 1 d G U . . .
H103 H 0.069092 0.868004 0.633007 0.166 Uiso 1 1 calc R . . . .
C149 C 0.3334(12) 0.9924(13) 0.4175(8) 0.139(5) Uani 1 1 d . U . . .
H149 H 0.349317 0.986169 0.456788 0.166 Uiso 1 1 calc R . . . .
C9AA C 0.2649(12) 0.9500(11) 0.4003(10) 0.131(5) Uani 1 1 d G U . . .
C47 C 0.2416(10) 0.9591(12) 0.3428(11) 0.144(5) Uani 1 1 d G U . . .
H47 H 0.194829 0.930145 0.331055 0.173 Uiso 1 1 calc R . . . .
C46 C 0.2867(13) 1.0106(13) 0.3023(9) 0.141(5) Uani 1 1 d G U . . .
H46 H 0.270783 1.016793 0.262997 0.169 Uiso 1 1 calc R . . . .
C29 C 0.3552(12) 1.0530(11) 0.3195(10) 0.143(5) Uani 1 1 d G U . . .
H29 H 0.386004 1.088128 0.291834 0.172 Uiso 1 1 calc R . . . .
C34 C 0.3785(9) 1.0439(12) 0.3770(11) 0.142(5) Uani 1 1 d G U . . .
H34 H 0.425272 1.072818 0.388729 0.170 Uiso 1 1 calc R . . . .
F0AA F 0.0484(8) 0.6472(7) 0.6797(6) 0.143(5) Uani 1 1 d D U . . .
F2 F 0.2514(11) 0.9359(9) 0.7520(10) 0.176(6) Uani 1 1 d D U . . .
F3 F 0.4215(11) 0.7570(10) 0.7721(9) 0.169(6) Uani 1 1 d D U . . .
F1AA F 0.3719(10) 0.7711(11) 0.8484(8) 0.204(7) Uani 1 1 d D U . . .
C3BA C 0.4111(9) 0.7995(9) 0.8012(8) 0.143(5) Uani 1 1 d D U . . .
F9 F 0.4666(9) 0.8522(9) 0.8187(10) 0.182(6) Uani 1 1 d D U . . .
F12 F 0.1723(7) 0.8322(11) 0.7448(10) 0.180(6) Uani 1 1 d D U . . .
F22 F 0.2321(11) 0.8683(11) 0.8289(7) 0.192(7) Uani 1 1 d D U . . .
C28 C 0.2333(8) 0.8725(8) 0.7678(7) 0.132(5) Uani 1 1 d D U . . .


_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
Au01 Ag02 3.1182(18) . ?
Au01 Cu04 2.937(2) . ?
Au01 S0A 2.294(6) . ?
Au01 P0B 2.252(7) . ?
Ag02 Ag02 3.312(3) 2_665 ?
Ag02 Ag02 3.312(3) 3_565 ?
Ag02 Cu04 3.107(3) . ?
Ag02 S07 2.468(4) . ?
Ag02 S07 2.695(4) 3_565 ?
Ag02 Cl09 2.686(6) . ?
Ag02 S0A 2.457(6) . ?
Cu03 Cu04 2.905(3) . ?
Cu03 Cl05 2.396(2) . ?
Cu03 Cl06 2.330(4) 2_665 ?
Cu03 S07 2.386(5) . ?
Cu03 P08 2.198(5) . ?
Cu04 Cl06 2.186(5) . ?
Cu04 S07 2.322(5) . ?
Cu04 N2 2.094(10) . ?
S07 C1 1.806(8) . ?
P08 C10 1.802(11) . ?
P08 C0AA 1.817(11) . ?
P08 C19 1.838(12) . ?
S0A C82 1.781(13) . ?
P0B C5AA 1.761(14) . ?
P0B C8AA 1.799(15) . ?
P0B C9AA 1.951(17) . ?
C82 C4 1.3900 . ?
C82 C16 1.3900 . ?
C4 C9 1.3900 . ?
C9 C13 1.3900 . ?
C9 C28 1.517(11) . ?
C13 C31 1.3900 . ?
C31 C16 1.3900 . ?
C31 C3BA 1.536(8) . ?
C10 C35 1.3900 . ?
C10 C36 1.3900 . ?
C35 C14 1.3900 . ?
C14 C22 1.3900 . ?
C22 C1AA 1.3900 . ?
C1AA C36 1.3900 . ?
C17 C30 1.3900 . ?
C17 C0AA 1.3900 . ?
C30 C55 1.3900 . ?
C55 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C0AA 1.3900 . ?
C2AA C1 1.3900 . ?
C2AA C5 1.3900 . ?
C1 C8 1.3900 . ?
C8 C6 1.3900 . ?
C6 C3AA 1.3900 . ?
C6 C4AA 1.584(12) . ?
C3AA C5 1.3900 . ?
C5 C39 1.591(12) . ?
F1 C39 1.241(12) . ?
F4 C4AA 1.258(12) . ?
F5 C39 1.275(12) . ?
F6 C4AA 1.272(12) . ?
C4AA F32 1.252(12) . ?
C5AA C164 1.3900 . ?
C5AA N2 1.3900 . ?
C164 C6AA 1.3900 . ?
C6AA C7AA 1.3900 . ?
C7AA C19 1.3900 . ?
C19 N2 1.3900 . ?
C39 F0AA 1.263(12) . ?
C44 C8AA 1.3900 . ?
C44 C103 1.3900 . ?
C8AA C0BA 1.3900 . ?
C0BA C1BA 1.3900 . ?
C1BA C2BA 1.3900 . ?
C2BA C103 1.3900 . ?
C149 C9AA 1.3900 . ?
C149 C34 1.3900 . ?
C9AA C47 1.3900 . ?
C47 C46 1.3900 . ?
C46 C29 1.3900 . ?
C29 C34 1.3900 . ?
F2 C28 1.310(8) . ?
F3 C3BA 1.253(12) . ?
F1AA C3BA 1.280(12) . ?
C3BA F9 1.269(12) . ?
F12 C28 1.302(8) . ?
F22 C28 1.308(8) . ?

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
Cu04 Au01 Ag02 61.66(5) . . ?
S0A Au01 Ag02 51.29(15) . . ?
S0A Au01 Cu04 107.10(14) . . ?
P0B Au01 Ag02 136.93(17) . . ?
P0B Au01 Cu04 78.20(16) . . ?
P0B Au01 S0A 170.2(3) . . ?
Au01 Ag02 Ag02 136.33(6) . 2_665 ?
Au01 Ag02 Ag02 162.90(6) . 3_565 ?
Ag02 Ag02 Ag02 60.0 3_565 2_665 ?
Cu04 Ag02 Au01 56.30(5) . . ?
Cu04 Ag02 Ag02 99.16(6) . 2_665 ?
Cu04 Ag02 Ag02 123.59(4) . 3_565 ?
S07 Ag02 Au01 117.37(10) 3_565 . ?
S07 Ag02 Au01 89.51(10) . . ?
S07 Ag02 Ag02 101.76(9) . 3_565 ?
S07 Ag02 Ag02 96.95(9) 3_565 2_665 ?
S07 Ag02 Ag02 53.19(10) . 2_665 ?
S07 Ag02 Ag02 47.15(10) 3_565 3_565 ?
S07 Ag02 Cu04 91.95(10) 3_565 . ?
S07 Ag02 Cu04 47.54(10) . . ?
S07 Ag02 S07 106.98(17) . 3_565 ?
S07 Ag02 Cl09 102.96(13) . . ?
Cl09 Ag02 Au01 138.17(13) . . ?
Cl09 Ag02 Ag02 51.94(10) . 3_565 ?
Cl09 Ag02 Ag02 51.94(10) . 2_665 ?
Cl09 Ag02 Cu04 150.47(10) . . ?
Cl09 Ag02 S07 97.14(13) . 3_565 ?
S0A Ag02 Au01 46.75(15) . . ?
S0A Ag02 Ag02 121.93(15) . 3_565 ?
S0A Ag02 Ag02 155.56(15) . 2_665 ?
S0A Ag02 Cu04 98.12(17) . . ?
S0A Ag02 S07 135.96(18) . . ?
S0A Ag02 S07 99.60(15) . 3_565 ?
S0A Ag02 Cl09 107.9(2) . . ?
Cl05 Cu03 Cu04 87.88(9) . . ?
Cl06 Cu03 Cu04 150.08(15) 2_665 . ?
Cl06 Cu03 Cl05 107.32(13) 2_665 . ?
Cl06 Cu03 S07 100.99(16) 2_665 . ?
S07 Cu03 Cu04 50.92(11) . . ?
S07 Cu03 Cl05 95.53(18) . . ?
P08 Cu03 Cu04 74.69(15) . . ?
P08 Cu03 Cl05 116.41(19) . . ?
P08 Cu03 Cl06 117.83(19) . 2_665 ?
P08 Cu03 S07 115.56(18) . . ?
Au01 Cu04 Ag02 62.04(6) . . ?
Cu03 Cu04 Au01 149.61(9) . . ?
Cu03 Cu04 Ag02 95.52(8) . . ?
Cl06 Cu04 Au01 90.86(14) . . ?
Cl06 Cu04 Ag02 93.46(14) . . ?
Cl06 Cu04 Cu03 111.93(14) . . ?
Cl06 Cu04 S07 132.29(17) . . ?
S07 Cu04 Au01 97.00(12) . . ?
S07 Cu04 Ag02 51.64(11) . . ?
S07 Cu04 Cu03 52.89(11) . . ?
N2 Cu04 Au01 93.8(4) . . ?
N2 Cu04 Ag02 139.7(4) . . ?
N2 Cu04 Cu03 91.6(4) . . ?
N2 Cu04 Cl06 120.3(4) . . ?
N2 Cu04 S07 106.1(4) . . ?
Cu03 Cl05 Cu03 118.18(7) 3_565 . ?
Cu03 Cl05 Cu03 118.18(7) . 2_665 ?
Cu03 Cl05 Cu03 118.18(7) 3_565 2_665 ?
Cu04 Cl06 Cu03 102.89(18) . 3_565 ?
Ag02 S07 Ag02 79.66(13) . 2_665 ?
Cu03 S07 Ag02 105.38(15) . 2_665 ?
Cu03 S07 Ag02 133.12(17) . . ?
Cu04 S07 Ag02 153.90(18) . 2_665 ?
Cu04 S07 Ag02 80.82(15) . . ?
Cu04 S07 Cu03 76.19(13) . . ?
C1 S07 Ag02 100.8(5) . 2_665 ?
C1 S07 Ag02 113.7(4) . . ?
C1 S07 Cu03 110.9(4) . . ?
C1 S07 Cu04 102.8(5) . . ?
C10 P08 Cu03 114.4(5) . . ?
C10 P08 C0AA 105.8(7) . . ?
C10 P08 C19 103.0(7) . . ?
C0AA P08 Cu03 116.8(5) . . ?
C0AA P08 C19 102.3(7) . . ?
C19 P08 Cu03 112.8(5) . . ?
Ag02 Cl09 Ag02 76.1(2) . 3_565 ?
Ag02 Cl09 Ag02 76.1(2) 2_665 3_565 ?
Ag02 Cl09 Ag02 76.1(2) . 2_665 ?
Au01 S0A Ag02 81.96(19) . . ?
C82 S0A Au01 112.1(5) . . ?
C82 S0A Ag02 106.7(5) . . ?
C5AA P0B Au01 116.2(5) . . ?
C5AA P0B C8AA 105.9(10) . . ?
C5AA P0B C9AA 110.5(10) . . ?
C8AA P0B Au01 111.9(8) . . ?
C8AA P0B C9AA 107.9(10) . . ?
C9AA P0B Au01 104.3(8) . . ?
C4 C82 S0A 120.1(9) . . ?
C4 C82 C16 120.0 . . ?
C16 C82 S0A 119.9(9) . . ?
C9 C4 C82 120.0 . . ?
C4 C9 C28 118.3(10) . . ?
C13 C9 C4 120.0 . . ?
C13 C9 C28 121.5(10) . . ?
C9 C13 C31 120.0 . . ?
C13 C31 C16 120.0 . . ?
C13 C31 C3BA 119.1(7) . . ?
C16 C31 C3BA 120.8(7) . . ?
C31 C16 C82 120.0 . . ?
C35 C10 P08 116.8(8) . . ?
C35 C10 C36 120.0 . . ?
C36 C10 P08 123.2(8) . . ?
C14 C35 C10 120.0 . . ?
C35 C14 C22 120.0 . . ?
C1AA C22 C14 120.0 . . ?
C22 C1AA C36 120.0 . . ?
C1AA C36 C10 120.0 . . ?
C30 C17 C0AA 120.0 . . ?
C55 C30 C17 120.0 . . ?
C24 C55 C30 120.0 . . ?
C55 C24 C23 120.0 . . ?
C0AA C23 C24 120.0 . . ?
C17 C0AA P08 115.2(8) . . ?
C23 C0AA P08 124.8(8) . . ?
C23 C0AA C17 120.0 . . ?
C1 C2AA C5 120.0 . . ?
C2AA C1 S07 122.1(7) . . ?
C2AA C1 C8 120.0 . . ?
C8 C1 S07 117.8(7) . . ?
C1 C8 C6 120.0 . . ?
C8 C6 C4AA 117.7(8) . . ?
C3AA C6 C8 120.0 . . ?
C3AA C6 C4AA 122.2(8) . . ?
C6 C3AA C5 120.0 . . ?
C2AA C5 C39 121.0(8) . . ?
C3AA C5 C2AA 120.0 . . ?
C3AA C5 C39 119.0(8) . . ?
F4 C4AA C6 106.5(10) . . ?
F4 C4AA F6 109.6(12) . . ?
F6 C4AA C6 107.4(11) . . ?
F32 C4AA C6 107.0(11) . . ?
F32 C4AA F4 114.2(12) . . ?
F32 C4AA F6 111.8(12) . . ?
C164 C5AA P0B 121.4(8) . . ?
C164 C5AA N2 120.0 . . ?
N2 C5AA P0B 117.4(8) . . ?
C5AA C164 C6AA 120.0 . . ?
C164 C6AA C7AA 120.0 . . ?
C19 C7AA C6AA 120.0 . . ?
C7AA C19 P08 128.3(8) . . ?
C7AA C19 N2 120.0 . . ?
N2 C19 P08 111.7(8) . . ?
C5AA N2 Cu04 118.8(7) . . ?
C19 N2 Cu04 119.6(7) . . ?
C19 N2 C5AA 120.0 . . ?
F1 C39 C5 108.1(10) . . ?
F1 C39 F5 111.4(12) . . ?
F1 C39 F0AA 113.9(12) . . ?
F5 C39 C5 107.6(10) . . ?
F0AA C39 C5 106.3(10) . . ?
F0AA C39 F5 109.1(12) . . ?
C8AA C44 C103 120.0 . . ?
C44 C8AA P0B 121.5(12) . . ?
C44 C8AA C0BA 120.0 . . ?
C0BA C8AA P0B 118.5(12) . . ?
C1BA C0BA C8AA 120.0 . . ?
C2BA C1BA C0BA 120.0 . . ?
C1BA C2BA C103 120.0 . . ?
C2BA C103 C44 120.0 . . ?
C9AA C149 C34 120.0 . . ?
C149 C9AA P0B 117.3(13) . . ?
C47 C9AA P0B 122.5(14) . . ?
C47 C9AA C149 120.0 . . ?
C9AA C47 C46 120.0 . . ?
C29 C46 C47 120.0 . . ?
C46 C29 C34 120.0 . . ?
C29 C34 C149 120.0 . . ?
F3 C3BA C31 107.9(10) . . ?
F3 C3BA F1AA 110.8(12) . . ?
F3 C3BA F9 112.6(12) . . ?
F1AA C3BA C31 106.9(10) . . ?
F9 C3BA C31 108.4(11) . . ?
F9 C3BA F1AA 110.0(12) . . ?
F2 C28 C9 110.0(10) . . ?
F12 C28 C9 110.7(10) . . ?
F12 C28 F2 107.6(10) . . ?
F12 C28 F22 110.5(11) . . ?
F22 C28 C9 109.3(10) . . ?
F22 C28 F2 108.6(11) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.026 0.080 -0.073 2859 800 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.556(18)
2 0.444(18)

