# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_wsx4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1539336'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H114 Au2 Cu6 F6 P2 S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H118 Au2 Cl12 Cu6 F6 P S'
_chemical_formula_weight         2673.52
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5650(5)
_cell_length_b                   15.6970(6)
_cell_length_c                   15.8108(6)
_cell_angle_alpha                111.329(2)
_cell_angle_beta                 98.629(2)
_cell_angle_gamma                114.913(2)
_cell_volume                     2654.64(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.65
_cell_measurement_theta_min      5.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.878
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.5721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1327
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.701
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11016
_diffrn_reflns_point_group_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         9.670
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.701
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6460
_reflns_number_total             7655
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.434
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.00027(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     1194
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      0.994
_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)+(0.1102P)²+34.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C011 \\sim C00V \\sim C01O \\sim C01V \\sim C01U \\sim C01C: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C00D \\sim C00G \\sim C00I \\sim C00J \\sim C00K \\sim C00L \\sim C00M \\sim
C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim C00S \\sim C00T \\sim
C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim
C011 \\sim C012 \\sim C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim
C019 \\sim C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim
C01G \\sim C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim
C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim C01U \\sim C01V: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00O(H00O), C012(H012), C015(H015), C017(H017), C01A(H01I),
 C01D(H01M), C01E(H01N), C01G(H01Q)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00J(H00C,H00D), C00N(H00E,H00F), C00Q(H00H,H00I), C00R(H00J,
 H00K), C00S(H00N,H00P), C00Y(H00Q,H00R), C014(H01A,H01B), C016(H01C,H01D),
 C018(H01E,H01F), C019(H01G,H01H), C01B(H01J,H01K), C01F(H01O,H01P), C01H(H01R,
 H01S), C01J(H01U,H01V), C01K(H01W,H01X), C01M(H01Y,H), C01N(H01Z,HA),
 C01R(H2AA,HB)
3.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C01C(H01L), C01I(H01T), C01O(H01), C01P(H0AA), C01U(H1AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.60579(4) 0.55959(3) 0.50975(3) 0.0170(2) Uani 1 1 d . . . . .
Cu02 Cu 0.49282(14) 0.33477(12) 0.37298(11) 0.0223(4) Uani 1 1 d . . . . .
Cu03 Cu 0.57488(15) 0.39331(12) 0.55857(11) 0.0243(4) Uani 1 1 d . . . . .
Cu04 Cu 0.58688(15) 0.56416(12) 0.68915(12) 0.0258(4) Uani 1 1 d . . . . .
P05 P 0.7996(2) 0.66626(19) 0.53042(19) 0.0192(5) Uani 1 1 d . . . . .
S06 S 0.6573(2) 0.35831(19) 0.4526(2) 0.0245(6) Uani 1 1 d . . . . .
S07 S 0.3309(2) 0.2624(2) 0.25304(19) 0.0258(6) Uani 1 1 d . . . . .
S08 S 0.5219(2) 0.4084(2) 0.6847(2) 0.0264(6) Uani 1 1 d . . . . .
Cl09 Cl 0.7080(3) 0.8263(3) 0.2915(3) 0.0526(9) Uani 1 1 d . . . . .
Cl0A Cl 0.7709(7) 0.6878(5) 0.1676(4) 0.107(2) Uani 1 1 d . . . . .
F00B F 0.9031(7) 0.5248(7) 0.1709(5) 0.049(2) Uani 1 1 d . . . . .
F00C F 1.1435(9) 0.6869(8) 0.8304(6) 0.067(3) Uani 1 1 d . . . . .
C00D C 0.6191(11) 0.3030(10) 0.7357(9) 0.033(2) Uani 1 1 d . U . . .
H00A H 0.539927 0.250805 0.727431 0.039 Uiso 1 1 calc R . . . .
H00B H 0.628615 0.280409 0.671848 0.039 Uiso 1 1 calc R . . . .
C00G C 0.7491(11) 0.5299(10) 0.3369(9) 0.033(2) Uani 1 1 d . U . . .
H00G H 0.674768 0.488267 0.338013 0.039 Uiso 1 1 calc R . . . .
F00H F 0.9245(11) 1.1081(7) 0.6233(11) 0.103(5) Uani 1 1 d . . . . .
C00I C 0.3522(11) 0.2091(10) 0.1361(8) 0.033(2) Uani 1 1 d . U . . .
C00J C 0.7392(11) 0.2336(9) 0.4814(9) 0.0303(19) Uani 1 1 d . U . . .
H00C H 0.733320 0.255899 0.546662 0.036 Uiso 1 1 calc R . . . .
H00D H 0.814756 0.288799 0.486776 0.036 Uiso 1 1 calc R . . . .
C00K C 0.6358(11) 0.4173(9) 0.7747(9) 0.0288(19) Uani 1 1 d . U . . .
C00L C 0.7329(11) 0.1248(9) 0.4443(9) 0.032(2) Uani 1 1 d . U . . .
H00L H 0.797193 0.130180 0.490370 0.039 Uiso 1 1 calc R . . . .
C00M C 0.9417(12) 0.6802(10) 0.4189(10) 0.037(2) Uani 1 1 d . U . . .
H00M H 1.000094 0.744041 0.475805 0.044 Uiso 1 1 calc R . . . .
C00N C 0.2658(12) 0.2075(10) 0.0596(8) 0.034(2) Uani 1 1 d . U . . .
H00E H 0.185305 0.163306 0.055076 0.041 Uiso 1 1 calc R . . . .
H00F H 0.282050 0.280934 0.079188 0.041 Uiso 1 1 calc R . . . .
C00O C 0.6401(11) 0.0821(9) 0.2726(9) 0.034(2) Uani 1 1 d . U . . .
H00O H 0.646314 0.060470 0.206761 0.041 Uiso 1 1 calc R . . . .
C00P C 0.8328(10) 0.6215(9) 0.4206(9) 0.0276(17) Uani 1 1 d . U . . .
C00Q C 0.5229(11) 0.1405(9) 0.4022(9) 0.031(2) Uani 1 1 d . U . . .
H00H H 0.458728 0.134727 0.356727 0.037 Uiso 1 1 calc R . . . .
H00I H 0.514848 0.162021 0.466713 0.037 Uiso 1 1 calc R . . . .
C00R C 0.4784(11) 0.2794(10) 0.1435(8) 0.034(2) Uani 1 1 d . U . . .
H00J H 0.495570 0.352731 0.160729 0.041 Uiso 1 1 calc R . . . .
H00K H 0.535057 0.283430 0.194467 0.041 Uiso 1 1 calc R . . . .
C00S C 0.7582(11) 0.4983(11) 0.7890(10) 0.036(2) Uani 1 1 d . U . . .
H00N H 0.768044 0.570140 0.813928 0.043 Uiso 1 1 calc R . . . .
H00P H 0.769700 0.479092 0.725845 0.043 Uiso 1 1 calc R . . . .
C00T C 0.9660(11) 0.6471(10) 0.3359(9) 0.036(2) Uani 1 1 d . U . . .
H00T H 1.041262 0.686171 0.335030 0.043 Uiso 1 1 calc R . . . .
C00U C 0.9554(12) 0.6097(10) 0.5962(10) 0.039(2) Uani 1 1 d . U . . .
H00U H 0.935050 0.564008 0.529295 0.046 Uiso 1 1 calc R . . . .
C00V C 0.7559(13) 0.8253(10) 0.5386(11) 0.045(3) Uani 1 1 d . U . . .
H00V H 0.677291 0.768063 0.505303 0.054 Uiso 1 1 calc R . . . .
C00W C 0.9369(12) 0.7383(11) 0.7197(10) 0.042(2) Uani 1 1 d . U . . .
H00W H 0.902986 0.780795 0.738681 0.050 Uiso 1 1 calc R . . . .
C00X C 0.6386(10) 0.2235(8) 0.4100(8) 0.0235(17) Uani 1 1 d . U . . .
C00Y C 0.6191(11) 0.4499(10) 0.8724(9) 0.034(2) Uani 1 1 d . U . . .
H00Q H 0.626798 0.520898 0.896476 0.041 Uiso 1 1 calc R . . . .
H00R H 0.540038 0.397683 0.864406 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.7699(11) 0.4970(10) 0.2522(9) 0.034(2) Uani 1 1 d . U . . .
H00Z H 0.710705 0.435349 0.194125 0.041 Uiso 1 1 calc R . . . .
C010 C 0.9067(11) 0.6729(9) 0.6219(9) 0.0315(19) Uani 1 1 d . U . . .
C011 C 0.8412(11) 0.8043(9) 0.5644(10) 0.035(2) Uani 1 1 d . U . . .
C012 C 0.5151(11) 0.0318(9) 0.3651(9) 0.033(2) Uani 1 1 d . U . . .
H012 H 0.439116 -0.022829 0.361169 0.039 Uiso 1 1 calc R . . . .
C014 C 0.5241(12) -0.0021(10) 0.2649(10) 0.037(2) Uani 1 1 d . U . . .
H01A H 0.459281 -0.009336 0.218888 0.045 Uiso 1 1 calc R . . . .
H01B H 0.518962 -0.072134 0.240452 0.045 Uiso 1 1 calc R . . . .
C015 C 0.4871(13) 0.2272(11) 0.0434(9) 0.042(2) Uani 1 1 d . U . . .
H015 H 0.567896 0.270814 0.046579 0.050 Uiso 1 1 calc R . . . .
C016 C 0.6934(12) 0.3420(11) 0.9096(10) 0.039(2) Uani 1 1 d . U . . .
H01C H 0.613977 0.290360 0.901305 0.047 Uiso 1 1 calc R . . . .
H01D H 0.750139 0.343099 0.958019 0.047 Uiso 1 1 calc R . . . .
C017 C 0.3343(13) 0.0490(11) 0.0065(9) 0.044(2) Uani 1 1 d . U . . .
H017 H 0.314138 -0.026234 -0.013410 0.052 Uiso 1 1 calc R . . . .
C018 C 0.6459(11) 0.1888(9) 0.3089(9) 0.0284(19) Uani 1 1 d . U . . .
H01E H 0.580545 0.181783 0.263597 0.034 Uiso 1 1 calc R . . . .
H01F H 0.719739 0.243272 0.311304 0.034 Uiso 1 1 calc R . . . .
C019 C 0.3247(12) 0.0973(10) 0.1078(9) 0.038(2) Uani 1 1 d . U . . .
H01G H 0.244985 0.053476 0.104877 0.046 Uiso 1 1 calc R . . . .
H01H H 0.380119 0.097758 0.156757 0.046 Uiso 1 1 calc R . . . .
C01A C 0.7099(12) 0.4538(11) 0.9455(10) 0.039(2) Uani 1 1 d . U . . .
H01I H 0.698346 0.475968 1.009233 0.047 Uiso 1 1 calc R . . . .
C01B C 0.4606(13) 0.1152(12) 0.0163(10) 0.048(3) Uani 1 1 d . U . . .
H01J H 0.513870 0.116031 0.067205 0.058 Uiso 1 1 calc R . . . .
H01K H 0.471001 0.083879 -0.046029 0.058 Uiso 1 1 calc R . . . .
C01C C 0.9565(13) 0.8897(11) 0.6188(12) 0.050(2) Uani 1 1 d . U . . .
H01L H 1.014644 0.877411 0.643615 0.060 Uiso 1 1 calc R . . . .
C01D C 0.8491(12) 0.5000(11) 0.8614(9) 0.038(2) Uani 1 1 d . U . . .
H01M H 0.929601 0.552901 0.871041 0.045 Uiso 1 1 calc R . . . .
C01E C 0.7122(11) 0.3075(10) 0.8109(9) 0.035(2) Uani 1 1 d . U . . .
H01N H 0.703377 0.235421 0.787464 0.042 Uiso 1 1 calc R . . . .
C01F C 0.7434(12) 0.0939(10) 0.3436(9) 0.036(2) Uani 1 1 d . U . . .
H01O H 0.742184 0.025603 0.318814 0.043 Uiso 1 1 calc R . . . .
H01P H 0.818080 0.149627 0.348293 0.043 Uiso 1 1 calc R . . . .
C01G C 0.2775(12) 0.1612(12) -0.0395(9) 0.044(2) Uani 1 1 d . U . . .
H01Q H 0.221740 0.160182 -0.089543 0.053 Uiso 1 1 calc R . . . .
C01H C 0.2513(13) 0.0490(12) -0.0675(10) 0.049(3) Uani 1 1 d . U . . .
H01R H 0.170559 0.004373 -0.072913 0.059 Uiso 1 1 calc R . . . .
H01S H 0.257557 0.017670 -0.131833 0.059 Uiso 1 1 calc R . . . .
C01I C 1.0335(12) 0.6119(10) 0.6662(10) 0.040(2) Uani 1 1 d . U . . .
H01T H 1.066074 0.568012 0.648592 0.049 Uiso 1 1 calc R . . . .
C01J C 0.4004(13) 0.2249(12) -0.0341(9) 0.046(2) Uani 1 1 d . U . . .
H01U H 0.420178 0.298794 -0.017329 0.056 Uiso 1 1 calc R . . . .
H01V H 0.406305 0.192453 -0.098329 0.056 Uiso 1 1 calc R . . . .
C01K C 0.6151(11) 0.0426(10) 0.4359(10) 0.036(2) Uani 1 1 d . U . . .
H01W H 0.608237 0.064126 0.500842 0.043 Uiso 1 1 calc R . . . .
H01X H 0.609552 -0.027477 0.413311 0.043 Uiso 1 1 calc R . . . .
C01L C 0.8793(11) 0.5565(10) 0.2545(9) 0.031(2) Uani 1 1 d . U . . .
C01M C 0.8271(12) 0.5312(11) 0.9592(10) 0.043(2) Uani 1 1 d . U . . .
H01Y H 0.884998 0.533996 1.008103 0.052 Uiso 1 1 calc R . . . .
H H 0.836929 0.603089 0.983980 0.052 Uiso 1 1 calc R . . . .
C01N C 0.8330(12) 0.3879(11) 0.8264(10) 0.040(2) Uani 1 1 d . U . . .
H01Z H 0.847563 0.366046 0.764661 0.048 Uiso 1 1 calc R . . . .
HA H 0.890341 0.390315 0.875317 0.048 Uiso 1 1 calc R . . . .
C01O C 0.7809(13) 0.9250(10) 0.5592(11) 0.048(3) Uani 1 1 d . U . . .
H01 H 0.720156 0.938308 0.544018 0.058 Uiso 1 1 calc R . . . .
C01P C 1.0169(13) 0.7429(12) 0.7912(11) 0.047(3) Uani 1 1 d . U . . .
H0AA H 1.038605 0.789076 0.858178 0.056 Uiso 1 1 calc R . . . .
C01Q C 1.0617(13) 0.6811(11) 0.7628(10) 0.043(3) Uani 1 1 d . U . . .
C01R C 0.7415(13) 0.7264(11) 0.2733(10) 0.043(3) Uani 1 1 d . U . . .
H2AA H 0.810139 0.753115 0.329369 0.051 Uiso 1 1 calc R . . . .
HB H 0.675165 0.663707 0.269779 0.051 Uiso 1 1 calc R . . . .
C01U C 0.9854(15) 0.9920(12) 0.6361(14) 0.064(3) Uani 1 1 d . U . . .
H1AA H 1.063375 1.050474 0.669483 0.076 Uiso 1 1 calc R . . . .
C01V C 0.8924(14) 1.0053(11) 0.6014(12) 0.051(3) Uani 1 1 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 Au01 2.5737(8) 2_666 ?
Au01 Cu02 2.8942(15) . ?
Au01 Cu02 2.8902(15) 2_666 ?
Au01 Cu03 2.8678(17) . ?
Au01 Cu03 3.0055(17) 2_666 ?
Au01 Cu04 3.0507(18) 2_666 ?
Au01 Cu04 2.8639(17) . ?
Au01 P05 2.336(3) . ?
Cu02 Au01 2.8902(15) 2_666 ?
Cu02 Cu03 2.625(2) . ?
Cu02 Cu04 2.629(2) 2_666 ?
Cu02 S06 2.197(3) . ?
Cu02 S07 2.189(3) . ?
Cu03 Au01 3.0054(17) 2_666 ?
Cu03 Cu04 2.643(2) . ?
Cu03 S06 2.184(3) . ?
Cu03 S08 2.186(3) . ?
Cu04 Au01 3.0507(18) 2_666 ?
Cu04 Cu02 2.629(2) 2_666 ?
Cu04 S07 2.195(3) 2_666 ?
Cu04 S08 2.192(3) . ?
P05 C00P 1.824(12) . ?
P05 C010 1.829(13) . ?
P05 C011 1.826(12) . ?
S06 C00X 1.859(10) . ?
S07 Cu04 2.195(3) 2_666 ?
S07 C00I 1.855(12) . ?
S08 C00K 1.856(12) . ?
Cl09 C01R 1.751(15) . ?
Cl0A C01R 1.728(15) . ?
F00B C01L 1.372(14) . ?
F00C C01Q 1.368(17) . ?
C00D C00K 1.568(17) . ?
C00D C01E 1.557(17) . ?
C00G C00P 1.377(17) . ?
C00G C00Z 1.369(17) . ?
F00H C01V 1.367(16) . ?
C00I C00N 1.537(18) . ?
C00I C00R 1.554(19) . ?
C00I C019 1.499(19) . ?
C00J C00L 1.551(15) . ?
C00J C00X 1.544(17) . ?
C00K C00S 1.524(18) . ?
C00K C00Y 1.526(17) . ?
C00L C01F 1.534(18) . ?
C00L C01K 1.520(19) . ?
C00M C00P 1.383(18) . ?
C00M C00T 1.371(17) . ?
C00N C01G 1.533(16) . ?
C00O C014 1.521(19) . ?
C00O C018 1.522(15) . ?
C00O C01F 1.553(19) . ?
C00Q C00X 1.510(17) . ?
C00Q C012 1.539(15) . ?
C00R C015 1.544(16) . ?
C00S C01D 1.536(19) . ?
C00T C01L 1.367(17) . ?
C00U C010 1.387(18) . ?
C00U C01I 1.39(2) . ?
C00V C011 1.38(2) . ?
C00V C01O 1.35(2) . ?
C00W C010 1.382(18) . ?
C00W C01P 1.40(2) . ?
C00X C018 1.524(16) . ?
C00Y C01A 1.52(2) . ?
C00Z C01L 1.366(18) . ?
C011 C01C 1.405(19) . ?
C012 C014 1.518(18) . ?
C012 C01K 1.528(19) . ?
C015 C01B 1.51(2) . ?
C015 C01J 1.54(2) . ?
C016 C01A 1.54(2) . ?
C016 C01E 1.554(18) . ?
C017 C019 1.555(17) . ?
C017 C01B 1.53(2) . ?
C017 C01H 1.50(2) . ?
C01A C01M 1.46(2) . ?
C01C C01U 1.39(2) . ?
C01D C01M 1.559(19) . ?
C01D C01N 1.54(2) . ?
C01E C01N 1.500(19) . ?
C01G C01H 1.51(2) . ?
C01G C01J 1.51(2) . ?
C01I C01Q 1.388(19) . ?
C01O C01V 1.34(2) . ?
C01P C01Q 1.33(2) . ?
C01U C01V 1.43(3) . ?

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
Au01 Au01 Cu02 63.50(3) 2_666 . ?
Au01 Au01 Cu02 63.66(3) 2_666 2_666 ?
Au01 Au01 Cu03 61.29(3) 2_666 2_666 ?
Au01 Au01 Cu03 66.80(4) 2_666 . ?
Au01 Au01 Cu04 60.52(3) 2_666 2_666 ?
Au01 Au01 Cu04 68.01(4) 2_666 . ?
Cu02 Au01 Cu02 127.16(3) 2_666 . ?
Cu02 Au01 Cu03 100.14(4) . 2_666 ?
Cu02 Au01 Cu03 52.83(4) 2_666 2_666 ?
Cu02 Au01 Cu04 52.41(4) . 2_666 ?
Cu02 Au01 Cu04 99.94(4) 2_666 2_666 ?
Cu03 Au01 Cu02 54.20(4) . . ?
Cu03 Au01 Cu02 103.59(4) . 2_666 ?
Cu03 Au01 Cu03 128.09(3) . 2_666 ?
Cu03 Au01 Cu04 51.74(4) 2_666 2_666 ?
Cu03 Au01 Cu04 101.96(5) . 2_666 ?
Cu04 Au01 Cu02 104.41(4) . . ?
Cu04 Au01 Cu02 54.37(4) . 2_666 ?
Cu04 Au01 Cu03 103.17(4) . 2_666 ?
Cu04 Au01 Cu03 54.91(4) . . ?
Cu04 Au01 Cu04 128.53(3) . 2_666 ?
P05 Au01 Au01 178.39(7) . 2_666 ?
P05 Au01 Cu02 116.25(7) . . ?
P05 Au01 Cu02 116.56(7) . 2_666 ?
P05 Au01 Cu03 120.21(7) . 2_666 ?
P05 Au01 Cu03 111.70(7) . . ?
P05 Au01 Cu04 110.73(8) . . ?
P05 Au01 Cu04 120.73(7) . 2_666 ?
Au01 Cu02 Au01 52.84(3) 2_666 . ?
Cu03 Cu02 Au01 65.84(5) . 2_666 ?
Cu03 Cu02 Au01 62.39(5) . . ?
Cu03 Cu02 Cu04 122.21(7) . 2_666 ?
Cu04 Cu02 Au01 66.86(5) 2_666 . ?
Cu04 Cu02 Au01 62.31(5) 2_666 2_666 ?
S06 Cu02 Au01 115.82(9) . 2_666 ?
S06 Cu02 Au01 81.22(8) . . ?
S06 Cu02 Cu03 52.96(9) . . ?
S06 Cu02 Cu04 140.37(10) . 2_666 ?
S07 Cu02 Au01 84.82(8) . 2_666 ?
S07 Cu02 Au01 118.29(9) . . ?
S07 Cu02 Cu03 142.21(10) . . ?
S07 Cu02 Cu04 53.27(9) . 2_666 ?
S07 Cu02 S06 158.49(12) . . ?
Au01 Cu03 Au01 51.91(3) . 2_666 ?
Cu02 Cu03 Au01 63.41(5) . . ?
Cu02 Cu03 Au01 61.33(5) . 2_666 ?
Cu02 Cu03 Cu04 119.48(8) . . ?
Cu04 Cu03 Au01 62.47(5) . . ?
Cu04 Cu03 Au01 65.01(5) . 2_666 ?
S06 Cu03 Au01 111.95(10) . 2_666 ?
S06 Cu03 Au01 82.05(8) . . ?
S06 Cu03 Cu02 53.41(9) . . ?
S06 Cu03 Cu04 137.20(10) . . ?
S06 Cu03 S08 161.39(13) . . ?
S08 Cu03 Au01 113.61(9) . . ?
S08 Cu03 Au01 86.31(9) . 2_666 ?
S08 Cu03 Cu02 141.65(11) . . ?
S08 Cu03 Cu04 52.96(8) . . ?
Au01 Cu04 Au01 51.47(3) . 2_666 ?
Cu02 Cu04 Au01 60.74(5) 2_666 2_666 ?
Cu02 Cu04 Au01 63.33(5) 2_666 . ?
Cu02 Cu04 Cu03 118.26(8) 2_666 . ?
Cu03 Cu04 Au01 62.62(5) . . ?
Cu03 Cu04 Au01 63.25(5) . 2_666 ?
S07 Cu04 Au01 112.13(10) 2_666 2_666 ?
S07 Cu04 Au01 85.35(9) 2_666 . ?
S07 Cu04 Cu02 53.04(9) 2_666 2_666 ?
S07 Cu04 Cu03 142.80(11) 2_666 . ?
S08 Cu04 Au01 85.10(9) . 2_666 ?
S08 Cu04 Au01 113.59(9) . . ?
S08 Cu04 Cu02 139.13(11) . 2_666 ?
S08 Cu04 Cu03 52.78(8) . . ?
S08 Cu04 S07 160.36(13) . 2_666 ?
C00P P05 Au01 113.6(4) . . ?
C00P P05 C010 104.0(5) . . ?
C00P P05 C011 104.4(6) . . ?
C010 P05 Au01 114.8(4) . . ?
C011 P05 Au01 113.0(4) . . ?
C011 P05 C010 106.1(6) . . ?
Cu03 S06 Cu02 73.63(10) . . ?
C00X S06 Cu02 106.6(4) . . ?
C00X S06 Cu03 112.8(4) . . ?
Cu02 S07 Cu04 73.70(10) . 2_666 ?
C00I S07 Cu02 109.0(4) . . ?
C00I S07 Cu04 107.2(4) . 2_666 ?
Cu03 S08 Cu04 74.27(10) . . ?
C00K S08 Cu03 105.9(4) . . ?
C00K S08 Cu04 108.8(4) . . ?
C01E C00D C00K 108.2(10) . . ?
C00Z C00G C00P 121.9(12) . . ?
C00N C00I S07 107.4(8) . . ?
C00N C00I C00R 109.5(11) . . ?
C00R C00I S07 111.8(8) . . ?
C019 C00I S07 108.2(9) . . ?
C019 C00I C00N 109.5(10) . . ?
C019 C00I C00R 110.4(11) . . ?
C00X C00J C00L 109.7(9) . . ?
C00D C00K S08 107.1(8) . . ?
C00S C00K S08 112.1(8) . . ?
C00S C00K C00D 110.3(10) . . ?
C00S C00K C00Y 108.7(10) . . ?
C00Y C00K S08 109.5(8) . . ?
C00Y C00K C00D 109.2(10) . . ?
C01F C00L C00J 108.0(10) . . ?
C01K C00L C00J 107.8(10) . . ?
C01K C00L C01F 109.8(10) . . ?
C00T C00M C00P 120.6(12) . . ?
C01G C00N C00I 109.6(10) . . ?
C014 C00O C018 109.3(10) . . ?
C014 C00O C01F 111.0(11) . . ?
C018 C00O C01F 109.5(10) . . ?
C00G C00P P05 120.7(9) . . ?
C00G C00P C00M 118.7(11) . . ?
C00M C00P P05 120.7(9) . . ?
C00X C00Q C012 109.6(10) . . ?
C015 C00R C00I 107.5(10) . . ?
C00K C00S C01D 110.1(11) . . ?
C01L C00T C00M 118.4(12) . . ?
C010 C00U C01I 121.4(13) . . ?
C01O C00V C011 121.8(14) . . ?
C010 C00W C01P 121.1(13) . . ?
C00J C00X S06 107.8(7) . . ?
C00Q C00X S06 113.6(7) . . ?
C00Q C00X C00J 110.1(10) . . ?
C00Q C00X C018 108.0(9) . . ?
C018 C00X S06 106.8(7) . . ?
C018 C00X C00J 110.5(9) . . ?
C01A C00Y C00K 109.7(10) . . ?
C01L C00Z C00G 117.4(12) . . ?
C00U C010 P05 121.5(10) . . ?
C00W C010 P05 120.1(10) . . ?
C00W C010 C00U 118.3(12) . . ?
C00V C011 P05 118.7(10) . . ?
C00V C011 C01C 119.1(12) . . ?
C01C C011 P05 122.1(11) . . ?
C014 C012 C00Q 109.5(10) . . ?
C014 C012 C01K 109.8(10) . . ?
C01K C012 C00Q 108.9(10) . . ?
C012 C014 C00O 108.6(10) . . ?
C01B C015 C00R 110.7(12) . . ?
C01B C015 C01J 110.0(11) . . ?
C01J C015 C00R 109.2(11) . . ?
C01A C016 C01E 109.0(11) . . ?
C01B C017 C019 108.0(10) . . ?
C01H C017 C019 110.1(11) . . ?
C01H C017 C01B 111.7(14) . . ?
C00O C018 C00X 109.5(10) . . ?
C00I C019 C017 108.7(12) . . ?
C00Y C01A C016 109.3(11) . . ?
C01M C01A C00Y 110.7(12) . . ?
C01M C01A C016 110.6(12) . . ?
C015 C01B C017 107.7(12) . . ?
C01U C01C C011 119.8(16) . . ?
C00S C01D C01M 107.3(11) . . ?
C00S C01D C01N 110.8(11) . . ?
C01N C01D C01M 107.3(11) . . ?
C016 C01E C00D 108.4(10) . . ?
C01N C01E C00D 111.1(11) . . ?
C01N C01E C016 108.2(11) . . ?
C00L C01F C00O 109.2(10) . . ?
C01H C01G C00N 108.5(13) . . ?
C01H C01G C01J 107.2(13) . . ?
C01J C01G C00N 111.0(11) . . ?
C017 C01H C01G 110.8(11) . . ?
C01Q C01I C00U 117.2(13) . . ?
C01G C01J C015 110.4(13) . . ?
C00L C01K C012 111.6(11) . . ?
C00T C01L F00B 118.3(11) . . ?
C00Z C01L F00B 118.7(11) . . ?
C00Z C01L C00T 123.0(11) . . ?
C01A C01M C01D 110.6(11) . . ?
C01E C01N C01D 111.0(11) . . ?
C01V C01O C00V 119.4(15) . . ?
C01Q C01P C00W 118.4(13) . . ?
F00C C01Q C01I 116.5(13) . . ?
C01P C01Q F00C 119.9(13) . . ?
C01P C01Q C01I 123.6(14) . . ?
Cl0A C01R Cl09 111.4(9) . . ?
C01C C01U C01V 116.9(14) . . ?
F00H C01V C01U 114.7(14) . . ?
C01O C01V F00H 122.7(15) . . ?
C01O C01V C01U 122.3(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 0.000 344.1 0.0 ?
2 0.500 0.500 0.000 23.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wsx5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1539376'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_sum            'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_weight         2303.39
_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'
Cu Cu -1.9646 0.5888 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   20.9938(7)
_cell_length_b                   20.9938(7)
_cell_length_c                   18.1449(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6925.8(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.222
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.6687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3462
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13540
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        66.977
_diffrn_reflns_theta_max         66.977
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2232
_reflns_number_total             2592
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      0.874
_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)+(0.1054P)²+249.7829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C8 \\sim C10 \\sim C14 \\sim C3 \\sim C1 \\sim C2 \\sim C0AA
\\sim C2AA \\sim C1AA \\sim C7 \\sim C6AA \\sim C5AA \\sim C3AA \\sim C4AA:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1AA(H1AA), C6AA(H6AA), C5AA(H5AA)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C0AA(H0AA,H0AB), C2AA(H2AA,H2AB), C7(H7A,H7B), C3AA(H3AA,H3AB),
 C4AA(H4AA,H4AB)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C14(H14), C3(H3)
;
_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
Au00 Au 0.333333 0.666667 0.59550(3) 0.0199(2) Uani 1 3 d S T P . .
Cu02 Cu 0.46738(7) 0.70067(7) 0.66644(7) 0.0262(3) Uani 1 1 d . . . . .
P04 P 0.333333 0.666667 0.46734(18) 0.0213(7) Uani 1 3 d S T P . .
S1 S 0.54195(11) 0.81628(11) 0.69929(11) 0.0271(5) Uani 1 1 d . . . . .
C4 C 0.4164(5) 0.6757(6) 0.4259(5) 0.0349(17) Uani 1 1 d . U . . .
C6 C 0.5044(6) 0.6355(7) 0.4202(6) 0.0458(19) Uani 1 1 d . U . . .
H6 H 0.524002 0.607031 0.440021 0.055 Uiso 1 1 calc R . . . .
C8 C 0.4442(6) 0.6332(6) 0.4526(5) 0.0404(18) Uani 1 1 d . U . . .
H8 H 0.421562 0.602011 0.493759 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5363(6) 0.6787(7) 0.3593(6) 0.048(2) Uani 1 1 d . U . . .
H10 H 0.576513 0.678292 0.335775 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5102(7) 0.7224(7) 0.3324(7) 0.054(2) Uani 1 1 d . U . . .
H14 H 0.533230 0.753654 0.291264 0.065 Uiso 1 1 calc R . . . .
C3 C 0.4503(6) 0.7204(7) 0.3656(6) 0.046(2) Uani 1 1 d . U . . .
H3 H 0.431824 0.750288 0.346863 0.056 Uiso 1 1 calc R . . . .
C1 C 0.6041(6) 0.8586(6) 0.6195(6) 0.0426(17) Uani 1 1 d . U . . .
C2 C 0.6474(7) 0.9408(6) 0.6306(7) 0.054(2) Uani 1 1 d . U . . .
H2A H 0.612998 0.960107 0.634079 0.065 Uiso 1 1 calc R . . . .
H2B H 0.674963 0.951989 0.677572 0.065 Uiso 1 1 calc R . . . .
C0AA C 0.5597(7) 0.8455(7) 0.5473(6) 0.053(2) Uani 1 1 d . U . . .
H0AA H 0.529449 0.792124 0.537522 0.064 Uiso 1 1 calc R . . . .
H0AB H 0.526433 0.865970 0.552131 0.064 Uiso 1 1 calc R . . . .
C2AA C 0.6532(7) 0.8264(7) 0.6098(7) 0.0526(19) Uani 1 1 d . U . . .
H2AA H 0.622722 0.772823 0.600886 0.063 Uiso 1 1 calc R . . . .
H2AB H 0.681656 0.833513 0.655654 0.063 Uiso 1 1 calc R . . . .
C1AA C 0.6140(7) 0.8836(7) 0.4829(7) 0.058(2) Uani 1 1 d . U . . .
H1AA H 0.585851 0.875698 0.436087 0.070 Uiso 1 1 calc R . . . .
C7 C 0.6613(7) 0.8499(7) 0.4764(7) 0.059(2) Uani 1 1 d . U . . .
H7A H 0.629719 0.796178 0.469001 0.071 Uiso 1 1 calc R . . . .
H7B H 0.693290 0.870268 0.432568 0.071 Uiso 1 1 calc R . . . .
C6AA C 0.7011(7) 0.9790(7) 0.5673(7) 0.057(2) Uani 1 1 d . U . . .
H6AA H 0.730666 1.033062 0.576762 0.068 Uiso 1 1 calc R . . . .
C5AA C 0.7082(7) 0.8634(7) 0.5432(7) 0.056(2) Uani 1 1 d . U . . .
H5AA H 0.741440 0.842392 0.537129 0.068 Uiso 1 1 calc R . . . .
C3AA C 0.6609(7) 0.9652(7) 0.4975(7) 0.059(2) Uani 1 1 d . U . . .
H3AA H 0.696349 0.988582 0.456610 0.071 Uiso 1 1 calc R . . . .
H3AB H 0.629144 0.987579 0.499497 0.071 Uiso 1 1 calc R . . . .
C4AA C 0.7522(7) 0.9465(7) 0.5617(8) 0.062(2) Uani 1 1 d . U . . .
H4AA H 0.778341 0.953698 0.609090 0.075 Uiso 1 1 calc R . . . .
H4AB H 0.789465 0.972771 0.522904 0.075 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au00 Au00 2.5828(10) 13_566 ?
Au00 Cu02 2.8459(12) 13_566 ?
Au00 Cu02 2.8420(12) . ?
Au00 Cu02 2.8420(12) 2_665 ?
Au00 Cu02 2.8459(12) 15_556 ?
Au00 Cu02 2.8420(12) 3_565 ?
Au00 Cu02 2.8458(12) 14_456 ?
Au00 P04 2.325(3) . ?
Cu02 Au00 2.8458(12) 13_566 ?
Cu02 Cu02 2.5338(12) 14_456 ?
Cu02 Cu02 2.5339(12) 15_556 ?
Cu02 S1 2.213(2) . ?
Cu02 S1 2.214(2) 14_456 ?
P04 C4 1.820(9) . ?
P04 C4 1.820(9) 3_565 ?
P04 C4 1.820(9) 2_665 ?
S1 Cu02 2.214(2) 15_556 ?
S1 C1 1.852(10) . ?
C4 C8 1.374(14) . ?
C4 C3 1.385(14) . ?
C6 C8 1.372(15) . ?
C6 C10 1.373(15) . ?
C10 C14 1.373(17) . ?
C14 C3 1.377(15) . ?
C1 C2 1.509(16) . ?
C1 C0AA 1.551(17) . ?
C1 C2AA 1.500(15) . ?
C2 C6AA 1.528(15) . ?
C0AA C1AA 1.547(15) . ?
C2AA C5AA 1.582(15) . ?
C1AA C7 1.485(18) . ?
C1AA C3AA 1.511(18) . ?
C7 C5AA 1.497(19) . ?
C6AA C3AA 1.468(18) . ?
C6AA C4AA 1.534(19) . ?
C5AA C4AA 1.550(18) . ?

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
Au00 Au00 Cu02 63.07(3) 13_566 2_665 ?
Au00 Au00 Cu02 62.92(3) 13_566 15_556 ?
Au00 Au00 Cu02 62.92(3) 13_566 13_566 ?
Au00 Au00 Cu02 63.07(3) 13_566 3_565 ?
Au00 Au00 Cu02 63.07(3) 13_566 . ?
Au00 Au00 Cu02 62.92(3) 13_566 14_456 ?
Cu02 Au00 Cu02 101.09(3) 2_665 3_565 ?
Cu02 Au00 Cu02 101.09(3) 3_565 . ?
Cu02 Au00 Cu02 125.99(3) 3_565 15_556 ?
Cu02 Au00 Cu02 100.90(3) 13_566 15_556 ?
Cu02 Au00 Cu02 52.906(7) 2_665 15_556 ?
Cu02 Au00 Cu02 125.99(3) 2_665 14_456 ?
Cu02 Au00 Cu02 52.909(7) . 15_556 ?
Cu02 Au00 Cu02 52.908(7) . 14_456 ?
Cu02 Au00 Cu02 101.09(3) 2_665 . ?
Cu02 Au00 Cu02 52.907(7) 2_665 13_566 ?
Cu02 Au00 Cu02 52.907(7) 3_565 14_456 ?
Cu02 Au00 Cu02 100.90(3) 15_556 14_456 ?
Cu02 Au00 Cu02 100.90(3) 13_566 14_456 ?
Cu02 Au00 Cu02 125.99(3) . 13_566 ?
Cu02 Au00 Cu02 52.909(7) 3_565 13_566 ?
P04 Au00 Au00 180.0 . 13_566 ?
P04 Au00 Cu02 117.08(3) . 13_566 ?
P04 Au00 Cu02 116.93(3) . 2_665 ?
P04 Au00 Cu02 116.93(3) . . ?
P04 Au00 Cu02 117.08(3) . 14_456 ?
P04 Au00 Cu02 116.93(3) . 3_565 ?
P04 Au00 Cu02 117.08(3) . 15_556 ?
Au00 Cu02 Au00 54.01(3) . 13_566 ?
Cu02 Cu02 Au00 63.47(2) 15_556 13_566 ?
Cu02 Cu02 Au00 63.62(2) 14_456 . ?
Cu02 Cu02 Au00 63.62(2) 15_556 . ?
Cu02 Cu02 Au00 63.47(2) 14_456 13_566 ?
Cu02 Cu02 Cu02 119.996(1) 14_456 15_556 ?
S1 Cu02 Au00 102.85(7) 14_456 . ?
S1 Cu02 Au00 117.59(7) 14_456 13_566 ?
S1 Cu02 Au00 117.79(7) . . ?
S1 Cu02 Au00 102.77(7) . 13_566 ?
S1 Cu02 Cu02 163.49(9) 14_456 15_556 ?
S1 Cu02 Cu02 55.11(7) . 15_556 ?
S1 Cu02 Cu02 162.98(10) . 14_456 ?
S1 Cu02 Cu02 55.07(7) 14_456 14_456 ?
S1 Cu02 S1 134.69(9) . 14_456 ?
C4 P04 Au00 114.4(3) 3_565 . ?
C4 P04 Au00 114.4(3) 2_665 . ?
C4 P04 Au00 114.4(3) . . ?
C4 P04 C4 104.2(4) 2_665 3_565 ?
C4 P04 C4 104.2(4) 2_665 . ?
C4 P04 C4 104.2(4) 3_565 . ?
Cu02 S1 Cu02 69.82(8) . 15_556 ?
C1 S1 Cu02 105.0(4) . . ?
C1 S1 Cu02 106.9(4) . 15_556 ?
C8 C4 P04 118.9(7) . . ?
C8 C4 C3 118.5(9) . . ?
C3 C4 P04 122.5(8) . . ?
C10 C6 C8 120.3(10) . . ?
C4 C8 C6 120.6(10) . . ?
C6 C10 C14 120.2(10) . . ?
C10 C14 C3 119.1(11) . . ?
C14 C3 C4 121.2(10) . . ?
C2 C1 S1 108.7(7) . . ?
C2 C1 C0AA 106.2(9) . . ?
C0AA C1 S1 111.0(7) . . ?
C2AA C1 S1 110.7(7) . . ?
C2AA C1 C2 112.1(10) . . ?
C2AA C1 C0AA 108.0(10) . . ?
C6AA C2 C1 111.3(10) . . ?
C1AA C0AA C1 108.9(10) . . ?
C1 C2AA C5AA 111.4(10) . . ?
C7 C1AA C0AA 108.0(11) . . ?
C7 C1AA C3AA 110.1(11) . . ?
C3AA C1AA C0AA 110.3(10) . . ?
C5AA C7 C1AA 112.3(11) . . ?
C2 C6AA C4AA 108.3(11) . . ?
C3AA C6AA C2 110.1(11) . . ?
C3AA C6AA C4AA 108.5(11) . . ?
C7 C5AA C2AA 106.0(10) . . ?
C7 C5AA C4AA 110.8(11) . . ?
C4AA C5AA C2AA 105.4(10) . . ?
C6AA C3AA C1AA 111.0(11) . . ?
C6AA C4AA C5AA 111.0(11) . . ?

_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 0.500 135.5 41.1 ?
2 0.000 0.500 0.500 26.9 0.0 ?
3 0.167 0.833 0.833 26.9 0.0 ?
4 0.167 0.333 0.833 26.9 0.0 ?
5 0.333 0.667 0.167 135.5 41.1 ?
6 0.333 0.167 0.167 26.9 0.0 ?
7 0.500 0.500 0.500 26.9 0.0 ?
8 0.500 0.000 0.500 26.9 0.0 ?
9 0.667 0.333 0.833 135.5 41.1 ?
10 0.667 0.833 0.833 26.9 0.0 ?
11 0.833 0.167 0.167 26.9 0.0 ?
12 0.833 0.667 0.167 26.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
