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

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

data_n17097_sq
_database_code_depnum_ccdc_archive 'CCDC 1853267'
loop_
_audit_author_name
_audit_author_address
'John Corrigan'
;The University of Western Ontario
Canada
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H240 Au6 Cu10 N12 O3 S8'
_chemical_formula_weight         4621.44
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cu Cu -1.9646 0.5888 '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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   28.6657(8)
_cell_length_b                   28.6657(8)
_cell_length_c                   52.375(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     37271(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      64.27
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             13704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    8.285
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118487
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         65.616
_diffrn_reflns_theta_full        65.616
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7124
_reflns_number_gt                5050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+208.0115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7124
_refine_ls_number_parameters     327
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50347(2) 0.14614(2) 0.52961(2) 0.05268(11) Uani 1 1 d . . . . .
Cu1 Cu 0.53082(4) 0.19748(4) 0.583333 0.0516(3) Uani 1 2 d S T P . .
Cu2 Cu 0.61523(3) 0.24924(3) 0.55167(2) 0.0489(2) Uani 1 1 d . . . . .
Cu3 Cu 0.666667 0.333333 0.583333 0.0457(5) Uani 1 6 d S T P . .
S1 S 0.56839(6) 0.16369(6) 0.55945(3) 0.0525(4) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 0.54123(6) 0.0493(6) Uani 1 3 d S T P . .
N1 N 0.4235(2) 0.1624(2) 0.50045(13) 0.0655(16) Uani 1 1 d . . . . .
N2 N 0.4227(2) 0.0925(2) 0.48564(13) 0.0697(17) Uani 1 1 d . . . . .
C1 C 0.4461(3) 0.1313(3) 0.50352(15) 0.0616(18) Uani 1 1 d . . . . .
C2 C 0.3863(3) 0.1430(3) 0.48091(18) 0.083(3) Uani 1 1 d . . . . .
H2 H 0.364943 0.157725 0.475241 0.099 Uiso 1 1 calc R U . . .
C3 C 0.3859(3) 0.0994(3) 0.47139(18) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.364632 0.077555 0.457612 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4388(3) 0.2098(3) 0.51562(16) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.4843(3) 0.2583(3) 0.50749(15) 0.0618(19) Uani 1 1 d . . . . .
C6 C 0.5008(3) 0.3020(3) 0.52344(16) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.531421 0.335306 0.518841 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4742(3) 0.2988(3) 0.54589(19) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.486190 0.329715 0.556419 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4298(3) 0.2503(3) 0.55302(17) 0.075(2) Uani 1 1 d . . . . .
H8 H 0.412030 0.248035 0.568663 0.090 Uiso 1 1 calc R U . . .
C9 C 0.4108(3) 0.2046(3) 0.53759(17) 0.070(2) Uani 1 1 d . . . . .
C10 C 0.5133(3) 0.2616(3) 0.48276(16) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.506704 0.224474 0.479281 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5728(3) 0.2975(4) 0.48399(18) 0.091(3) Uani 1 1 d . . . . .
H11A H 0.588811 0.296546 0.467598 0.137 Uiso 1 1 calc R U . . .
H11B H 0.587541 0.285042 0.497563 0.137 Uiso 1 1 calc R U . . .
H11C H 0.581265 0.334419 0.487631 0.137 Uiso 1 1 calc R U . . .
C12 C 0.4888(4) 0.2764(4) 0.4602(2) 0.105(3) Uani 1 1 d . . . . .
H12A H 0.506013 0.274892 0.444300 0.157 Uiso 1 1 calc R U . . .
H12B H 0.494832 0.312865 0.462659 0.157 Uiso 1 1 calc R U . . .
H12C H 0.450056 0.250780 0.459322 0.157 Uiso 1 1 calc R U . . .
C13 C 0.3622(3) 0.1514(4) 0.5456(2) 0.086(3) Uani 1 1 d . . . . .
H13 H 0.355323 0.124753 0.531749 0.104 Uiso 1 1 calc R U . . .
C14 C 0.3730(4) 0.1296(4) 0.56990(19) 0.100(3) Uani 1 1 d . . . . .
H14A H 0.342139 0.093870 0.573589 0.150 Uiso 1 1 calc R U . . .
H14B H 0.378310 0.153981 0.584107 0.150 Uiso 1 1 calc R U . . .
H14C H 0.405372 0.126682 0.567684 0.150 Uiso 1 1 calc R U . . .
C15 C 0.3122(4) 0.1564(5) 0.5479(3) 0.186(7) Uani 1 1 d . . . . .
H15A H 0.303899 0.166254 0.531293 0.279 Uiso 1 1 calc R U . . .
H15B H 0.318524 0.184384 0.560457 0.279 Uiso 1 1 calc R U . . .
H15C H 0.281792 0.121944 0.553486 0.279 Uiso 1 1 calc R U . . .
C16 C 0.4355(3) 0.0503(3) 0.48096(16) 0.068(2) Uani 1 1 d . . . . .
C17 C 0.4816(3) 0.0637(3) 0.46647(19) 0.083(3) Uani 1 1 d . . . . .
C18 C 0.4907(4) 0.0208(4) 0.4617(2) 0.092(3) Uani 1 1 d . . . . .
H18 H 0.521849 0.027602 0.452294 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4567(4) -0.0300(4) 0.4699(2) 0.098(3) Uani 1 1 d . . . . .
H19 H 0.463776 -0.058112 0.465544 0.117 Uiso 1 1 calc R U . . .
C20 C 0.4125(4) -0.0416(3) 0.4842(2) 0.092(3) Uani 1 1 d . . . . .
H20 H 0.389851 -0.077243 0.490235 0.111 Uiso 1 1 calc R U . . .
C21 C 0.4001(3) -0.0011(3) 0.49027(18) 0.077(2) Uani 1 1 d . . . . .
C22 C 0.5185(4) 0.1199(4) 0.4566(2) 0.098(3) Uani 1 1 d . . . . .
H22 H 0.508240 0.142999 0.466773 0.118 Uiso 1 1 calc R U . . .
C23 C 0.5095(7) 0.1290(6) 0.4309(3) 0.208(9) Uani 1 1 d . . . . .
H23A H 0.523320 0.111651 0.419465 0.312 Uiso 1 1 calc R U . . .
H23B H 0.528304 0.167811 0.427544 0.312 Uiso 1 1 calc R U . . .
H23C H 0.470839 0.113795 0.428039 0.312 Uiso 1 1 calc R U . . .
C24 C 0.5736(5) 0.1404(6) 0.4625(3) 0.207(9) Uani 1 1 d . . . . .
H24A H 0.587435 0.121018 0.452576 0.311 Uiso 1 1 calc R U . . .
H24B H 0.577346 0.135620 0.480774 0.311 Uiso 1 1 calc R U . . .
H24C H 0.594014 0.178859 0.458274 0.311 Uiso 1 1 calc R U . . .
C25 C 0.3543(4) -0.0116(3) 0.50773(19) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.344264 0.016463 0.504043 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3036(4) -0.0671(4) 0.5032(2) 0.114(4) Uani 1 1 d . . . . .
H26A H 0.294732 -0.071484 0.484925 0.171 Uiso 1 1 calc R U . . .
H26B H 0.273314 -0.069242 0.512860 0.171 Uiso 1 1 calc R U . . .
H26C H 0.310497 -0.095648 0.508803 0.171 Uiso 1 1 calc R U . . .
C27 C 0.3719(4) -0.0050(4) 0.5358(2) 0.116(4) Uani 1 1 d . . . . .
H27A H 0.385942 -0.029212 0.539579 0.174 Uiso 1 1 calc R U . . .
H27B H 0.340963 -0.013956 0.546810 0.174 Uiso 1 1 calc R U . . .
H27C H 0.400150 0.032331 0.538866 0.174 Uiso 1 1 calc R U . . .
O1S O 0.3249(5) 0.0302(4) 0.4192(3) 0.079(3) Uiso 0.5 1 d D . P A -1
C1S C 0.3739(7) 0.0456(6) 0.4053(4) 0.098(6) Uiso 0.5 1 d D . P A -1
H1SA H 0.403442 0.080726 0.411375 0.118 Uiso 0.5 1 calc R U P A -1
H1SB H 0.368587 0.048226 0.386785 0.118 Uiso 0.5 1 calc R U P A -1
C2S C 0.3865(8) 0.0006(9) 0.4107(6) 0.168(13) Uiso 0.5 1 d D . P A -1
H2SA H 0.405848 0.006495 0.427090 0.202 Uiso 0.5 1 calc R U P A -1
H2SB H 0.408206 -0.002522 0.396790 0.202 Uiso 0.5 1 calc R U P A -1
C3S C 0.3301(8) -0.0489(5) 0.4118(4) 0.086(5) Uiso 0.5 1 d D . P A -1
H3SA H 0.330001 -0.078903 0.421243 0.103 Uiso 0.5 1 calc R U P A -1
H3SB H 0.314917 -0.061327 0.394566 0.103 Uiso 0.5 1 calc R U P A -1
C4S C 0.2995(7) -0.0262(7) 0.4265(4) 0.092(6) Uiso 0.5 1 d D . P A -1
H4SA H 0.260962 -0.045408 0.421641 0.111 Uiso 0.5 1 calc R U P A -1
H4SB H 0.302427 -0.029767 0.445099 0.111 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.012(7) . ?
Au1 S1 2.2854(17) . ?
Au1 Cu1 3.0894(6) . ?
Cu1 S1 2.1693(16) 16_545 ?
Cu1 S1 2.1697(16) . ?
Cu1 Cu2 2.6863(13) 16_545 ?
Cu1 Cu2 2.6864(13) . ?
Cu2 S1 2.1658(18) . ?
Cu2 S2 2.1748(11) . ?
Cu2 Cu3 2.6798(9) . ?
Cu3 S2 2.205(3) 16_545 ?
Cu3 S2 2.205(3) . ?
N1 C1 1.350(9) . ?
N1 C2 1.379(9) . ?
N1 C4 1.439(9) . ?
N2 C1 1.349(9) . ?
N2 C3 1.384(10) . ?
N2 C16 1.447(9) . ?
C2 C3 1.340(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.369(11) . ?
C4 C5 1.414(11) . ?
C5 C6 1.377(10) . ?
C5 C10 1.516(11) . ?
C6 C7 1.380(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(10) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(11) . ?
C10 C11 1.490(11) . ?
C10 C12 1.537(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.515(14) . ?
C13 C14 1.516(13) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.394(11) . ?
C16 C17 1.401(12) . ?
C17 C18 1.401(12) . ?
C17 C22 1.510(13) . ?
C18 C19 1.356(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(11) . ?
C20 H20 0.9500 . ?
C21 C25 1.500(12) . ?
C22 C24 1.417(15) . ?
C22 C23 1.417(17) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.534(13) . ?
C25 C26 1.546(11) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1S C1S 1.442(16) . ?
O1S C4S 1.452(15) . ?
C1S C2S 1.529(16) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.530(17) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.532(16) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 S1 179.4(2) . . ?
C1 Au1 Cu1 134.8(2) . . ?
S1 Au1 Cu1 44.57(4) . . ?
S1 Cu1 S1 177.14(11) 16_545 . ?
S1 Cu1 Cu2 51.65(5) 16_545 16_545 ?
S1 Cu1 Cu2 125.75(6) . 16_545 ?
S1 Cu1 Cu2 125.75(6) 16_545 . ?
S1 Cu1 Cu2 51.64(5) . . ?
Cu2 Cu1 Cu2 86.81(5) 16_545 . ?
S1 Cu1 Au1 47.67(4) 16_545 16_545 ?
S1 Cu1 Au1 133.76(5) . 16_545 ?
Cu2 Cu1 Au1 69.20(2) 16_545 16_545 ?
Cu2 Cu1 Au1 152.34(4) . 16_545 ?
S1 Cu1 Au1 133.77(5) 16_545 . ?
S1 Cu1 Au1 47.66(4) . . ?
Cu2 Cu1 Au1 152.34(4) 16_545 . ?
Cu2 Cu1 Au1 69.19(2) . . ?
Au1 Cu1 Au1 137.17(4) 16_545 . ?
S1 Cu2 S2 174.46(8) . . ?
S1 Cu2 Cu3 130.76(6) . . ?
S2 Cu2 Cu3 52.79(8) . . ?
S1 Cu2 Cu1 51.77(5) . . ?
S2 Cu2 Cu1 133.76(6) . . ?
Cu3 Cu2 Cu1 93.05(3) . . ?
S2 Cu3 S2 180.0 16_545 . ?
S2 Cu3 Cu2 51.77(2) 16_545 17 ?
S2 Cu3 Cu2 128.23(2) . 17 ?
S2 Cu3 Cu2 51.77(2) 16_545 16_545 ?
S2 Cu3 Cu2 128.23(2) . 16_545 ?
Cu2 Cu3 Cu2 85.73(3) 17 16_545 ?
S2 Cu3 Cu2 128.23(2) 16_545 . ?
S2 Cu3 Cu2 51.76(2) . . ?
Cu2 Cu3 Cu2 168.47(4) 17 . ?
Cu2 Cu3 Cu2 87.08(4) 16_545 . ?
S2 Cu3 Cu2 128.23(2) 16_545 2_655 ?
S2 Cu3 Cu2 51.76(2) . 2_655 ?
Cu2 Cu3 Cu2 102.72(4) 17 2_655 ?
Cu2 Cu3 Cu2 168.47(4) 16_545 2_655 ?
Cu2 Cu3 Cu2 85.72(3) . 2_655 ?
S2 Cu3 Cu2 128.24(2) 16_545 3_665 ?
S2 Cu3 Cu2 51.76(2) . 3_665 ?
Cu2 Cu3 Cu2 87.08(4) 17 3_665 ?
Cu2 Cu3 Cu2 102.72(4) 16_545 3_665 ?
Cu2 Cu3 Cu2 85.72(3) . 3_665 ?
Cu2 Cu3 Cu2 85.73(3) 2_655 3_665 ?
S2 Cu3 Cu2 51.76(2) 16_545 18_655 ?
S2 Cu3 Cu2 128.23(2) . 18_655 ?
Cu2 Cu3 Cu2 85.73(3) 17 18_655 ?
Cu2 Cu3 Cu2 85.73(3) 16_545 18_655 ?
Cu2 Cu3 Cu2 102.72(4) . 18_655 ?
Cu2 Cu3 Cu2 87.08(4) 2_655 18_655 ?
Cu2 Cu3 Cu2 168.47(4) 3_665 18_655 ?
Cu2 S1 Cu1 76.58(6) . . ?
Cu2 S1 Au1 95.51(7) . . ?
Cu1 S1 Au1 87.77(6) . . ?
Cu2 S2 Cu2 113.91(6) . 2_655 ?
Cu2 S2 Cu2 113.90(6) . 3_665 ?
Cu2 S2 Cu2 113.91(6) 2_655 3_665 ?
Cu2 S2 Cu3 75.44(8) . . ?
Cu2 S2 Cu3 75.44(8) 2_655 . ?
Cu2 S2 Cu3 75.44(8) 3_665 . ?
C1 N1 C2 110.5(6) . . ?
C1 N1 C4 122.5(6) . . ?
C2 N1 C4 126.9(6) . . ?
C1 N2 C3 110.9(6) . . ?
C1 N2 C16 125.2(6) . . ?
C3 N2 C16 123.8(6) . . ?
N2 C1 N1 104.9(6) . . ?
N2 C1 Au1 131.6(5) . . ?
N1 C1 Au1 123.5(5) . . ?
C3 C2 N1 107.4(7) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.3(7) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C4 C5 124.2(7) . . ?
C9 C4 N1 118.4(7) . . ?
C5 C4 N1 117.2(7) . . ?
C6 C5 C4 116.1(8) . . ?
C6 C5 C10 122.2(7) . . ?
C4 C5 C10 121.7(7) . . ?
C5 C6 C7 122.0(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.1(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 116.9(8) . . ?
C4 C9 C13 122.3(7) . . ?
C8 C9 C13 120.8(9) . . ?
C11 C10 C5 114.2(7) . . ?
C11 C10 C12 111.5(8) . . ?
C5 C10 C12 111.2(7) . . ?
C11 C10 H10 106.5 . . ?
C5 C10 H10 106.5 . . ?
C12 C10 H10 106.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 111.8(10) . . ?
C15 C13 C9 111.2(8) . . ?
C14 C13 C9 111.8(7) . . ?
C15 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C9 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.5(7) . . ?
C21 C16 N2 117.9(7) . . ?
C17 C16 N2 117.5(7) . . ?
C16 C17 C18 115.0(9) . . ?
C16 C17 C22 122.5(7) . . ?
C18 C17 C22 122.5(9) . . ?
C19 C18 C17 122.5(10) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 121.1(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 120.7(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.2(9) . . ?
C16 C21 C25 121.8(7) . . ?
C20 C21 C25 121.7(8) . . ?
C24 C22 C23 113.4(12) . . ?
C24 C22 C17 114.1(11) . . ?
C23 C22 C17 115.2(9) . . ?
C24 C22 H22 104.1 . . ?
C23 C22 H22 104.1 . . ?
C17 C22 H22 104.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.0(8) . . ?
C21 C25 C26 113.0(8) . . ?
C27 C25 C26 110.9(9) . . ?
C21 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1S O1S C4S 109.9(10) . . ?
O1S C1S C2S 104.7(11) . . ?
O1S C1S H1SA 110.8 . . ?
C2S C1S H1SA 110.8 . . ?
O1S C1S H1SB 110.8 . . ?
C2S C1S H1SB 110.8 . . ?
H1SA C1S H1SB 108.9 . . ?
C1S C2S C3S 101.7(11) . . ?
C1S C2S H2SA 111.4 . . ?
C3S C2S H2SA 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
H2SA C2S H2SB 109.3 . . ?
C2S C3S C4S 100.9(11) . . ?
C2S C3S H3SA 111.6 . . ?
C4S C3S H3SA 111.6 . . ?
C2S C3S H3SB 111.6 . . ?
C4S C3S H3SB 111.6 . . ?
H3SA C3S H3SB 109.4 . . ?
O1S C4S C3S 105.6(11) . . ?
O1S C4S H4SA 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.3(9) . . . . ?
C16 N2 C1 N1 177.7(7) . . . . ?
C3 N2 C1 Au1 -178.3(7) . . . . ?
C16 N2 C1 Au1 -0.8(12) . . . . ?
C2 N1 C1 N2 0.2(9) . . . . ?
C4 N1 C1 N2 -178.3(7) . . . . ?
C2 N1 C1 Au1 178.9(6) . . . . ?
C4 N1 C1 Au1 0.4(11) . . . . ?
C1 N1 C2 C3 -0.7(11) . . . . ?
C4 N1 C2 C3 177.8(8) . . . . ?
N1 C2 C3 N2 0.8(11) . . . . ?
C1 N2 C3 C2 -0.7(11) . . . . ?
C16 N2 C3 C2 -178.2(8) . . . . ?
C1 N1 C4 C9 -91.7(9) . . . . ?
C2 N1 C4 C9 90.0(10) . . . . ?
C1 N1 C4 C5 84.6(9) . . . . ?
C2 N1 C4 C5 -93.7(10) . . . . ?
C9 C4 C5 C6 1.3(11) . . . . ?
N1 C4 C5 C6 -174.8(6) . . . . ?
C9 C4 C5 C10 -179.3(7) . . . . ?
N1 C4 C5 C10 4.6(10) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C10 C5 C6 C7 179.9(7) . . . . ?
C5 C6 C7 C8 0.8(11) . . . . ?
C6 C7 C8 C9 -1.3(11) . . . . ?
C5 C4 C9 C8 -1.8(11) . . . . ?
N1 C4 C9 C8 174.3(6) . . . . ?
C5 C4 C9 C13 -179.7(7) . . . . ?
N1 C4 C9 C13 -3.7(11) . . . . ?
C7 C8 C9 C4 1.7(11) . . . . ?
C7 C8 C9 C13 179.7(7) . . . . ?
C6 C5 C10 C11 35.8(10) . . . . ?
C4 C5 C10 C11 -143.6(7) . . . . ?
C6 C5 C10 C12 -91.4(9) . . . . ?
C4 C5 C10 C12 89.2(9) . . . . ?
C4 C9 C13 C15 -120.1(11) . . . . ?
C8 C9 C13 C15 62.0(13) . . . . ?
C4 C9 C13 C14 114.2(10) . . . . ?
C8 C9 C13 C14 -63.7(11) . . . . ?
C1 N2 C16 C21 102.7(9) . . . . ?
C3 N2 C16 C21 -80.2(11) . . . . ?
C1 N2 C16 C17 -79.8(11) . . . . ?
C3 N2 C16 C17 97.3(9) . . . . ?
C21 C16 C17 C18 -0.1(13) . . . . ?
N2 C16 C17 C18 -177.5(7) . . . . ?
C21 C16 C17 C22 179.5(9) . . . . ?
N2 C16 C17 C22 2.1(12) . . . . ?
C16 C17 C18 C19 1.6(14) . . . . ?
C22 C17 C18 C19 -178.0(10) . . . . ?
C17 C18 C19 C20 -2.6(16) . . . . ?
C18 C19 C20 C21 2.0(15) . . . . ?
C17 C16 C21 C20 -0.4(13) . . . . ?
N2 C16 C21 C20 177.0(7) . . . . ?
C17 C16 C21 C25 174.1(8) . . . . ?
N2 C16 C21 C25 -8.5(12) . . . . ?
C19 C20 C21 C16 -0.5(14) . . . . ?
C19 C20 C21 C25 -175.1(9) . . . . ?
C16 C17 C22 C24 128.5(13) . . . . ?
C18 C17 C22 C24 -51.9(16) . . . . ?
C16 C17 C22 C23 -97.7(14) . . . . ?
C18 C17 C22 C23 81.8(16) . . . . ?
C16 C21 C25 C27 -89.7(11) . . . . ?
C20 C21 C25 C27 84.6(10) . . . . ?
C16 C21 C25 C26 144.9(9) . . . . ?
C20 C21 C25 C26 -40.8(13) . . . . ?
C4S O1S C1S C2S -16(2) . . . . ?
O1S C1S C2S C3S 35(2) . . . . ?
C1S C2S C3S C4S -40(2) . . . . ?
C1S O1S C4S C3S -10(2) . . . . ?
C2S C3S C4S O1S 32(2) . . . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.095


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
