# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1473918'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_date             2016-04-07T15:03:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '	C18 H24 Au O4 S8'
_chemical_formula_sum            'C18 H24 Au O4 S8'
_chemical_formula_weight         757.82
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3169(4)
_cell_length_b                   10.5724(4)
_cell_length_c                   29.2702(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.188(2)
_cell_angle_gamma                90
_cell_volume                     2558.72(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4742
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26.86
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.879

#----------------------------- Remark ------------------------------------#
# SADABS output:                                                          #
# Estimated minimum and maximum transmission:  0.5017  0.7456             #
# The ratio of these values is more reliable than their absolute values!  #
#-------------------------------------------------------------------------#



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_ub_11      0.009134
_diffrn_orient_matrix_ub_12      0.039865
_diffrn_orient_matrix_ub_13      -0.030594
_diffrn_orient_matrix_ub_21      0.102992
_diffrn_orient_matrix_ub_22      -0.047174
_diffrn_orient_matrix_ub_23      -0.002361
_diffrn_orient_matrix_ub_31      -0.062739
_diffrn_orient_matrix_ub_32      -0.071637
_diffrn_orient_matrix_ub_33      -0.015471
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_number            16726
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.811
_reflns_Friedel_fraction_full    0.689
_reflns_Friedel_fraction_max     0.616
_reflns_Friedel_coverage         0.561
_reflns_number_total             9557
_reflns_number_gt                7806
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9557
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_restrained_S_all      0.797
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_abs_structure_details 
;
 Flack x determined using 2506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.158

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 1.1390(14) 1.0344(12) 0.7797(4) 0.019(2) Uani 1 1 d . . . . .
C2 C 1.3225(16) 1.2430(13) 0.8081(4) 0.026(3) Uani 1 1 d . . . . .
H2A H 1.2925 1.2589 0.7757 0.032 Uiso 1 1 calc R U . . .
H2B H 1.316 1.3227 0.8243 0.032 Uiso 1 1 calc R U . . .
C3 C 1.4968(14) 1.1952(14) 0.8150(4) 0.022(3) Uani 1 1 d . . . . .
C4 C 1.6740(15) 1.3512(12) 0.8443(4) 0.024(3) Uani 1 1 d . . . . .
H4 H 1.6011 1.4142 0.8554 0.029 Uiso 1 1 calc R U . . .
C5 C 1.8254(14) 1.4133(15) 0.8352(4) 0.034(3) Uani 1 1 d . . . . .
H5A H 1.8963 1.3521 0.8237 0.051 Uiso 1 1 calc R U . . .
H5B H 1.8767 1.4494 0.8631 0.051 Uiso 1 1 calc R U . . .
H5C H 1.8022 1.4789 0.8127 0.051 Uiso 1 1 calc R U . . .
C6 C 1.6880(15) 1.2416(11) 0.8762(4) 0.026(3) Uani 1 1 d . . . . .
H6 H 1.7835 1.191 0.8715 0.031 Uiso 1 1 calc R U . . .
C7 C 1.6908(17) 1.2772(13) 0.9266(4) 0.032(3) Uani 1 1 d . . . . .
H7A H 1.6053 1.3362 0.9302 0.048 Uiso 1 1 calc R U . . .
H7B H 1.793 1.3153 0.937 0.048 Uiso 1 1 calc R U . . .
H7C H 1.676 1.2027 0.9444 0.048 Uiso 1 1 calc R U . . .
C8 C 1.5364(14) 1.0857(12) 0.7844(4) 0.020(3) Uani 1 1 d . . . . .
H8A H 1.6527 1.0739 0.7879 0.024 Uiso 1 1 calc R U . . .
H8B H 1.5051 1.1096 0.7527 0.024 Uiso 1 1 calc R U . . .
C9 C 1.2465(13) 0.9558(12) 0.7646(4) 0.019(2) Uani 1 1 d . . . . .
C10 C 0.7528(15) 0.8153(12) 0.6011(4) 0.022(3) Uani 1 1 d . . . . .
C11 C 0.5234(15) 0.6518(13) 0.5512(4) 0.025(3) Uani 1 1 d . . . . .
H11A H 0.5167 0.5814 0.5298 0.03 Uiso 1 1 calc R U . . .
H11B H 0.5226 0.6167 0.5818 0.03 Uiso 1 1 calc R U . . .
C12 C 0.3717(15) 0.7324(14) 0.5408(4) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.1386(13) 0.6726(12) 0.4958(3) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.0619 0.7396 0.5015 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0474(17) 0.5571(14) 0.4798(5) 0.037(4) Uani 1 1 d . . . . .
H14A H 0.1204 0.4867 0.4801 0.055 Uiso 1 1 calc R U . . .
H14B H -0.0032 0.5703 0.4492 0.055 Uiso 1 1 calc R U . . .
H14C H -0.0338 0.5398 0.4999 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2606(15) 0.7242(12) 0.4650(4) 0.025(3) Uani 1 1 d . . . . .
H15 H 0.3176 0.6544 0.4518 0.03 Uiso 1 1 calc R U . . .
C16 C 0.1957(15) 0.8142(13) 0.4281(4) 0.035(3) Uani 1 1 d . . . . .
H16A H 0.143 0.8835 0.4416 0.052 Uiso 1 1 calc R U . . .
H16B H 0.1194 0.7711 0.4066 0.052 Uiso 1 1 calc R U . . .
H16C H 0.2831 0.8458 0.4124 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3468(14) 0.8275(13) 0.5771(4) 0.024(3) Uani 1 1 d . . . . .
H17A H 0.3618 0.786 0.6068 0.029 Uiso 1 1 calc R U . . .
H17B H 0.2357 0.8569 0.5724 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6555(15) 0.9094(15) 0.6128(4) 0.026(3) Uani 1 1 d . . . . .
C19 C 1.2696(15) 0.7849(13) 0.8994(4) 0.022(3) Uani 1 1 d . . . . .
C20 C 1.4695(15) 0.9583(13) 0.9505(5) 0.028(4) Uani 1 1 d . . . . .
H20A H 1.4616 0.9979 0.9205 0.034 Uiso 1 1 calc R U . . .
H20B H 1.4666 1.0252 0.9731 0.034 Uiso 1 1 calc R U . . .
C21 C 1.6335(15) 0.8911(13) 0.9588(4) 0.024(3) Uani 1 1 d . . . . .
C22 C 1.8067(15) 1.0024(12) 1.0117(4) 0.027(3) Uani 1 1 d . . . . .
H22 H 1.729 1.0578 1.0248 0.032 Uiso 1 1 calc R U . . .
C23 C 1.9701(17) 1.0599(17) 1.0195(5) 0.044(4) Uani 1 1 d . . . . .
H23A H 2.0483 1.0024 1.0094 0.067 Uiso 1 1 calc R U . . .
H23B H 1.9962 1.0769 1.0517 0.067 Uiso 1 1 calc R U . . .
H23C H 1.9717 1.1374 1.0025 0.067 Uiso 1 1 calc R U . . .
C24 C 1.7877(16) 0.8701(14) 1.0290(4) 0.030(3) Uani 1 1 d . . . . .
H24 H 1.8798 0.8186 1.0219 0.036 Uiso 1 1 calc R U . . .
C25 C 1.7656(17) 0.8561(14) 1.0795(4) 0.041(4) Uani 1 1 d . . . . .
H25A H 1.6765 0.9076 1.0866 0.061 Uiso 1 1 calc R U . . .
H25B H 1.8624 0.8828 1.0978 0.061 Uiso 1 1 calc R U . . .
H25C H 1.744 0.7692 1.0861 0.061 Uiso 1 1 calc R U . . .
C26 C 1.6737(15) 0.8042(13) 0.9214(4) 0.028(3) Uani 1 1 d . . . . .
H26A H 1.7877 0.7833 0.9267 0.034 Uiso 1 1 calc R U . . .
H26B H 1.6566 0.8493 0.8924 0.034 Uiso 1 1 calc R U . . .
C27 C 1.3759(13) 0.7001(14) 0.8840(4) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.8861(14) 0.5601(13) 0.7211(4) 0.022(3) Uani 1 1 d . . . . .
C29 C 0.6871(15) 0.3598(13) 0.6932(4) 0.025(3) Uani 1 1 d . . . . .
H29A H 0.69 0.278 0.6783 0.03 Uiso 1 1 calc R U . . .
H29B H 0.7132 0.3466 0.7259 0.03 Uiso 1 1 calc R U . . .
C30 C 0.5172(13) 0.4125(15) 0.6846(4) 0.022(3) Uani 1 1 d . . . . .
C31 C 0.2902(15) 0.2943(12) 0.6594(4) 0.026(3) Uani 1 1 d . . . . .
H31 H 0.2016 0.3548 0.6608 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2276(17) 0.1629(14) 0.6609(4) 0.037(4) Uani 1 1 d . . . . .
H32A H 0.3145 0.1042 0.6586 0.056 Uiso 1 1 calc R U . . .
H32B H 0.1454 0.1498 0.6357 0.056 Uiso 1 1 calc R U . . .
H32C H 0.1825 0.1496 0.6894 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3860(15) 0.3267(12) 0.6192(4) 0.026(3) Uani 1 1 d . . . . .
H33 H 0.4605 0.2574 0.6143 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2894(17) 0.3583(15) 0.5749(4) 0.036(4) Uani 1 1 d . . . . .
H34A H 0.2292 0.4345 0.5785 0.054 Uiso 1 1 calc R U . . .
H34B H 0.216 0.2903 0.5661 0.054 Uiso 1 1 calc R U . . .
H34C H 0.3606 0.3705 0.5516 0.054 Uiso 1 1 calc R U . . .
C35 C 0.4831(16) 0.5296(13) 0.7119(5) 0.028(3) Uani 1 1 d . . . . .
H35A H 0.5058 0.5089 0.7442 0.034 Uiso 1 1 calc R U . . .
H35B H 0.3681 0.5469 0.7063 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7757(14) 0.6497(12) 0.7339(4) 0.020(3) Uani 1 1 d . . . . .
O1 O 1.5986(11) 1.2964(9) 0.8023(3) 0.025(2) Uani 1 1 d . . . . .
O2 O 1.5421(9) 1.1705(10) 0.8624(2) 0.0244(19) Uani 1 1 d . . . . .
O3 O 0.2395(11) 0.6466(8) 0.5374(3) 0.028(2) Uani 1 1 d . . . . .
O4 O 0.3700(11) 0.7928(10) 0.4979(3) 0.031(2) Uani 1 1 d . . . . .
O5 O 1.7576(11) 0.9861(8) 0.9634(3) 0.029(2) Uani 1 1 d . . . . .
O6 O 1.6442(11) 0.8268(10) 1.0025(3) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.4114(10) 0.3135(10) 0.6975(3) 0.026(2) Uani 1 1 d . . . . .
O8 O 0.4762(9) 0.4341(10) 0.6371(3) 0.025(2) Uani 1 1 d . . . . .
S1 S 0.9485(4) 1.0609(4) 0.75095(11) 0.0273(8) Uani 1 1 d . . . . .
S2 S 1.1786(4) 1.1322(3) 0.82862(11) 0.0265(8) Uani 1 1 d . . . . .
S3 S 1.4415(4) 0.9336(4) 0.79472(10) 0.0257(7) Uani 1 1 d . . . . .
S4 S 1.2078(4) 0.8606(3) 0.71666(11) 0.0230(7) Uani 1 1 d . . . . .
S5 S 0.9300(4) 0.7736(3) 0.63236(11) 0.0253(8) Uani 1 1 d . . . . .
S6 S 0.7166(4) 0.7304(4) 0.54838(11) 0.0299(8) Uani 1 1 d . . . . .
S7 S 0.4801(4) 0.9643(4) 0.57870(13) 0.0334(9) Uani 1 1 d . . . . .
S8 S 0.6934(4) 0.9940(3) 0.66316(12) 0.0292(8) Uani 1 1 d . . . . .
S9 S 1.0866(4) 0.8223(3) 0.86760(11) 0.0249(7) Uani 1 1 d . . . . .
S10 S 1.2944(4) 0.8586(4) 0.95326(11) 0.0282(8) Uani 1 1 d . . . . .
S11 S 1.5579(4) 0.6568(3) 0.91598(11) 0.0284(8) Uani 1 1 d . . . . .
S12 S 1.3402(4) 0.6207(3) 0.83261(11) 0.0243(7) Uani 1 1 d . . . . .
S13 S 1.0752(4) 0.5390(4) 0.74831(11) 0.0250(8) Uani 1 1 d . . . . .
S14 S 0.8409(4) 0.4610(4) 0.67250(11) 0.0260(8) Uani 1 1 d . . . . .
S15 S 0.5884(3) 0.6740(4) 0.70203(10) 0.0231(7) Uani 1 1 d . . . . .
S16 S 0.8168(4) 0.7405(3) 0.78197(10) 0.0221(7) Uani 1 1 d . . . . .
Au1 Au 0.94564(5) 0.92096(4) 0.69057(2) 0.02214(13) Uani 1 1 d . . . . .
Au2 Au 1.07929(5) 0.68192(3) 0.80763(2) 0.02028(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C9 1.331(17) . ?
C1 S1 1.735(12) . ?
C1 S2 1.769(13) . ?
C2 C3 1.528(17) . ?
C2 S2 1.822(13) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 O2 1.423(13) . ?
C3 O1 1.437(16) . ?
C3 C8 1.522(18) . ?
C4 O1 1.440(14) . ?
C4 C5 1.470(17) . ?
C4 C6 1.486(16) . ?
C4 H4 0.98 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 O2 1.448(14) . ?
C6 C7 1.519(16) . ?
C6 H6 0.98 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 S3 1.831(13) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 S4 1.728(12) . ?
C9 S3 1.776(12) . ?
C10 C18 1.349(18) . ?
C10 S5 1.706(13) . ?
C10 S6 1.783(13) . ?
C11 C12 1.526(18) . ?
C11 S6 1.819(12) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 O4 1.408(14) . ?
C12 O3 1.421(15) . ?
C12 C17 1.494(18) . ?
C13 O3 1.429(13) . ?
C13 C14 1.485(18) . ?
C13 C15 1.529(15) . ?
C13 H13 0.98 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 O4 1.445(15) . ?
C15 C16 1.497(17) . ?
C15 H15 0.98 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 S7 1.820(13) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 S8 1.724(14) . ?
C18 S7 1.774(13) . ?
C19 C27 1.369(18) . ?
C19 S10 1.750(13) . ?
C19 S9 1.742(13) . ?
C20 C21 1.535(18) . ?
C20 S10 1.807(13) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 O5 1.435(15) . ?
C21 O6 1.441(14) . ?
C21 C26 1.494(17) . ?
C22 O5 1.440(14) . ?
C22 C23 1.484(18) . ?
C22 C24 1.502(18) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 O6 1.427(15) . ?
C24 C25 1.517(16) . ?
C24 H24 0.98 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 S11 1.830(14) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 S12 1.720(12) . ?
C27 S11 1.753(12) . ?
C28 C36 1.398(17) . ?
C28 S13 1.700(12) . ?
C28 S14 1.774(13) . ?
C29 C30 1.515(17) . ?
C29 S14 1.820(12) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 O8 1.414(13) . ?
C30 O7 1.444(15) . ?
C30 C35 1.52(2) . ?
C31 O7 1.436(15) . ?
C31 C32 1.486(18) . ?
C31 C33 1.529(15) . ?
C31 H31 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 O8 1.428(15) . ?
C33 C34 1.487(17) . ?
C33 H33 0.98 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 S15 1.798(14) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 S16 1.707(12) . ?
C36 S15 1.747(12) . ?
S1 Au1 2.303(3) . ?
S4 Au1 2.320(3) . ?
S5 Au1 2.302(3) . ?
S8 Au1 2.298(4) . ?
S9 Au2 2.295(3) . ?
S12 Au2 2.306(3) . ?
S13 Au2 2.300(3) . ?
S16 Au2 2.315(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
C9 C1 S1 123.5(10) . . ?
C9 C1 S2 124.1(9) . . ?
S1 C1 S2 112.3(7) . . ?
C3 C2 S2 113.1(9) . . ?
C3 C2 H2A 109 . . ?
S2 C2 H2A 109 . . ?
C3 C2 H2B 109 . . ?
S2 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
O2 C3 O1 106.6(10) . . ?
O2 C3 C8 112.5(11) . . ?
O1 C3 C8 104.1(8) . . ?
O2 C3 C2 109.6(9) . . ?
O1 C3 C2 107.3(11) . . ?
C8 C3 C2 115.9(10) . . ?
O1 C4 C5 109.1(9) . . ?
O1 C4 C6 102.7(9) . . ?
C5 C4 C6 116.9(11) . . ?
O1 C4 H4 109.3 . . ?
C5 C4 H4 109.3 . . ?
C6 C4 H4 109.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C4 102.8(9) . . ?
O2 C6 C7 109.0(10) . . ?
C4 C6 C7 114.1(10) . . ?
O2 C6 H6 110.2 . . ?
C4 C6 H6 110.2 . . ?
C7 C6 H6 110.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 S3 116.5(8) . . ?
C3 C8 H8A 108.2 . . ?
S3 C8 H8A 108.2 . . ?
C3 C8 H8B 108.2 . . ?
S3 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C1 C9 S4 124.1(9) . . ?
C1 C9 S3 121.8(9) . . ?
S4 C9 S3 114.0(7) . . ?
C18 C10 S5 124.1(10) . . ?
C18 C10 S6 122.7(10) . . ?
S5 C10 S6 112.9(7) . . ?
C12 C11 S6 116.8(9) . . ?
C12 C11 H11A 108.1 . . ?
S6 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
S6 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
O4 C12 O3 107.1(10) . . ?
O4 C12 C17 109.9(11) . . ?
O3 C12 C17 108.3(10) . . ?
O4 C12 C11 111.1(10) . . ?
O3 C12 C11 106.0(11) . . ?
C17 C12 C11 114.1(11) . . ?
O3 C13 C14 110.1(10) . . ?
O3 C13 C15 101.8(9) . . ?
C14 C13 C15 117.2(11) . . ?
O3 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
C15 C13 H13 109.1 . . ?
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 . . ?
O4 C15 C16 108.3(10) . . ?
O4 C15 C13 101.4(9) . . ?
C16 C15 C13 116.3(10) . . ?
O4 C15 H15 110.2 . . ?
C16 C15 H15 110.2 . . ?
C13 C15 H15 110.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 S7 115.0(9) . . ?
C12 C17 H17A 108.5 . . ?
S7 C17 H17A 108.5 . . ?
C12 C17 H17B 108.5 . . ?
S7 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C10 C18 S8 122.7(10) . . ?
C10 C18 S7 125.3(10) . . ?
S8 C18 S7 112.0(8) . . ?
C27 C19 S10 124.8(10) . . ?
C27 C19 S9 122.0(10) . . ?
S10 C19 S9 113.1(7) . . ?
C21 C20 S10 115.5(10) . . ?
C21 C20 H20A 108.4 . . ?
S10 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
S10 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
O5 C21 O6 105.8(9) . . ?
O5 C21 C26 106.4(9) . . ?
O6 C21 C26 111.2(11) . . ?
O5 C21 C20 108.0(11) . . ?
O6 C21 C20 109.1(9) . . ?
C26 C21 C20 115.7(11) . . ?
O5 C22 C23 111.0(10) . . ?
O5 C22 C24 101.0(10) . . ?
C23 C22 C24 117.2(12) . . ?
O5 C22 H22 109.1 . . ?
C23 C22 H22 109.1 . . ?
C24 C22 H22 109.1 . . ?
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 . . ?
O6 C24 C22 103.1(10) . . ?
O6 C24 C25 108.5(11) . . ?
C22 C24 C25 116.5(12) . . ?
O6 C24 H24 109.5 . . ?
C22 C24 H24 109.5 . . ?
C25 C24 H24 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 S11 115.5(8) . . ?
C21 C26 H26A 108.4 . . ?
S11 C26 H26A 108.4 . . ?
C21 C26 H26B 108.4 . . ?
S11 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C19 C27 S12 123.5(9) . . ?
C19 C27 S11 123.1(9) . . ?
S12 C27 S11 113.4(7) . . ?
C36 C28 S13 124.4(10) . . ?
C36 C28 S14 121.8(9) . . ?
S13 C28 S14 113.8(7) . . ?
C30 C29 S14 113.9(9) . . ?
C30 C29 H29A 108.8 . . ?
S14 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S14 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O8 C30 O7 106.5(9) . . ?
O8 C30 C35 110.3(12) . . ?
O7 C30 C35 107.5(8) . . ?
O8 C30 C29 110.1(9) . . ?
O7 C30 C29 105.9(11) . . ?
C35 C30 C29 116.0(11) . . ?
O7 C31 C32 109.1(11) . . ?
O7 C31 C33 100.7(9) . . ?
C32 C31 C33 116.5(10) . . ?
O7 C31 H31 110 . . ?
C32 C31 H31 110 . . ?
C33 C31 H31 110 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 C34 110.8(10) . . ?
O8 C33 C31 101.1(9) . . ?
C34 C33 C31 116.3(11) . . ?
O8 C33 H33 109.4 . . ?
C34 C33 H33 109.4 . . ?
C31 C33 H33 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 S15 119.1(8) . . ?
C30 C35 H35A 107.5 . . ?
S15 C35 H35A 107.5 . . ?
C30 C35 H35B 107.5 . . ?
S15 C35 H35B 107.5 . . ?
H35A C35 H35B 107 . . ?
C28 C36 S16 121.6(9) . . ?
C28 C36 S15 122.0(9) . . ?
S16 C36 S15 116.4(7) . . ?
C4 O1 C3 107.1(9) . . ?
C3 O2 C6 107.7(9) . . ?
C12 O3 C13 108.4(9) . . ?
C12 O4 C15 108.1(10) . . ?
C22 O5 C21 107.5(9) . . ?
C24 O6 C21 107.4(10) . . ?
C31 O7 C30 107.2(9) . . ?
C30 O8 C33 107.1(9) . . ?
C1 S1 Au1 101.6(4) . . ?
C1 S2 C2 100.5(5) . . ?
C9 S3 C8 100.9(6) . . ?
C9 S4 Au1 101.1(4) . . ?
C10 S5 Au1 101.5(5) . . ?
C10 S6 C11 104.9(6) . . ?
C18 S7 C17 102.5(7) . . ?
C18 S8 Au1 101.5(5) . . ?
C19 S9 Au2 102.2(5) . . ?
C19 S10 C20 103.7(6) . . ?
C27 S11 C26 103.9(7) . . ?
C27 S12 Au2 102.0(4) . . ?
C28 S13 Au2 101.8(4) . . ?
C28 S14 C29 100.2(6) . . ?
C36 S15 C35 102.2(6) . . ?
C36 S16 Au2 102.4(4) . . ?
S8 Au1 S5 89.56(12) . . ?
S8 Au1 S1 89.15(13) . . ?
S5 Au1 S1 176.23(12) . . ?
S8 Au1 S4 175.96(14) . . ?
S5 Au1 S4 91.94(12) . . ?
S1 Au1 S4 89.58(12) . . ?
S9 Au2 S13 178.98(13) . . ?
S9 Au2 S12 89.58(12) . . ?
S13 Au2 S12 89.52(12) . . ?
S9 Au2 S16 91.22(12) . . ?
S13 Au2 S16 89.68(11) . . ?
S12 Au2 S16 179.14(13) . . ?

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
S2 C2 C3 O2 -58.2(13) . . . . ?
S2 C2 C3 O1 -173.6(8) . . . . ?
S2 C2 C3 C8 70.5(12) . . . . ?
O1 C4 C6 O2 -35.8(11) . . . . ?
C5 C4 C6 O2 -155.2(11) . . . . ?
O1 C4 C6 C7 -153.7(11) . . . . ?
C5 C4 C6 C7 86.9(14) . . . . ?
O2 C3 C8 S3 59.4(12) . . . . ?
O1 C3 C8 S3 174.5(8) . . . . ?
C2 C3 C8 S3 -67.9(13) . . . . ?
S1 C1 C9 S4 -4.8(16) . . . . ?
S2 C1 C9 S4 -179.8(7) . . . . ?
S1 C1 C9 S3 178.9(7) . . . . ?
S2 C1 C9 S3 4.0(15) . . . . ?
S6 C11 C12 O4 54.2(14) . . . . ?
S6 C11 C12 O3 170.3(8) . . . . ?
S6 C11 C12 C17 -70.7(13) . . . . ?
O3 C13 C15 O4 -35.6(11) . . . . ?
C14 C13 C15 O4 -155.7(10) . . . . ?
O3 C13 C15 C16 -152.7(10) . . . . ?
C14 C13 C15 C16 87.2(14) . . . . ?
O4 C12 C17 S7 -51.2(13) . . . . ?
O3 C12 C17 S7 -167.9(8) . . . . ?
C11 C12 C17 S7 74.4(13) . . . . ?
S5 C10 C18 S8 -3.8(17) . . . . ?
S6 C10 C18 S8 -178.3(7) . . . . ?
S5 C10 C18 S7 174.1(7) . . . . ?
S6 C10 C18 S7 -0.3(17) . . . . ?
S10 C20 C21 O5 -170.1(8) . . . . ?
S10 C20 C21 O6 -55.6(13) . . . . ?
S10 C20 C21 C26 70.8(13) . . . . ?
O5 C22 C24 O6 -38.5(12) . . . . ?
C23 C22 C24 O6 -159.1(11) . . . . ?
O5 C22 C24 C25 -157.2(10) . . . . ?
C23 C22 C24 C25 82.1(15) . . . . ?
O5 C21 C26 S11 168.5(8) . . . . ?
O6 C21 C26 S11 53.6(13) . . . . ?
C20 C21 C26 S11 -71.6(13) . . . . ?
S10 C19 C27 S12 175.0(7) . . . . ?
S9 C19 C27 S12 -0.8(17) . . . . ?
S10 C19 C27 S11 -2.2(18) . . . . ?
S9 C19 C27 S11 -178.0(7) . . . . ?
S14 C29 C30 O8 57.8(13) . . . . ?
S14 C29 C30 O7 172.6(8) . . . . ?
S14 C29 C30 C35 -68.3(12) . . . . ?
O7 C31 C33 O8 -40.7(12) . . . . ?
C32 C31 C33 O8 -158.6(11) . . . . ?
O7 C31 C33 C34 -160.7(11) . . . . ?
C32 C31 C33 C34 81.4(16) . . . . ?
O8 C30 C35 S15 -61.3(13) . . . . ?
O7 C30 C35 S15 -177.1(8) . . . . ?
C29 C30 C35 S15 64.7(15) . . . . ?
S13 C28 C36 S16 -5.0(16) . . . . ?
S14 C28 C36 S16 177.4(7) . . . . ?
S13 C28 C36 S15 175.5(7) . . . . ?
S14 C28 C36 S15 -2.1(15) . . . . ?
C5 C4 O1 C3 155.7(11) . . . . ?
C6 C4 O1 C3 31.0(12) . . . . ?
O2 C3 O1 C4 -14.1(13) . . . . ?
C8 C3 O1 C4 -133.3(10) . . . . ?
C2 C3 O1 C4 103.3(11) . . . . ?
O1 C3 O2 C6 -9.4(13) . . . . ?
C8 C3 O2 C6 104.2(11) . . . . ?
C2 C3 O2 C6 -125.3(11) . . . . ?
C4 C6 O2 C3 28.1(12) . . . . ?
C7 C6 O2 C3 149.6(11) . . . . ?
O4 C12 O3 C13 -11.4(13) . . . . ?
C17 C12 O3 C13 107.1(11) . . . . ?
C11 C12 O3 C13 -130.1(10) . . . . ?
C14 C13 O3 C12 154.3(10) . . . . ?
C15 C13 O3 C12 29.3(12) . . . . ?
O3 C12 O4 C15 -13.0(13) . . . . ?
C17 C12 O4 C15 -130.4(11) . . . . ?
C11 C12 O4 C15 102.3(12) . . . . ?
C16 C15 O4 C12 152.9(10) . . . . ?
C13 C15 O4 C12 30.1(12) . . . . ?
C23 C22 O5 C21 158.8(12) . . . . ?
C24 C22 O5 C21 33.8(12) . . . . ?
O6 C21 O5 C22 -16.5(13) . . . . ?
C26 C21 O5 C22 -135.0(10) . . . . ?
C20 C21 O5 C22 100.2(11) . . . . ?
C22 C24 O6 C21 29.7(13) . . . . ?
C25 C24 O6 C21 153.9(11) . . . . ?
O5 C21 O6 C24 -9.0(13) . . . . ?
C26 C21 O6 C24 106.2(12) . . . . ?
C20 C21 O6 C24 -125.0(11) . . . . ?
C32 C31 O7 C30 154.4(10) . . . . ?
C33 C31 O7 C30 31.3(12) . . . . ?
O8 C30 O7 C31 -10.3(13) . . . . ?
C35 C30 O7 C31 107.9(11) . . . . ?
C29 C30 O7 C31 -127.5(10) . . . . ?
O7 C30 O8 C33 -17.3(13) . . . . ?
C35 C30 O8 C33 -133.7(10) . . . . ?
C29 C30 O8 C33 97.0(11) . . . . ?
C34 C33 O8 C30 159.9(10) . . . . ?
C31 C33 O8 C30 36.0(12) . . . . ?
C9 C1 S1 Au1 3.8(11) . . . . ?
S2 C1 S1 Au1 179.3(5) . . . . ?
C9 C1 S2 C2 68.5(12) . . . . ?
S1 C1 S2 C2 -107.0(7) . . . . ?
C3 C2 S2 C1 -85.7(10) . . . . ?
C1 C9 S3 C8 -70.7(11) . . . . ?
S4 C9 S3 C8 112.7(7) . . . . ?
C3 C8 S3 C9 81.1(10) . . . . ?
C1 C9 S4 Au1 2.8(11) . . . . ?
S3 C9 S4 Au1 179.3(5) . . . . ?
C18 C10 S5 Au1 -2.5(12) . . . . ?
S6 C10 S5 Au1 172.5(5) . . . . ?
C18 C10 S6 C11 -62.8(12) . . . . ?
S5 C10 S6 C11 122.1(7) . . . . ?
C12 C11 S6 C10 78.9(11) . . . . ?
C10 C18 S7 C17 65.0(12) . . . . ?
S8 C18 S7 C17 -116.8(8) . . . . ?
C12 C17 S7 C18 -84.8(10) . . . . ?
C10 C18 S8 Au1 7.7(12) . . . . ?
S7 C18 S8 Au1 -170.5(6) . . . . ?
C27 C19 S9 Au2 6.5(12) . . . . ?
S10 C19 S9 Au2 -169.7(6) . . . . ?
C27 C19 S10 C20 66.4(13) . . . . ?
S9 C19 S10 C20 -117.5(8) . . . . ?
C21 C20 S10 C19 -80.2(10) . . . . ?
C19 C27 S11 C26 -63.3(12) . . . . ?
S12 C27 S11 C26 119.3(8) . . . . ?
C21 C26 S11 C27 82.1(11) . . . . ?
C19 C27 S12 Au2 -5.4(13) . . . . ?
S11 C27 S12 Au2 172.0(6) . . . . ?
C36 C28 S13 Au2 2.6(12) . . . . ?
S14 C28 S13 Au2 -179.6(5) . . . . ?
C36 C28 S14 C29 -69.7(11) . . . . ?
S13 C28 S14 C29 112.4(8) . . . . ?
C30 C29 S14 C28 87.2(10) . . . . ?
C28 C36 S15 C35 68.9(11) . . . . ?
S16 C36 S15 C35 -110.6(8) . . . . ?
C30 C35 S15 C36 -80.0(12) . . . . ?
C28 C36 S16 Au2 4.2(11) . . . . ?
S15 C36 S16 Au2 -176.3(6) . . . . ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1473919'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_date             2016-04-08T10:27:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H12 Au1 S10'
_chemical_formula_sum            'C12 H12 Au S10'
_chemical_formula_weight         673.78
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.2523(5)
_cell_length_b                   12.0142(6)
_cell_length_c                   19.6329(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.125(4)
_cell_angle_gamma                90
_cell_volume                     1921.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7820
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_T_max  0.916

#----------------------------- Remark ------------------------------#
# Tmax and Tmin values correspond to EXPECTED values calculated     #
# from crystal size. In the case of absorption correction performed #
# with SADABS program, Tmax should be given as Tmax_expected and    #
# and Tmin = Tmax * 'relative-correction-factor'.                   #
# SADABS output:                                                    #
# Estimated minimum and maximum transmission:  0.4157  0.7456       #
# The ratio of these values is more reliable than their absolute    #
# values!                                                           #
#-------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_number            27408
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             4605
_reflns_number_gt                3164
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+24.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4605
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.218

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.0551(11) 0.6920(8) 0.5520(5) 0.033(2) Uani 1 1 d . . . . .
C2 C -0.2394(15) 0.75 0.4389(7) 0.027(3) Uani 1 2 d S T P . .
C3 C -0.3312(16) 0.75 0.3751(7) 0.035(3) Uani 1 2 d S T P A .
C4A C -0.461(2) 0.6453(11) 0.2497(6) 0.074(4) Uani 0.59(3) 1 d . . P A 1
H4A1 H -0.4173 0.5863 0.2241 0.089 Uiso 0.59(3) 1 calc R U P A 1
H4A2 H -0.5793 0.6396 0.2408 0.089 Uiso 0.59(3) 1 calc R U P A 1
C5A C -0.415(4) 0.75 0.2236(15) 0.048(6) Uani 0.59(3) 2 d S T P A 1
H5A1 H -0.4555 0.75 0.1744 0.058 Uiso 0.59(3) 2 calc R U P A 1
H5A2 H -0.2958 0.75 0.2284 0.058 Uiso 0.59(3) 2 calc R U P A 1
C4B C -0.461(2) 0.6453(11) 0.2497(6) 0.074(4) Uani 0.41(3) 1 d . . P A 2
H4B1 H -0.3696 0.6269 0.226 0.089 Uiso 0.41(3) 1 calc R U P A 2
H4B2 H -0.5469 0.5917 0.2347 0.089 Uiso 0.41(3) 1 calc R U P A 2
C5B C -0.519(5) 0.75 0.226(2) 0.048(6) Uani 0.41(3) 2 d S T P A 2
H5B1 H -0.635 0.75 0.2296 0.058 Uiso 0.41(3) 2 calc R U P A 2
H5B2 H -0.5141 0.75 0.1768 0.058 Uiso 0.41(3) 2 calc R U P A 2
C6 C 0.3426(12) 0.8060(8) 0.8454(5) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.3200(15) 0.8569(10) 0.9819(6) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.334 0.9179 1.0147 0.062 Uiso 1 1 calc R U . . .
H7B H 0.2047 0.8543 0.9619 0.062 Uiso 1 1 calc R U . . .
C8 C 0.363(2) 0.75 1.0208(9) 0.058(5) Uani 1 2 d S T P . .
H8A H 0.3085 0.75 1.061 0.07 Uiso 1 2 calc R U P . .
H8B H 0.4803 0.75 1.0371 0.07 Uiso 1 2 calc R U P . .
C9 C 0.3450(11) 0.8074(8) 0.4863(5) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.5399(14) 0.75 0.6026(7) 0.020(3) Uani 1 2 d S T P . .
C11 C 0.6300(17) 0.75 0.6620(7) 0.034(3) Uani 1 2 d S T P . .
C12 C 0.7370(16) 0.8555(11) 0.7877(6) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.7989 0.9182 0.8095 0.072 Uiso 1 1 calc R U . . .
H12B H 0.6318 0.8546 0.8038 0.072 Uiso 1 1 calc R U . . .
C13 C 0.828(2) 0.75 0.8113(8) 0.057(5) Uani 1 2 d S T P . .
H13A H 0.932 0.75 0.7945 0.068 Uiso 1 2 calc R U P . .
H13B H 0.8506 0.75 0.8613 0.068 Uiso 1 2 calc R U P . .
C14 C 0.0346(12) 0.6938(9) 0.1851(5) 0.041(2) Uani 1 1 d . . . . .
C15 C -0.1557(16) 0.6421(11) 0.0573(6) 0.063(4) Uani 1 1 d . . . . .
H15A H -0.1819 0.5813 0.0249 0.076 Uiso 1 1 calc R U . . .
H15B H -0.2423 0.6459 0.0854 0.076 Uiso 1 1 calc R U . . .
C16 C -0.157(2) 0.75 0.0166(9) 0.063(5) Uani 1 2 d S T P . .
H16A H -0.0615 0.75 -0.0067 0.075 Uiso 1 2 calc R U P . .
H16B H -0.2533 0.75 -0.0187 0.075 Uiso 1 2 calc R U P . .
S1 S 0.0590(3) 0.6117(2) 0.61430(14) 0.0379(6) Uani 1 1 d . . . . .
S2 S -0.1761(3) 0.6283(2) 0.48340(13) 0.0357(6) Uani 1 1 d . . . . .
S3 S -0.3933(4) 0.6219(3) 0.33937(15) 0.0553(8) Uani 1 1 d . . . . .
S4 S 0.2463(3) 0.8846(2) 0.77481(14) 0.0417(6) Uani 1 1 d . . . . .
S5 S 0.4377(4) 0.8882(2) 0.91338(14) 0.0466(7) Uani 1 1 d . . . . .
S6 S 0.2326(3) 0.8885(2) 0.42379(13) 0.0373(6) Uani 1 1 d . . . . .
S7 S 0.4675(3) 0.8721(2) 0.55438(13) 0.0352(6) Uani 1 1 d . . . . .
S8 S 0.7014(4) 0.8777(3) 0.69536(15) 0.0483(7) Uani 1 1 d . . . . .
S9 S 0.0508(4) 0.6160(2) 0.26167(14) 0.0417(6) Uani 1 1 d . . . . .
S10 S 0.0333(4) 0.6097(3) 0.11256(15) 0.0525(8) Uani 1 1 d . . . . .
Au1 Au 0.15813(6) 0.75 0.69356(3) 0.03086(16) Uani 1 2 d S T P . .
Au2 Au 0.13650(6) 0.75 0.34382(3) 0.03181(16) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C1 1.394(19) 4_575 ?
C1 S1 1.717(10) . ?
C1 S2 1.723(10) . ?
C2 C3 1.357(19) . ?
C2 S2 1.741(7) 4_575 ?
C2 S2 1.741(7) . ?
C3 S3 1.734(7) . ?
C3 S3 1.734(7) 4_575 ?
C4A C5A 1.43(2) . ?
C4A S3 1.782(12) . ?
C4A H4A1 0.97 . ?
C4A H4A2 0.97 . ?
C5A C4A 1.43(2) 4_575 ?
C5A H5A1 0.97 . ?
C5A H5A2 0.97 . ?
C4B C5B 1.40(2) . ?
C4B S3 1.782(12) . ?
C4B H4B1 0.97 . ?
C4B H4B2 0.97 . ?
C5B C4B 1.40(2) 4_575 ?
C5B H5B1 0.97 . ?
C5B H5B2 0.97 . ?
C6 C6 1.34(2) 4_575 ?
C6 S5 1.744(10) . ?
C6 S4 1.759(10) . ?
C7 C8 1.508(15) . ?
C7 S5 1.819(11) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C7 1.508(15) 4_575 ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C9 1.380(19) 4_575 ?
C9 S6 1.719(10) . ?
C9 S7 1.727(10) . ?
C10 C11 1.278(18) . ?
C10 S7 1.796(8) . ?
C10 S7 1.796(8) 4_575 ?
C11 S8 1.735(7) . ?
C11 S8 1.735(7) 4_575 ?
C12 C13 1.507(15) . ?
C12 S8 1.810(11) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C12 1.507(15) 4_575 ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C14 1.35(2) 4_575 ?
C14 S10 1.745(10) . ?
C14 S9 1.757(10) . ?
C15 C16 1.522(16) . ?
C15 S10 1.795(13) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 C15 1.522(16) 4_575 ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
S1 Au1 2.334(3) . ?
S4 Au1 2.307(3) . ?
S6 Au2 2.338(3) . ?
S9 Au2 2.309(3) . ?
Au1 S4 2.307(3) 4_575 ?
Au1 S1 2.334(3) 4_575 ?
Au2 S9 2.309(3) 4_575 ?
Au2 S6 2.338(3) 4_575 ?

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 C1 S1 124.2(3) 4_575 . ?
C1 C1 S2 116.4(3) 4_575 . ?
S1 C1 S2 119.5(6) . . ?
C3 C2 S2 122.8(4) . 4_575 ?
C3 C2 S2 122.8(4) . . ?
S2 C2 S2 114.3(7) 4_575 . ?
C2 C3 S3 117.3(4) . . ?
C2 C3 S3 117.3(4) . 4_575 ?
S3 C3 S3 125.0(9) . 4_575 ?
C5A C4A S3 115.7(14) . . ?
C5A C4A H4A1 108.4 . . ?
S3 C4A H4A1 108.4 . . ?
C5A C4A H4A2 108.4 . . ?
S3 C4A H4A2 108.4 . . ?
H4A1 C4A H4A2 107.4 . . ?
C4A C5A C4A 123(2) . 4_575 ?
C4A C5A H5A1 106.6 . . ?
C4A C5A H5A1 106.6 4_575 . ?
C4A C5A H5A2 106.6 . . ?
C4A C5A H5A2 106.6 4_575 . ?
H5A1 C5A H5A2 106.6 . . ?
C5B C4B S3 120.6(18) . . ?
C5B C4B H4B1 107.2 . . ?
S3 C4B H4B1 107.2 . . ?
C5B C4B H4B2 107.2 . . ?
S3 C4B H4B2 107.2 . . ?
H4B1 C4B H4B2 106.8 . . ?
C4B C5B C4B 128(3) . 4_575 ?
C4B C5B H5B1 105.4 . . ?
C4B C5B H5B1 105.4 4_575 . ?
C4B C5B H5B2 105.4 . . ?
C4B C5B H5B2 105.4 4_575 . ?
H5B1 C5B H5B2 106 . . ?
C6 C6 S5 124.5(3) 4_575 . ?
C6 C6 S4 122.5(3) 4_575 . ?
S5 C6 S4 113.0(6) . . ?
C8 C7 S5 116.1(10) . . ?
C8 C7 H7A 108.3 . . ?
S5 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
S5 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C7 116.9(15) . 4_575 ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8A 108.1 4_575 . ?
C7 C8 H8B 108.1 . . ?
C7 C8 H8B 108.1 4_575 . ?
H8A C8 H8B 107.3 . . ?
C9 C9 S6 124.5(3) 4_575 . ?
C9 C9 S7 116.7(3) 4_575 . ?
S6 C9 S7 118.8(6) . . ?
C11 C10 S7 125.2(3) . . ?
C11 C10 S7 125.2(3) . 4_575 ?
S7 C10 S7 109.5(7) . 4_575 ?
C10 C11 S8 117.3(4) . . ?
C10 C11 S8 117.3(4) . 4_575 ?
S8 C11 S8 124.4(8) . 4_575 ?
C13 C12 S8 115.2(10) . . ?
C13 C12 H12A 108.5 . . ?
S8 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
S8 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C12 114.5(15) 4_575 . ?
C12 C13 H13A 108.6 4_575 . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 4_575 . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C14 S10 125.4(4) 4_575 . ?
C14 C14 S9 122.2(4) 4_575 . ?
S10 C14 S9 112.3(6) . . ?
C16 C15 S10 115.7(10) . . ?
C16 C15 H15A 108.4 . . ?
S10 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
S10 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C15 116.8(16) 4_575 . ?
C15 C16 H16A 108.1 4_575 . ?
C15 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 4_575 . ?
C15 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C1 S1 Au1 99.8(3) . . ?
C1 S2 C2 96.3(5) . . ?
C3 S3 C4B 106.6(6) . . ?
C3 S3 C4A 106.6(6) . . ?
C6 S4 Au1 102.8(4) . . ?
C6 S5 C7 102.7(5) . . ?
C9 S6 Au2 99.4(3) . . ?
C9 S7 C10 98.4(5) . . ?
C11 S8 C12 103.9(6) . . ?
C14 S9 Au2 101.5(4) . . ?
C14 S10 C15 105.0(6) . . ?
S4 Au1 S4 89.04(13) 4_575 . ?
S4 Au1 S1 90.04(10) 4_575 . ?
S4 Au1 S1 177.30(10) . . ?
S4 Au1 S1 177.30(10) 4_575 4_575 ?
S4 Au1 S1 90.04(10) . 4_575 ?
S1 Au1 S1 90.78(13) . 4_575 ?
S9 Au2 S9 88.43(14) . 4_575 ?
S9 Au2 S6 177.26(10) . . ?
S9 Au2 S6 90.37(10) 4_575 . ?
S9 Au2 S6 90.37(9) . 4_575 ?
S9 Au2 S6 177.26(10) 4_575 4_575 ?
S6 Au2 S6 90.72(13) . 4_575 ?

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
S2 C2 C3 S3 -176.8(7) 4_575 . . . ?
S2 C2 C3 S3 2.9(16) . . . . ?
S2 C2 C3 S3 -2.9(16) 4_575 . . 4_575 ?
S2 C2 C3 S3 176.8(7) . . . 4_575 ?
S3 C4A C5A C4A -59(3) . . . 4_575 ?
S3 C4B C5B C4B 38(5) . . . 4_575 ?
S5 C7 C8 C7 -69.1(18) . . . 4_575 ?
S7 C10 C11 S8 -5.5(16) . . . . ?
S7 C10 C11 S8 174.0(6) 4_575 . . . ?
S7 C10 C11 S8 -174.0(6) . . . 4_575 ?
S7 C10 C11 S8 5.4(16) 4_575 . . 4_575 ?
S8 C12 C13 C12 -64.5(18) . . . 4_575 ?
S10 C15 C16 C15 -71(2) . . . 4_575 ?
C1 C1 S1 Au1 8.1(3) 4_575 . . . ?
S2 C1 S1 Au1 -173.2(5) . . . . ?
C1 C1 S2 C2 3.6(5) 4_575 . . . ?
S1 C1 S2 C2 -175.3(7) . . . . ?
C3 C2 S2 C1 174.4(11) . . . . ?
S2 C2 S2 C1 -5.9(8) 4_575 . . . ?
C2 C3 S3 C4B -164.8(11) . . . . ?
S3 C3 S3 C4B 21.8(12) 4_575 . . . ?
C2 C3 S3 C4A -164.8(11) . . . . ?
S3 C3 S3 C4A 21.8(12) 4_575 . . . ?
C5B C4B S3 C3 -26(3) . . . . ?
C5A C4A S3 C3 14.5(18) . . . . ?
C6 C6 S4 Au1 -4.4(3) 4_575 . . . ?
S5 C6 S4 Au1 175.0(4) . . . . ?
C6 C6 S5 C7 -65.6(5) 4_575 . . . ?
S4 C6 S5 C7 115.0(6) . . . . ?
C8 C7 S5 C6 80.1(11) . . . . ?
C9 C9 S6 Au2 -8.4(3) 4_575 . . . ?
S7 C9 S6 Au2 171.6(5) . . . . ?
C9 C9 S7 C10 -3.3(4) 4_575 . . . ?
S6 C9 S7 C10 176.7(6) . . . . ?
C11 C10 S7 C9 -175.4(11) . . . . ?
S7 C10 S7 C9 5.1(7) 4_575 . . . ?
C10 C11 S8 C12 154.9(11) . . . . ?
S8 C11 S8 C12 -37.5(11) 4_575 . . . ?
C13 C12 S8 C11 46.2(12) . . . . ?
C14 C14 S9 Au2 -14.4(3) 4_575 . . . ?
S10 C14 S9 Au2 161.5(4) . . . . ?
C14 C14 S10 C15 -62.2(6) 4_575 . . . ?
S9 C14 S10 C15 122.1(6) . . . . ?
C16 C15 S10 C14 78.2(12) . . . . ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1473920'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_date             2016-04-07T14:42:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H36 N, Au1 C14 H20 S8'
_chemical_formula_sum            'C30 H56 Au N S8'
_chemical_formula_weight         884.2
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.6322(6)
_cell_length_b                   13.9463(4)
_cell_length_c                   20.5620(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.230(2)
_cell_angle_gamma                90
_cell_volume                     3834.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8744
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_T_max  0.680

#----------------------------- Remark ------------------------------------#
# SADABS output:                                                          #
# Estimated minimum and maximum transmission:  0.4442  0.7456             #
# The ratio of these values is more reliable than their absolute values!  #
#-------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_ub_11      -0.070596
_diffrn_orient_matrix_ub_12      -0.010543
_diffrn_orient_matrix_ub_13      -0.023489
_diffrn_orient_matrix_ub_21      -0.024272
_diffrn_orient_matrix_ub_22      0.017902
_diffrn_orient_matrix_ub_23      0.041236
_diffrn_orient_matrix_ub_31      -0.004514
_diffrn_orient_matrix_ub_32      0.068627
_diffrn_orient_matrix_ub_33      -0.014365
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_number            27810
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.909
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.831
_reflns_Friedel_coverage         0.78
_reflns_number_total             15961
_reflns_number_gt                13745
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.0562P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15961
_refine_ls_number_parameters     697
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_restrained_S_all      0.743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(4)
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.0770(6) 0.0686(6) 0.1219(4) 0.0217(19) Uani 1 1 d . . . . .
C2 C -0.2341(8) -0.0574(6) 0.1352(4) 0.0310(16) Uani 1 1 d . . . . .
H2 H -0.1795 -0.1037 0.1371 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2480(7) -0.0367(7) 0.2061(4) 0.030(2) Uani 1 1 d . . . . .
H3A H -0.3 0.0114 0.2038 0.036 Uiso 1 1 calc R U . . .
H3B H -0.2725 -0.0948 0.2235 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1568(8) -0.0023(6) 0.2560(4) 0.029(2) Uani 1 1 d . . . . .
H4 H -0.1781 -0.0005 0.2989 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0409(7) 0.1034(7) 0.1834(4) 0.024(2) Uani 1 1 d . . . . .
C6 C -0.3291(7) -0.1006(6) 0.0943(4) 0.0310(16) Uani 1 1 d . . . . .
H6A H -0.3192 -0.1131 0.0501 0.047 Uiso 1 1 calc R U . . .
H6B H -0.3444 -0.1594 0.1143 0.047 Uiso 1 1 calc R U . . .
H6C H -0.3835 -0.0563 0.0926 0.047 Uiso 1 1 calc R U . . .
C7 C -0.0688(8) -0.0712(7) 0.2654(4) 0.039(3) Uani 1 1 d . . . . .
H7A H -0.0144 -0.0452 0.2972 0.058 Uiso 1 1 calc R U . . .
H7B H -0.0885 -0.1318 0.281 0.058 Uiso 1 1 calc R U . . .
H7C H -0.0479 -0.0802 0.2238 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3870(7) 0.1157(6) 0.1185(4) 0.0223(19) Uani 1 1 d . . . . .
C9 C 0.5407(7) 0.2335(7) 0.0940(5) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.6042 0.2612 0.1166 0.04 Uiso 1 1 calc R U . . .
C10 C 0.5585(7) 0.2016(7) 0.0262(4) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.6096 0.1523 0.0332 0.037 Uiso 1 1 calc R U . . .
H10B H 0.5853 0.2558 0.0058 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4689(7) 0.1629(7) -0.0233(4) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.4141 0.2094 -0.0271 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3494(6) 0.0787(7) 0.0582(4) 0.0229(18) Uani 1 1 d . . . . .
C13 C 0.4654(8) 0.3129(7) 0.0901(5) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.4573 0.3298 0.134 0.058 Uiso 1 1 calc R U . . .
H13B H 0.4883 0.3677 0.0691 0.058 Uiso 1 1 calc R U . . .
H13C H 0.4024 0.2918 0.0647 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4950(8) 0.1491(8) -0.0925(5) 0.050(3) Uani 1 1 d . . . . .
H14A H 0.4376 0.1248 -0.1227 0.075 Uiso 1 1 calc R U . . .
H14B H 0.5144 0.2095 -0.1085 0.075 Uiso 1 1 calc R U . . .
H14C H 0.5492 0.1043 -0.0895 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1311(7) 0.6132(6) 0.3699(4) 0.023(2) Uani 1 1 d . . . . .
C16 C -0.0216(7) 0.7303(6) 0.4043(4) 0.0235(19) Uani 1 1 d . . . . .
H16 H -0.0819 0.7654 0.3836 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0491(7) 0.6795(6) 0.4648(4) 0.027(2) Uani 1 1 d . . . . .
H17A H -0.1026 0.6345 0.4488 0.033 Uiso 1 1 calc R U . . .
H17B H -0.0756 0.7273 0.491 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0348(7) 0.6249(6) 0.5112(4) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.0924 0.6675 0.5243 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1586(6) 0.5595(6) 0.4251(4) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.0581(8) 0.8055(6) 0.4226(4) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.072 0.8345 0.3831 0.05 Uiso 1 1 calc R U . . .
H20B H 0.0353 0.8537 0.4496 0.05 Uiso 1 1 calc R U . . .
H20C H 0.1179 0.7763 0.447 0.05 Uiso 1 1 calc R U . . .
C21 C -0.0030(7) 0.5924(8) 0.5734(4) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.0493 0.5584 0.6023 0.063 Uiso 1 1 calc R U . . .
H21B H -0.022 0.6475 0.596 0.063 Uiso 1 1 calc R U . . .
H21C H -0.0598 0.5511 0.5606 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5948(7) 0.5382(6) 0.3779(4) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.7519(7) 0.4152(6) 0.3535(4) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.6951 0.372 0.339 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7792(7) 0.4621(7) 0.2922(4) 0.031(2) Uani 1 1 d . . . . .
H24A H 0.8314 0.5088 0.3072 0.037 Uiso 1 1 calc R U . . .
H24B H 0.8075 0.4131 0.2679 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6956(8) 0.5122(6) 0.2439(4) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.7244 0.528 0.2051 0.039 Uiso 1 1 calc R U . . .
S1 S 0.00086(18) 0.03654(16) 0.06628(10) 0.0233(5) Uani 1 1 d . . . . .
S2 S -0.20548(18) 0.04872(16) 0.09014(10) 0.0256(5) Uani 1 1 d . . . . .
S3 S -0.1186(2) 0.12212(16) 0.24102(11) 0.0287(5) Uani 1 1 d . . . . .
S4 S 0.08573(19) 0.12463(17) 0.21306(11) 0.0299(6) Uani 1 1 d . . . . .
S5 S 0.31055(18) 0.14807(16) 0.17454(10) 0.0258(5) Uani 1 1 d . . . . .
S6 S 0.51469(19) 0.13603(17) 0.14739(11) 0.0314(6) Uani 1 1 d . . . . .
S7 S 0.4237(2) 0.04653(18) -0.00025(12) 0.0324(6) Uani 1 1 d . . . . .
S8 S 0.22201(18) 0.05703(16) 0.02845(10) 0.0265(5) Uani 1 1 d . . . . .
S9 S 0.21473(18) 0.65388(16) 0.32215(10) 0.0231(5) Uani 1 1 d . . . . .
S10 S 0.00531(18) 0.64863(17) 0.34008(10) 0.0272(5) Uani 1 1 d . . . . .
S11 S 0.07520(19) 0.51556(16) 0.47382(11) 0.0294(5) Uani 1 1 d . . . . .
S12 S 0.28287(18) 0.52533(16) 0.45554(10) 0.0239(5) Uani 1 1 d . . . . .
S13 S 0.50598(18) 0.49836(16) 0.42304(10) 0.0249(5) Uani 1 1 d . . . . .
S14 S 0.71771(18) 0.50208(17) 0.41238(11) 0.0282(5) Uani 1 1 d . . . . .
S15 S 0.65773(19) 0.62801(16) 0.27476(11) 0.0278(5) Uani 1 1 d . . . . .
S16 S 0.44755(19) 0.63163(17) 0.29122(10) 0.0281(5) Uani 1 1 d . . . . .
Au1 Au 0.15492(2) 0.09255(2) 0.12107(2) 0.02069(9) Uani 1 1 d . . . . .
Au2 Au 0.36228(2) 0.57823(2) 0.37203(2) 0.01922(9) Uani 1 1 d . . . . .
C26 C 0.5700(6) 0.5938(7) 0.3224(4) 0.0235(19) Uani 1 1 d . . . . .
C27 C 0.8382(8) 0.3576(7) 0.3915(5) 0.041(3) Uani 1 1 d . . . . .
H27A H 0.8189 0.329 0.4296 0.061 Uiso 1 1 calc R U . . .
H27B H 0.856 0.3081 0.3634 0.061 Uiso 1 1 calc R U . . .
H27C H 0.8946 0.399 0.4056 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6070(8) 0.4487(7) 0.2181(4) 0.042(3) Uani 1 1 d . . . . .
H28A H 0.5576 0.4845 0.1882 0.063 Uiso 1 1 calc R U . . .
H28B H 0.6283 0.3949 0.1952 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5788 0.4261 0.2546 0.063 Uiso 1 1 calc R U . . .
C29 C -0.2373(9) 0.2437(7) 0.8460(5) 0.0503(16) Uani 1 1 d . . . . .
H29A H -0.2599 0.2045 0.807 0.06 Uiso 1 1 calc R U . . .
H29B H -0.2916 0.2475 0.8702 0.06 Uiso 1 1 calc R U . . .
C30 C -0.2154(10) 0.3399(7) 0.8249(5) 0.0503(16) Uani 1 1 d . . . . .
H30A H -0.1594 0.3379 0.8021 0.06 Uiso 1 1 calc R U . . .
H30B H -0.198 0.3817 0.8631 0.06 Uiso 1 1 calc R U . . .
C31 C -0.3125(10) 0.3792(8) 0.7763(5) 0.0503(16) Uani 1 1 d . . . . .
H31A H -0.2982 0.4435 0.7628 0.06 Uiso 1 1 calc R U . . .
H31B H -0.3241 0.3395 0.7368 0.06 Uiso 1 1 calc R U . . .
C32 C -0.4045(10) 0.3827(7) 0.8016(5) 0.0503(16) Uani 1 1 d . . . . .
H32A H -0.4573 0.4075 0.768 0.075 Uiso 1 1 calc R U . . .
H32B H -0.4216 0.3193 0.8138 0.075 Uiso 1 1 calc R U . . .
H32C H -0.3955 0.4237 0.8398 0.075 Uiso 1 1 calc R U . . .
C33 C -0.0621(7) 0.1772(6) 0.8523(4) 0.029(2) Uani 1 1 d . . . . .
H33A H -0.0908 0.1519 0.8089 0.035 Uiso 1 1 calc R U . . .
H33B H -0.0318 0.2385 0.846 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0186(7) 0.1096(7) 0.8858(4) 0.030(2) Uani 1 1 d . . . . .
H34A H -0.0098 0.0462 0.8882 0.036 Uiso 1 1 calc R U . . .
H34B H 0.0438 0.1314 0.9307 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1046(7) 0.1037(6) 0.8487(4) 0.030(2) Uani 1 1 d . . . . .
H35A H 0.1498 0.0532 0.8682 0.035 Uiso 1 1 calc R U . . .
H35B H 0.0782 0.086 0.803 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1628(8) 0.1954(6) 0.8495(5) 0.047(3) Uani 1 1 d . . . . .
H36A H 0.2157 0.1866 0.8253 0.07 Uiso 1 1 calc R U . . .
H36B H 0.1191 0.2455 0.8292 0.07 Uiso 1 1 calc R U . . .
H36C H 0.1908 0.2126 0.8944 0.07 Uiso 1 1 calc R U . . .
C37 C -0.1047(7) 0.2526(6) 0.9518(4) 0.027(2) Uani 1 1 d . . . . .
H37A H -0.0783 0.3119 0.9375 0.032 Uiso 1 1 calc R U . . .
H37B H -0.049 0.2177 0.9778 0.032 Uiso 1 1 calc R U . . .
C38 C -0.1777(7) 0.2779(6) 0.9972(4) 0.028(2) Uani 1 1 d . . . . .
H38A H -0.2106 0.2202 1.0084 0.033 Uiso 1 1 calc R U . . .
H38B H -0.2285 0.3214 0.9745 0.033 Uiso 1 1 calc R U . . .
C39 C -0.1200(7) 0.3252(6) 1.0607(4) 0.026(2) Uani 1 1 d . . . . .
H39A H -0.0641 0.2847 1.0801 0.032 Uiso 1 1 calc R U . . .
H39B H -0.0935 0.3863 1.0496 0.032 Uiso 1 1 calc R U . . .
C40 C -0.1865(8) 0.3413(7) 1.1112(4) 0.034(2) Uani 1 1 d . . . . .
H40A H -0.1481 0.3709 1.1501 0.051 Uiso 1 1 calc R U . . .
H40B H -0.2413 0.3823 1.0924 0.051 Uiso 1 1 calc R U . . .
H40C H -0.2119 0.2809 1.1229 0.051 Uiso 1 1 calc R U . . .
C41 C -0.1861(7) 0.1000(6) 0.9110(4) 0.028(2) Uani 1 1 d . . . . .
H41A H -0.2414 0.1139 0.933 0.034 Uiso 1 1 calc R U . . .
H41B H -0.134 0.0701 0.9436 0.034 Uiso 1 1 calc R U . . .
C42 C -0.2225(8) 0.0262(7) 0.8557(4) 0.040(3) Uani 1 1 d . . . . .
H42A H -0.1695 0.0139 0.8314 0.048 Uiso 1 1 calc R U . . .
H42B H -0.2793 0.0522 0.8249 0.048 Uiso 1 1 calc R U . . .
C43 C -0.2529(9) -0.0682(7) 0.8849(5) 0.044(3) Uani 1 1 d . . . . .
H43A H -0.2983 -0.0535 0.9144 0.053 Uiso 1 1 calc R U . . .
H43B H -0.2891 -0.1071 0.849 0.053 Uiso 1 1 calc R U . . .
C44 C -0.1693(10) -0.1247(8) 0.9215(6) 0.057(3) Uani 1 1 d . . . . .
H44A H -0.1946 -0.1822 0.938 0.086 Uiso 1 1 calc R U . . .
H44B H -0.1247 -0.1414 0.8925 0.086 Uiso 1 1 calc R U . . .
H44C H -0.1339 -0.0877 0.958 0.086 Uiso 1 1 calc R U . . .
C45 C 0.3083(7) 0.2802(6) 1.3582(4) 0.024(2) Uani 1 1 d . . . . .
H45A H 0.326 0.2694 1.3153 0.029 Uiso 1 1 calc R U . . .
H45B H 0.3426 0.3378 1.3768 0.029 Uiso 1 1 calc R U . . .
C46 C 0.1963(7) 0.2978(6) 1.3476(4) 0.028(2) Uani 1 1 d . . . . .
H46A H 0.1794 0.3246 1.3875 0.034 Uiso 1 1 calc R U . . .
H46B H 0.1607 0.2376 1.338 0.034 Uiso 1 1 calc R U . . .
C47 C 0.1652(8) 0.3677(6) 1.2893(4) 0.030(2) Uani 1 1 d . . . . .
H47A H 0.1818 0.3401 1.2495 0.036 Uiso 1 1 calc R U . . .
H47B H 0.2023 0.4271 1.2987 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0530(8) 0.3890(7) 1.2774(5) 0.040(3) Uani 1 1 d . . . . .
H48A H 0.0358 0.4327 1.2409 0.061 Uiso 1 1 calc R U . . .
H48B H 0.0162 0.3304 1.2674 0.061 Uiso 1 1 calc R U . . .
H48C H 0.0367 0.4173 1.3165 0.061 Uiso 1 1 calc R U . . .
C49 C 0.3142(7) 0.2018(6) 1.4695(4) 0.029(2) Uani 1 1 d . . . . .
H49A H 0.3286 0.1407 1.4918 0.035 Uiso 1 1 calc R U . . .
H49B H 0.2423 0.2106 1.4613 0.035 Uiso 1 1 calc R U . . .
C50 C 0.3615(8) 0.2800(6) 1.5161(4) 0.028(2) Uani 1 1 d . . . . .
H50A H 0.3653 0.3385 1.4912 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4291 0.2614 1.5364 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3018(7) 0.2986(6) 1.5699(4) 0.031(2) Uani 1 1 d . . . . .
H51A H 0.2382 0.3273 1.5501 0.037 Uiso 1 1 calc R U . . .
H51B H 0.2882 0.2379 1.5894 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3554(10) 0.3635(7) 1.6235(5) 0.054(3) Uani 1 1 d . . . . .
H52A H 0.3148 0.3731 1.6562 0.08 Uiso 1 1 calc R U . . .
H52B H 0.4178 0.3349 1.6439 0.08 Uiso 1 1 calc R U . . .
H52C H 0.3678 0.4242 1.6046 0.08 Uiso 1 1 calc R U . . .
C53 C 0.4604(6) 0.1982(6) 1.4154(4) 0.0240(19) Uani 1 1 d . . . . .
H53A H 0.4825 0.2604 1.4337 0.029 Uiso 1 1 calc R U . . .
H53B H 0.4856 0.1505 1.4489 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5086(7) 0.1801(7) 1.3556(4) 0.029(2) Uani 1 1 d . . . . .
H54A H 0.4858 0.1193 1.3352 0.034 Uiso 1 1 calc R U . . .
H54B H 0.4901 0.2305 1.323 0.034 Uiso 1 1 calc R U . . .
C55 C 0.6212(7) 0.1784(7) 1.3793(4) 0.032(2) Uani 1 1 d . . . . .
H55A H 0.6379 0.1304 1.4138 0.038 Uiso 1 1 calc R U . . .
H55B H 0.6428 0.2402 1.3986 0.038 Uiso 1 1 calc R U . . .
C56 C 0.6773(8) 0.1566(7) 1.3244(5) 0.043(3) Uani 1 1 d . . . . .
H56A H 0.7478 0.1564 1.3421 0.065 Uiso 1 1 calc R U . . .
H56B H 0.6573 0.0949 1.3058 0.065 Uiso 1 1 calc R U . . .
H56C H 0.6622 0.2047 1.2905 0.065 Uiso 1 1 calc R U . . .
C57 C 0.3051(7) 0.1029(6) 1.3691(4) 0.0258(19) Uani 1 1 d . . . . .
H57A H 0.2343 0.099 1.37 0.031 Uiso 1 1 calc R U . . .
H57B H 0.3115 0.1059 1.323 0.031 Uiso 1 1 calc R U . . .
C58 C 0.3561(8) 0.0108(6) 1.3997(5) 0.030(2) Uani 1 1 d . . . . .
H58A H 0.4048 -0.0094 1.3739 0.036 Uiso 1 1 calc R U . . .
H58B H 0.392 0.025 1.4442 0.036 Uiso 1 1 calc R U . . .
C59 C 0.2849(8) -0.0716(6) 1.4033(4) 0.031(2) Uani 1 1 d . . . . .
H59A H 0.2492 -0.0872 1.359 0.037 Uiso 1 1 calc R U . . .
H59B H 0.2363 -0.0527 1.4296 0.037 Uiso 1 1 calc R U . . .
C60 C 0.3413(8) -0.1590(6) 1.4340(5) 0.039(3) Uani 1 1 d . . . . .
H60A H 0.2951 -0.2104 1.4359 0.059 Uiso 1 1 calc R U . . .
H60B H 0.3888 -0.1783 1.4076 0.059 Uiso 1 1 calc R U . . .
H60C H 0.376 -0.1439 1.4781 0.059 Uiso 1 1 calc R U . . .
N1 N -0.1464(6) 0.1936(6) 0.8906(4) 0.0293(19) Uani 1 1 d . . . . .
N2 N 0.3465(6) 0.1960(5) 1.4033(3) 0.0223(17) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C5 1.354(11) . ?
C1 S2 1.768(9) . ?
C1 S1 1.763(7) . ?
C2 C6 1.524(13) . ?
C2 C3 1.535(11) . ?
C2 S2 1.828(9) . ?
C2 H2 0.98 . ?
C3 C4 1.527(13) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C7 1.520(13) . ?
C4 S3 1.855(9) . ?
C4 H4 0.98 . ?
C5 S3 1.755(8) . ?
C5 S4 1.741(9) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C12 1.348(11) . ?
C8 S6 1.750(9) . ?
C8 S5 1.756(8) . ?
C9 C10 1.527(12) . ?
C9 C13 1.502(13) . ?
C9 S6 1.824(10) . ?
C9 H9 0.98 . ?
C10 C11 1.528(12) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C14 1.546(11) . ?
C11 S7 1.831(9) . ?
C11 H11 0.98 . ?
C12 S8 1.752(9) . ?
C12 S7 1.774(7) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C19 1.351(11) . ?
C15 S9 1.738(8) . ?
C15 S10 1.775(9) . ?
C16 C20 1.504(13) . ?
C16 C17 1.541(11) . ?
C16 S10 1.834(8) . ?
C16 H16 0.98 . ?
C17 C18 1.540(12) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C21 1.536(10) . ?
C18 S11 1.839(8) . ?
C18 H18 0.98 . ?
C19 S12 1.754(9) . ?
C19 S11 1.765(8) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C26 1.366(12) . ?
C22 S14 1.761(9) . ?
C22 S13 1.753(8) . ?
C23 C27 1.511(13) . ?
C23 C24 1.528(11) . ?
C23 S14 1.836(8) . ?
C23 H23 0.98 . ?
C24 C25 1.527(13) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C28 1.508(13) . ?
C25 S15 1.846(9) . ?
C25 H25 0.98 . ?
S1 Au1 2.317(2) . ?
S4 Au1 2.316(2) . ?
S5 Au1 2.324(2) . ?
S8 Au1 2.321(2) . ?
S9 Au2 2.325(2) . ?
S12 Au2 2.321(2) . ?
S13 Au2 2.319(2) . ?
S15 C26 1.754(8) . ?
S16 C26 1.749(9) . ?
S16 Au2 2.328(2) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 C30 1.459(14) . ?
C29 N1 1.557(13) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.593(15) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.448(16) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 C34 1.509(12) . ?
C33 N1 1.531(10) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C35 1.520(11) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.504(12) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 N1 1.519(11) . ?
C37 C38 1.531(11) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 C39 1.535(11) . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
C39 C40 1.521(11) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 N1 1.505(11) . ?
C41 C42 1.542(11) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 C43 1.537(14) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 C44 1.468(15) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 N2 1.524(10) . ?
C45 C46 1.519(12) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 C47 1.539(11) . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 C48 1.530(14) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 N2 1.511(10) . ?
C49 C50 1.512(11) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 C51 1.517(11) . ?
C50 H50A 0.97 . ?
C50 H50B 0.97 . ?
C51 C52 1.502(13) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.523(10) . ?
C53 N2 1.525(11) . ?
C53 H53A 0.97 . ?
C53 H53B 0.97 . ?
C54 C55 1.517(12) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C55 C56 1.513(11) . ?
C55 H55A 0.97 . ?
C55 H55B 0.97 . ?
C56 H56A 0.96 . ?
C56 H56B 0.96 . ?
C56 H56C 0.96 . ?
C57 C58 1.537(12) . ?
C57 N2 1.531(11) . ?
C57 H57A 0.97 . ?
C57 H57B 0.97 . ?
C58 C59 1.515(12) . ?
C58 H58A 0.97 . ?
C58 H58B 0.97 . ?
C59 C60 1.512(12) . ?
C59 H59A 0.97 . ?
C59 H59B 0.97 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?

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
C5 C1 S2 123.7(6) . . ?
C5 C1 S1 122.8(7) . . ?
S2 C1 S1 113.5(4) . . ?
C6 C2 C3 110.5(8) . . ?
C6 C2 S2 106.4(6) . . ?
C3 C2 S2 114.0(6) . . ?
C6 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
S2 C2 H2 108.6 . . ?
C4 C3 C2 117.5(8) . . ?
C4 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 C7 114.0(8) . . ?
C3 C4 S3 113.6(6) . . ?
C7 C4 S3 111.8(7) . . ?
C3 C4 H4 105.5 . . ?
C7 C4 H4 105.5 . . ?
S3 C4 H4 105.5 . . ?
C1 C5 S3 121.7(7) . . ?
C1 C5 S4 122.9(6) . . ?
S3 C5 S4 115.2(5) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 S6 123.3(6) . . ?
C12 C8 S5 122.3(7) . . ?
S6 C8 S5 114.4(5) . . ?
C10 C9 C13 113.2(8) . . ?
C10 C9 S6 114.6(7) . . ?
C13 C9 S6 111.8(7) . . ?
C10 C9 H9 105.4 . . ?
C13 C9 H9 105.4 . . ?
S6 C9 H9 105.4 . . ?
C9 C10 C11 117.5(8) . . ?
C9 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
C11 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 C14 111.1(8) . . ?
C10 C11 S7 114.0(6) . . ?
C14 C11 S7 106.1(7) . . ?
C10 C11 H11 108.5 . . ?
C14 C11 H11 108.5 . . ?
S7 C11 H11 108.5 . . ?
C8 C12 S8 124.1(6) . . ?
C8 C12 S7 123.7(7) . . ?
S8 C12 S7 112.2(4) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 S9 123.4(7) . . ?
C19 C15 S10 122.4(7) . . ?
S9 C15 S10 114.2(5) . . ?
C20 C16 C17 113.3(7) . . ?
C20 C16 S10 112.2(6) . . ?
C17 C16 S10 114.2(6) . . ?
C20 C16 H16 105.4 . . ?
C17 C16 H16 105.4 . . ?
S10 C16 H16 105.4 . . ?
C16 C17 C18 117.3(7) . . ?
C16 C17 H17A 108 . . ?
C18 C17 H17A 108 . . ?
C16 C17 H17B 108 . . ?
C18 C17 H17B 108 . . ?
H17A C17 H17B 107.2 . . ?
C21 C18 C17 109.4(8) . . ?
C21 C18 S11 106.2(6) . . ?
C17 C18 S11 113.5(6) . . ?
C21 C18 H18 109.2 . . ?
C17 C18 H18 109.2 . . ?
S11 C18 H18 109.2 . . ?
C15 C19 S12 122.7(6) . . ?
C15 C19 S11 124.5(7) . . ?
S12 C19 S11 112.8(4) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 S14 124.0(7) . . ?
C26 C22 S13 122.5(7) . . ?
S14 C22 S13 113.4(5) . . ?
C27 C23 C24 111.3(8) . . ?
C27 C23 S14 106.3(6) . . ?
C24 C23 S14 113.3(6) . . ?
C27 C23 H23 108.6 . . ?
C24 C23 H23 108.6 . . ?
S14 C23 H23 108.6 . . ?
C25 C24 C23 117.4(8) . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C28 C25 C24 113.9(8) . . ?
C28 C25 S15 112.1(7) . . ?
C24 C25 S15 113.6(6) . . ?
C28 C25 H25 105.4 . . ?
C24 C25 H25 105.4 . . ?
S15 C25 H25 105.4 . . ?
C1 S1 Au1 101.7(3) . . ?
C1 S2 C2 103.5(4) . . ?
C5 S3 C4 101.5(4) . . ?
C5 S4 Au1 102.4(3) . . ?
C8 S5 Au1 102.0(3) . . ?
C8 S6 C9 102.3(4) . . ?
C12 S7 C11 102.5(4) . . ?
C12 S8 Au1 101.5(3) . . ?
C15 S9 Au2 102.1(3) . . ?
C15 S10 C16 103.8(4) . . ?
C19 S11 C18 103.2(4) . . ?
C19 S12 Au2 101.9(3) . . ?
C22 S13 Au2 102.6(3) . . ?
C22 S14 C23 105.5(4) . . ?
C26 S15 C25 102.8(5) . . ?
C26 S16 Au2 102.4(3) . . ?
S8 Au1 S4 178.62(8) . . ?
S8 Au1 S1 89.65(7) . . ?
S4 Au1 S1 89.28(8) . . ?
S8 Au1 S5 89.43(8) . . ?
S4 Au1 S5 91.64(8) . . ?
S1 Au1 S5 179.07(8) . . ?
S13 Au2 S12 89.27(8) . . ?
S13 Au2 S9 177.91(8) . . ?
S12 Au2 S9 89.00(8) . . ?
S13 Au2 S16 88.93(8) . . ?
S12 Au2 S16 177.83(9) . . ?
S9 Au2 S16 92.82(8) . . ?
C22 C26 S15 122.4(7) . . ?
C22 C26 S16 122.8(6) . . ?
S15 C26 S16 114.8(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 113.7(10) . . ?
C30 C29 H29A 108.8 . . ?
N1 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
N1 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 108.1(10) . . ?
C29 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C32 C31 C30 117.3(9) . . ?
C32 C31 H31A 108 . . ?
C30 C31 H31A 108 . . ?
C32 C31 H31B 108 . . ?
C30 C31 H31B 108 . . ?
H31A C31 H31B 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N1 114.4(7) . . ?
C34 C33 H33A 108.7 . . ?
N1 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
N1 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 111.8(7) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 113.9(7) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 116.6(7) . . ?
N1 C37 H37A 108.1 . . ?
C38 C37 H37A 108.1 . . ?
N1 C37 H37B 108.1 . . ?
C38 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 109.4(8) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 111.7(8) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 117.0(7) . . ?
N1 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
N1 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 110.8(7) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 114.8(10) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 C46 115.3(7) . . ?
N2 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
N2 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 109.3(7) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C48 111.3(8) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 116.6(7) . . ?
N2 C49 H49A 108.1 . . ?
C50 C49 H49A 108.1 . . ?
N2 C49 H49B 108.1 . . ?
C50 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 C51 111.3(8) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108 . . ?
C52 C51 C50 112.6(8) . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N2 116.7(7) . . ?
C54 C53 H53A 108.1 . . ?
N2 C53 H53A 108.1 . . ?
C54 C53 H53B 108.1 . . ?
N2 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C55 C54 C53 108.1(7) . . ?
C55 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C54 C55 C56 113.0(8) . . ?
C54 C55 H55A 109 . . ?
C56 C55 H55A 109 . . ?
C54 C55 H55B 109 . . ?
C56 C55 H55B 109 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N2 115.1(7) . . ?
C58 C57 H57A 108.5 . . ?
N2 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N2 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C57 114.3(8) . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 110.7(9) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C37 N1 C33 108.1(7) . . ?
C37 N1 C41 109.6(6) . . ?
C33 N1 C41 111.2(7) . . ?
C37 N1 C29 111.8(7) . . ?
C33 N1 C29 110.8(7) . . ?
C41 N1 C29 105.4(7) . . ?
C49 N2 C45 112.4(7) . . ?
C49 N2 C53 108.5(7) . . ?
C45 N2 C53 107.5(6) . . ?
C49 N2 C57 108.3(6) . . ?
C45 N2 C57 108.8(6) . . ?
C53 N2 C57 111.4(7) . . ?

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
C6 C2 C3 C4 174.2(8) . . . . ?
S2 C2 C3 C4 -66.1(10) . . . . ?
C2 C3 C4 C7 -58.2(11) . . . . ?
C2 C3 C4 S3 71.5(9) . . . . ?
S2 C1 C5 S3 6.0(12) . . . . ?
S1 C1 C5 S3 -172.8(5) . . . . ?
S2 C1 C5 S4 -178.6(5) . . . . ?
S1 C1 C5 S4 2.6(12) . . . . ?
C13 C9 C10 C11 -60.0(11) . . . . ?
S6 C9 C10 C11 69.8(10) . . . . ?
C9 C10 C11 C14 171.0(8) . . . . ?
C9 C10 C11 S7 -69.3(10) . . . . ?
S6 C8 C12 S8 179.6(5) . . . . ?
S5 C8 C12 S8 -0.8(12) . . . . ?
S6 C8 C12 S7 -0.5(12) . . . . ?
S5 C8 C12 S7 179.1(5) . . . . ?
C20 C16 C17 C18 -60.2(10) . . . . ?
S10 C16 C17 C18 69.9(9) . . . . ?
C16 C17 C18 C21 171.6(8) . . . . ?
C16 C17 C18 S11 -70.0(9) . . . . ?
S9 C15 C19 S12 0.7(11) . . . . ?
S10 C15 C19 S12 -179.2(5) . . . . ?
S9 C15 C19 S11 -178.9(5) . . . . ?
S10 C15 C19 S11 1.2(11) . . . . ?
C27 C23 C24 C25 172.4(8) . . . . ?
S14 C23 C24 C25 -67.9(10) . . . . ?
C23 C24 C25 C28 -55.8(11) . . . . ?
C23 C24 C25 S15 74.2(9) . . . . ?
C5 C1 S1 Au1 -8.4(8) . . . . ?
S2 C1 S1 Au1 172.7(4) . . . . ?
C5 C1 S2 C2 -72.9(8) . . . . ?
S1 C1 S2 C2 106.0(5) . . . . ?
C6 C2 S2 C1 -159.6(6) . . . . ?
C3 C2 S2 C1 78.4(8) . . . . ?
C1 C5 S3 C4 65.4(9) . . . . ?
S4 C5 S3 C4 -110.4(6) . . . . ?
C3 C4 S3 C5 -86.1(7) . . . . ?
C7 C4 S3 C5 44.6(7) . . . . ?
C1 C5 S4 Au1 4.9(8) . . . . ?
S3 C5 S4 Au1 -179.4(4) . . . . ?
C12 C8 S5 Au1 6.7(8) . . . . ?
S6 C8 S5 Au1 -173.7(4) . . . . ?
C12 C8 S6 C9 68.3(9) . . . . ?
S5 C8 S6 C9 -111.4(5) . . . . ?
C10 C9 S6 C8 -82.1(8) . . . . ?
C13 C9 S6 C8 48.4(7) . . . . ?
C8 C12 S7 C11 -67.7(9) . . . . ?
S8 C12 S7 C11 112.2(6) . . . . ?
C10 C11 S7 C12 80.9(7) . . . . ?
C14 C11 S7 C12 -156.5(7) . . . . ?
C8 C12 S8 Au1 -5.6(9) . . . . ?
S7 C12 S8 Au1 174.4(4) . . . . ?
C19 C15 S9 Au2 5.9(8) . . . . ?
S10 C15 S9 Au2 -174.1(4) . . . . ?
C19 C15 S10 C16 66.6(8) . . . . ?
S9 C15 S10 C16 -113.4(5) . . . . ?
C20 C16 S10 C15 49.4(7) . . . . ?
C17 C16 S10 C15 -81.3(7) . . . . ?
C15 C19 S11 C18 -68.4(8) . . . . ?
S12 C19 S11 C18 111.9(5) . . . . ?
C21 C18 S11 C19 -158.2(6) . . . . ?
C17 C18 S11 C19 81.6(7) . . . . ?
C15 C19 S12 Au2 -6.9(8) . . . . ?
S11 C19 S12 Au2 172.8(4) . . . . ?
C26 C22 S13 Au2 -6.6(8) . . . . ?
S14 C22 S13 Au2 171.8(4) . . . . ?
C26 C22 S14 C23 -70.1(9) . . . . ?
S13 C22 S14 C23 111.5(5) . . . . ?
C27 C23 S14 C22 -160.1(7) . . . . ?
C24 C23 S14 C22 77.4(8) . . . . ?
C28 C25 S15 C26 45.5(7) . . . . ?
C24 C25 S15 C26 -85.3(7) . . . . ?
S14 C22 C26 S15 5.3(12) . . . . ?
S13 C22 C26 S15 -176.4(5) . . . . ?
S14 C22 C26 S16 -177.8(5) . . . . ?
S13 C22 C26 S16 0.5(12) . . . . ?
C25 S15 C26 C22 63.4(9) . . . . ?
C25 S15 C26 S16 -113.7(6) . . . . ?
Au2 S16 C26 C22 5.9(9) . . . . ?
Au2 S16 C26 S15 -177.0(4) . . . . ?
N1 C29 C30 C31 176.5(8) . . . . ?
C29 C30 C31 C32 57.1(12) . . . . ?
N1 C33 C34 C35 -174.6(7) . . . . ?
C33 C34 C35 C36 66.4(11) . . . . ?
N1 C37 C38 C39 172.4(7) . . . . ?
C37 C38 C39 C40 -173.3(7) . . . . ?
N1 C41 C42 C43 175.5(8) . . . . ?
C41 C42 C43 C44 -71.1(11) . . . . ?
N2 C45 C46 C47 -166.7(7) . . . . ?
C45 C46 C47 C48 -179.1(7) . . . . ?
N2 C49 C50 C51 162.4(8) . . . . ?
C49 C50 C51 C52 170.3(8) . . . . ?
N2 C53 C54 C55 -176.0(7) . . . . ?
C53 C54 C55 C56 177.5(8) . . . . ?
N2 C57 C58 C59 139.6(8) . . . . ?
C57 C58 C59 C60 -180.0(8) . . . . ?
C38 C37 N1 C33 179.6(7) . . . . ?
C38 C37 N1 C41 -59.1(10) . . . . ?
C38 C37 N1 C29 57.3(10) . . . . ?
C34 C33 N1 C37 70.5(9) . . . . ?
C34 C33 N1 C41 -49.8(11) . . . . ?
C34 C33 N1 C29 -166.6(8) . . . . ?
C42 C41 N1 C37 -174.4(8) . . . . ?
C42 C41 N1 C33 -54.9(11) . . . . ?
C42 C41 N1 C29 65.2(10) . . . . ?
C30 C29 N1 C37 56.7(11) . . . . ?
C30 C29 N1 C33 -63.9(11) . . . . ?
C30 C29 N1 C41 175.7(8) . . . . ?
C50 C49 N2 C45 -69.7(11) . . . . ?
C50 C49 N2 C53 49.1(10) . . . . ?
C50 C49 N2 C57 170.1(8) . . . . ?
C46 C45 N2 C49 -53.1(10) . . . . ?
C46 C45 N2 C53 -172.4(7) . . . . ?
C46 C45 N2 C57 66.9(9) . . . . ?
C54 C53 N2 C49 172.4(7) . . . . ?
C54 C53 N2 C45 -65.8(9) . . . . ?
C54 C53 N2 C57 53.3(9) . . . . ?
C58 C57 N2 C49 -71.7(10) . . . . ?
C58 C57 N2 C45 165.8(8) . . . . ?
C58 C57 N2 C53 47.5(9) . . . . ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1473921'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_date             2016-06-17T11:38:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'2(C18 H24 Au O4 S8), 2(C16 H36 N), C6 H14, 4(C H Cl3)'
_chemical_formula_sum            'C39 H69 Au Cl6 N O4 S8'
_chemical_formula_weight         1282.09
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0845(3)
_cell_length_b                   29.8343(7)
_cell_length_c                   17.4548(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.4120(10)
_cell_angle_gamma                90
_cell_volume                     5590.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.19
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2604

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.878

#----------------------------- Remark ------------------------------------#
# SADABS output:                                                          #
# Estimated minimum and maximum transmission:  0.6133  0.7456             #
# The ratio of these values is more reliable than their absolute values!  #
#-------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.027993
_diffrn_orient_matrix_ub_12      0.030334
_diffrn_orient_matrix_ub_13      0.012829
_diffrn_orient_matrix_ub_21      -0.072907
_diffrn_orient_matrix_ub_22      -0.001796
_diffrn_orient_matrix_ub_23      -0.047048
_diffrn_orient_matrix_ub_31      -0.050768
_diffrn_orient_matrix_ub_32      -0.014147
_diffrn_orient_matrix_ub_33      0.03348
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_number            46609
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.96
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_coverage         0.889
_reflns_number_total             24608
_reflns_number_gt                19652
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+85.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24608
_refine_ls_number_parameters     913
_refine_ls_number_restraints     15
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 7041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.119(4)
_refine_diff_density_max         3.553
_refine_diff_density_min         -6.024
_refine_diff_density_rms         0.192

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.9814(18) 0.0540(10) 0.0696(11) 0.036(4) Uani 1 1 d . . . . .
C2 C 1.2375(16) 0.0460(7) 0.1432(11) 0.024(2) Uani 1 1 d . . . . .
H2A H 1.3183 0.0551 0.1363 0.029 Uiso 1 1 calc R U . . .
H2B H 1.2108 0.0688 0.175 0.029 Uiso 1 1 calc R U . . .
C3 C 1.2530(18) 0.0039(8) 0.1873(12) 0.029(5) Uani 1 1 d . . . . .
C4 C 1.434(2) -0.0267(9) 0.1692(17) 0.047(6) Uani 1 1 d . . . . .
H4 H 1.4589 -0.002 0.1399 0.057 Uiso 1 1 calc R U . . .
C5 C 1.494(2) -0.0675(9) 0.1522(19) 0.070(8) Uani 1 1 d . . . . .
H5A H 1.5832 -0.0638 0.1691 0.104 Uiso 1 1 calc R U . . .
H5B H 1.4697 -0.0923 0.18 0.104 Uiso 1 1 calc R U . . .
H5C H 1.4707 -0.0733 0.0964 0.104 Uiso 1 1 calc R U . . .
C6 C 1.455(2) -0.0126(9) 0.2558(14) 0.048(6) Uani 1 1 d . . . . .
H6 H 1.4592 -0.0397 0.288 0.057 Uiso 1 1 calc R U . . .
C7 C 1.571(2) 0.0132(12) 0.2861(17) 0.078(10) Uani 1 1 d . . . . .
H7A H 1.6411 -0.0047 0.2826 0.117 Uiso 1 1 calc R U . . .
H7B H 1.5686 0.0399 0.2551 0.117 Uiso 1 1 calc R U . . .
H7C H 1.5778 0.0212 0.3403 0.117 Uiso 1 1 calc R U . . .
C8 C 1.1428(16) -0.0159(7) 0.2116(11) 0.024(2) Uani 1 1 d . . . . .
H8A H 1.1204 0.0048 0.2486 0.029 Uiso 1 1 calc R U . . .
H8B H 1.1709 -0.0432 0.2405 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9356(18) 0.0225(10) 0.1075(11) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.482(2) 0.1494(10) 0.0897(12) 0.041(6) Uani 1 1 d . . . . .
C11 C 0.2352(17) 0.1577(7) 0.0089(11) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.2701 0.136 -0.0209 0.029 Uiso 1 1 calc R U . . .
H11B H 0.1542 0.1468 0.012 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2173(17) 0.2031(7) -0.0371(12) 0.023(4) Uani 1 1 d . . . . .
C13 C 0.3304(16) 0.2214(7) -0.0571(12) 0.024(2) Uani 1 1 d . . . . .
H19A H 0.3053 0.2483 -0.0883 0.029 Uiso 1 1 calc R U . . .
H19B H 0.3562 0.1999 -0.0914 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5303(17) 0.1819(8) 0.0484(12) 0.029(5) Uani 1 1 d . . . . .
C15 C 0.043(2) 0.2447(9) -0.0334(14) 0.040(4) Uani 1 1 d . . . . .
H15 H 0.0368 0.2741 -0.0591 0.049 Uiso 1 1 calc R U . . .
C16 C -0.036(2) 0.2447(11) 0.0296(17) 0.071(6) Uani 1 1 d . . . . .
H16A H -0.1221 0.25 0.0037 0.107 Uiso 1 1 calc R U . . .
H16B H -0.0283 0.2162 0.0558 0.107 Uiso 1 1 calc R U . . .
H16C H -0.0068 0.2679 0.0678 0.107 Uiso 1 1 calc R U . . .
C17 C 0.007(2) 0.2084(9) -0.0962(15) 0.040(4) Uani 1 1 d . . . . .
H17 H -0.0278 0.1826 -0.0742 0.049 Uiso 1 1 calc R U . . .
C18 C -0.080(2) 0.2233(11) -0.1672(17) 0.071(6) Uani 1 1 d . . . . .
H18A H -0.1577 0.2304 -0.1558 0.107 Uiso 1 1 calc R U . . .
H18B H -0.0471 0.2494 -0.1871 0.107 Uiso 1 1 calc R U . . .
H18C H -0.0918 0.1999 -0.2062 0.107 Uiso 1 1 calc R U . . .
C19 C 0.990(2) 0.1358(8) 0.5600(12) 0.033(5) Uani 1 1 d . . . . .
C20 C 1.235(2) 0.1406(9) 0.6300(13) 0.044(3) Uani 1 1 d . . . . .
H22A H 1.2034 0.1177 0.6595 0.053 Uiso 1 1 calc R U . . .
H22B H 1.3154 0.1307 0.6242 0.053 Uiso 1 1 calc R U . . .
C21 C 1.253(2) 0.1868(9) 0.6810(14) 0.044(3) Uani 1 1 d . . . . .
C22 C 1.132(2) 0.1995(9) 0.7059(14) 0.044(3) Uani 1 1 d . . . . .
H28A H 1.1524 0.2226 0.7462 0.053 Uiso 1 1 calc R U . . .
H28B H 1.104 0.1734 0.7296 0.053 Uiso 1 1 calc R U . . .
C23 C 0.931(2) 0.1662(8) 0.5968(12) 0.036(5) Uani 1 1 d . . . . .
C24 C 1.430(2) 0.2286(12) 0.6774(17) 0.056(8) Uani 1 1 d . . . . .
H24 H 1.4379 0.2574 0.7052 0.067 Uiso 1 1 calc R U . . .
C25 C 1.504(2) 0.2292(11) 0.6179(18) 0.076(10) Uani 1 1 d . . . . .
H25A H 1.5896 0.2347 0.6436 0.115 Uiso 1 1 calc R U . . .
H25B H 1.4962 0.2008 0.5913 0.115 Uiso 1 1 calc R U . . .
H25C H 1.4736 0.2525 0.58 0.115 Uiso 1 1 calc R U . . .
C26 C 1.463(2) 0.1919(11) 0.7348(15) 0.056(8) Uani 1 1 d . . . . .
H26 H 1.4921 0.1666 0.7084 0.067 Uiso 1 1 calc R U . . .
C27 C 1.561(2) 0.2016(13) 0.8117(15) 0.079(11) Uani 1 1 d . . . . .
H27A H 1.6375 0.2106 0.7994 0.118 Uiso 1 1 calc R U . . .
H27B H 1.5326 0.2252 0.84 0.118 Uiso 1 1 calc R U . . .
H27C H 1.5758 0.175 0.8437 0.118 Uiso 1 1 calc R U . . .
C28 C 0.4962(19) 0.0343(7) 0.5913(12) 0.029(5) Uani 1 1 d D . . . .
C29 C 0.243(2) 0.0299(10) 0.5254(15) 0.053(7) Uani 1 1 d . . . . .
H32A H 0.1624 0.0374 0.5349 0.063 Uiso 1 1 calc R U . . .
H32B H 0.2655 0.0543 0.4952 0.063 Uiso 1 1 calc R U . . .
C30 C 0.226(2) -0.0110(11) 0.4753(14) 0.052(7) Uani 1 1 d . . . . .
C31 C 0.343(2) -0.0254(9) 0.4453(16) 0.052(7) Uani 1 1 d . . . . .
H39A H 0.3707 0.0002 0.4199 0.062 Uiso 1 1 calc R U . . .
H39B H 0.3178 -0.0486 0.4056 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5504(16) 0.0046(7) 0.5548(12) 0.026(4) Uani 1 1 d D . . . .
C33 C 0.043(2) -0.0445(11) 0.4838(13) 0.058(8) Uani 1 1 d . . . . .
H34 H 0.0074 -0.0222 0.513 0.07 Uiso 1 1 calc R U . . .
C34 C -0.008(2) -0.0899(11) 0.4894(13) 0.076(10) Uani 1 1 d . . . . .
H35A H -0.0975 -0.0889 0.4716 0.115 Uiso 1 1 calc R U . . .
H35B H 0.0238 -0.1103 0.4568 0.115 Uiso 1 1 calc R U . . .
H35C H 0.0151 -0.0999 0.5433 0.115 Uiso 1 1 calc R U . . .
C35 C 0.027(2) -0.0313(11) 0.3978(16) 0.063(9) Uani 1 1 d . . . . .
H37 H 0.0373 -0.0578 0.3669 0.076 Uiso 1 1 calc R U . . .
C36 C -0.097(2) -0.0071(14) 0.3571(16) 0.088(12) Uani 1 1 d . . . . .
H38A H -0.1661 -0.0272 0.3543 0.132 Uiso 1 1 calc R U . . .
H38B H -0.1073 0.0189 0.3872 0.132 Uiso 1 1 calc R U . . .
H38C H -0.095 0.0018 0.3046 0.132 Uiso 1 1 calc R U . . .
C37 C 0.717(2) 0.2202(10) 0.2598(13) 0.045(6) Uani 1 1 d . . . . .
H41A H 0.6397 0.2368 0.2479 0.054 Uiso 1 1 calc R U . . .
H41B H 0.7146 0.1998 0.2162 0.054 Uiso 1 1 calc R U . . .
C38 C 0.827(3) 0.2540(10) 0.2641(14) 0.049(6) Uani 1 1 d . . . . .
H42A H 0.8306 0.275 0.3071 0.058 Uiso 1 1 calc R U . . .
H42B H 0.9052 0.238 0.2741 0.058 Uiso 1 1 calc R U . . .
C39 C 0.805(4) 0.2785(14) 0.188(2) 0.102(10) Uani 1 1 d D . . . .
H43A H 0.724 0.2926 0.1764 0.122 Uiso 1 1 calc R U . . .
H43B H 0.8068 0.2576 0.1458 0.122 Uiso 1 1 calc R U . . .
C40 C 0.908(4) 0.3151(11) 0.192(2) 0.102(10) Uani 1 1 d D . . . .
H44A H 0.8925 0.3306 0.1423 0.152 Uiso 1 1 calc R U . . .
H44B H 0.9055 0.3361 0.2334 0.152 Uiso 1 1 calc R U . . .
H44C H 0.9882 0.3011 0.2028 0.152 Uiso 1 1 calc R U . . .
C41 C 0.736(2) 0.2215(9) 0.4065(12) 0.031(5) Uani 1 1 d . . . . .
H45A H 0.7356 0.2017 0.4505 0.037 Uiso 1 1 calc R U . . .
H45B H 0.817 0.236 0.4181 0.037 Uiso 1 1 calc R U . . .
C42 C 0.641(3) 0.2564(11) 0.4039(15) 0.051(7) Uani 1 1 d . . . . .
H46A H 0.6352 0.2749 0.3574 0.062 Uiso 1 1 calc R U . . .
H46B H 0.5606 0.2421 0.3985 0.062 Uiso 1 1 calc R U . . .
C43 C 0.666(3) 0.2855(11) 0.4741(15) 0.058(8) Uani 1 1 d . . . . .
H47A H 0.7484 0.2984 0.4811 0.069 Uiso 1 1 calc R U . . .
H47B H 0.6675 0.267 0.5202 0.069 Uiso 1 1 calc R U . . .
C44 C 0.575(3) 0.3227(12) 0.4716(19) 0.076(10) Uani 1 1 d . . . . .
H48A H 0.5984 0.3399 0.5196 0.114 Uiso 1 1 calc R U . . .
H48B H 0.5741 0.3418 0.4272 0.114 Uiso 1 1 calc R U . . .
H48C H 0.493 0.3104 0.4664 0.114 Uiso 1 1 calc R U . . .
C45 C 0.607(3) 0.1671(14) 0.317(2) 0.080(5) Uani 1 1 d D . . . .
H49A H 0.604 0.1494 0.27 0.096 Uiso 1 1 calc R U . . .
H49B H 0.5397 0.1887 0.3034 0.096 Uiso 1 1 calc R U . . .
C46 C 0.579(3) 0.1363(12) 0.3781(19) 0.080(5) Uani 1 1 d D . . . .
H50A H 0.5883 0.1531 0.4268 0.096 Uiso 1 1 calc R U . . .
H50B H 0.6419 0.1128 0.3885 0.096 Uiso 1 1 calc R U . . .
C47 C 0.449(3) 0.1139(12) 0.3573(19) 0.080(5) Uani 1 1 d D . . . .
H51A H 0.4112 0.116 0.3009 0.096 Uiso 1 1 calc R U . . .
H51B H 0.4553 0.0825 0.3722 0.096 Uiso 1 1 calc R U . . .
C48 C 0.377(3) 0.1369(11) 0.3995(18) 0.080(5) Uani 1 1 d D . . . .
H52A H 0.295 0.1241 0.3884 0.12 Uiso 1 1 calc R U . . .
H52B H 0.4153 0.1346 0.4551 0.12 Uiso 1 1 calc R U . . .
H52C H 0.3714 0.1679 0.3842 0.12 Uiso 1 1 calc R U . . .
C49 C 0.838(2) 0.1617(9) 0.3538(16) 0.054(4) Uani 1 1 d . . . . .
H53A H 0.912 0.1801 0.3696 0.064 Uiso 1 1 calc R U . . .
H53B H 0.8327 0.1439 0.3994 0.064 Uiso 1 1 calc R U . . .
C50 C 0.856(2) 0.1306(9) 0.2914(15) 0.054(4) Uani 1 1 d . . . . .
H54A H 0.7985 0.1057 0.2892 0.064 Uiso 1 1 calc R U . . .
H54B H 0.8307 0.1461 0.2412 0.064 Uiso 1 1 calc R U . . .
C51 C 0.979(2) 0.1119(8) 0.2980(15) 0.054(4) Uani 1 1 d D . . . .
H55A H 1.0132 0.1018 0.3518 0.064 Uiso 1 1 calc R U . . .
H55B H 0.9721 0.086 0.2635 0.064 Uiso 1 1 calc R U . . .
C52 C 1.063(3) 0.1428(12) 0.2779(19) 0.081(11) Uani 1 1 d D . . . .
H56A H 1.1429 0.1287 0.2833 0.122 Uiso 1 1 calc R U . . .
H56B H 1.0316 0.1525 0.2242 0.122 Uiso 1 1 calc R U . . .
H56C H 1.0727 0.1683 0.3126 0.122 Uiso 1 1 calc R U . . .
C53 C 0.861(2) 0.0312(10) 0.8534(14) 0.044(3) Uani 1 1 d . . . . .
H57A H 0.9354 0.0133 0.8581 0.053 Uiso 1 1 calc R U . . .
H57B H 0.8682 0.0466 0.9033 0.053 Uiso 1 1 calc R U . . .
C54 C 0.853(2) 0.0675(9) 0.7854(14) 0.044(3) Uani 1 1 d . . . . .
H58A H 0.8389 0.0532 0.7341 0.053 Uiso 1 1 calc R U . . .
H58B H 0.7859 0.0886 0.7844 0.053 Uiso 1 1 calc R U . . .
C55 C 0.9794(19) 0.0914(8) 0.8064(13) 0.044(3) Uani 1 1 d . . . . .
H59A H 0.9708 0.1196 0.7779 0.053 Uiso 1 1 calc R U . . .
H59B H 0.9999 0.0985 0.8624 0.053 Uiso 1 1 calc R U . . .
C56 C 1.082(4) 0.0672(18) 0.790(3) 0.15(2) Uani 1 1 d . . . . .
H60A H 1.1567 0.0851 0.8051 0.229 Uiso 1 1 calc R U . . .
H60B H 1.0944 0.0396 0.8191 0.229 Uiso 1 1 calc R U . . .
H60C H 1.0652 0.0608 0.7343 0.229 Uiso 1 1 calc R U . . .
C57 C 0.626(3) 0.0251(11) 0.8238(18) 0.064(4) Uani 1 1 d . . . . .
H61A H 0.5597 0.0034 0.8202 0.077 Uiso 1 1 calc R U . . .
H61B H 0.6113 0.0403 0.7731 0.077 Uiso 1 1 calc R U . . .
C58 C 0.618(3) 0.0601(10) 0.8880(17) 0.064(4) Uani 1 1 d . . . . .
H62A H 0.6655 0.0864 0.8814 0.077 Uiso 1 1 calc R U . . .
H62B H 0.6546 0.0476 0.9398 0.077 Uiso 1 1 calc R U . . .
C59 C 0.479(2) 0.0746(9) 0.8838(16) 0.064(4) Uani 1 1 d D . . . .
H63A H 0.478 0.0998 0.9188 0.077 Uiso 1 1 calc R U . . .
H63B H 0.4371 0.0834 0.8303 0.077 Uiso 1 1 calc R U . . .
C60 C 0.411(2) 0.0337(8) 0.9097(16) 0.064(4) Uani 1 1 d D . . . .
H64A H 0.3265 0.0416 0.9076 0.096 Uiso 1 1 calc R U . . .
H64B H 0.4123 0.0089 0.8746 0.096 Uiso 1 1 calc R U . . .
H64C H 0.453 0.0252 0.9627 0.096 Uiso 1 1 calc R U . . .
C61 C 0.769(2) -0.0289(10) 0.9125(12) 0.039(6) Uani 1 1 d . . . . .
H65A H 0.7753 -0.0096 0.9581 0.046 Uiso 1 1 calc R U . . .
H65B H 0.8473 -0.0447 0.9196 0.046 Uiso 1 1 calc R U . . .
C62 C 0.665(2) -0.0634(10) 0.9102(14) 0.047(7) Uani 1 1 d . . . . .
H66A H 0.6617 -0.0844 0.8674 0.056 Uiso 1 1 calc R U . . .
H66B H 0.5851 -0.0482 0.9004 0.056 Uiso 1 1 calc R U . . .
C63 C 0.689(2) -0.0898(10) 0.9915(13) 0.044(6) Uani 1 1 d . . . . .
H67A H 0.7716 -0.103 1.0027 0.053 Uiso 1 1 calc R U . . .
H67B H 0.6875 -0.0687 1.0335 0.053 Uiso 1 1 calc R U . . .
C64 C 0.597(3) -0.1256(13) 0.9921(18) 0.073(9) Uani 1 1 d . . . . .
H68A H 0.6173 -0.1401 1.0428 0.109 Uiso 1 1 calc R U . . .
H68B H 0.5155 -0.1128 0.9825 0.109 Uiso 1 1 calc R U . . .
H68C H 0.5996 -0.1471 0.9516 0.109 Uiso 1 1 calc R U . . .
C65 C 0.742(2) -0.0295(10) 0.7658(14) 0.045(7) Uani 1 1 d . . . . .
H69A H 0.6695 -0.0489 0.7591 0.053 Uiso 1 1 calc R U . . .
H69B H 0.7285 -0.0105 0.7193 0.053 Uiso 1 1 calc R U . . .
C66 C 0.854(3) -0.0580(10) 0.7696(15) 0.053(7) Uani 1 1 d D . . . .
H70A H 0.8627 -0.0796 0.8122 0.064 Uiso 1 1 calc R U . . .
H70B H 0.9281 -0.0393 0.7812 0.064 Uiso 1 1 calc R U . . .
C67 C 0.844(3) -0.0840(12) 0.6881(13) 0.067(9) Uani 1 1 d D . . . .
H71A H 0.8445 -0.0621 0.647 0.08 Uiso 1 1 calc R U . . .
H71B H 0.9177 -0.1026 0.6935 0.08 Uiso 1 1 calc R U . . .
C68 C 0.733(2) -0.1123(10) 0.6628(16) 0.073(9) Uani 1 1 d . . . . .
H72A H 0.734 -0.1267 0.6137 0.11 Uiso 1 1 calc R U . . .
H72B H 0.7333 -0.1346 0.7024 0.11 Uiso 1 1 calc R U . . .
H72C H 0.66 -0.0941 0.6558 0.11 Uiso 1 1 calc R U . . .
C69 C 0.703(4) 0.8302(16) 0.229(3) 0.120(5) Uani 1 1 d D . . . .
H20A H 0.6292 0.8377 0.1885 0.18 Uiso 1 1 calc R U . . .
H20B H 0.7091 0.7982 0.2339 0.18 Uiso 1 1 calc R U . . .
H20C H 0.6979 0.8432 0.278 0.18 Uiso 1 1 calc R U . . .
C70 C 0.820(4) 0.8488(17) 0.205(3) 0.120(5) Uani 1 1 d D . . . .
H20K H 0.8203 0.8361 0.1535 0.144 Uiso 1 1 calc R U . . .
H20L H 0.8091 0.8809 0.1974 0.144 Uiso 1 1 calc R U . . .
C71 C 0.951(4) 0.8406(18) 0.261(3) 0.120(5) Uani 1 1 d D . . . .
H20G H 0.9538 0.8095 0.2771 0.144 Uiso 1 1 calc R U . . .
H20H H 0.9553 0.8584 0.308 0.144 Uiso 1 1 calc R U . . .
C72 C 1.075(4) 0.8498(18) 0.236(3) 0.120(5) Uani 1 1 d D . . . .
H20I H 1.0868 0.8274 0.198 0.144 Uiso 1 1 calc R U . . .
H20J H 1.0722 0.8791 0.2113 0.144 Uiso 1 1 calc R U . . .
C73 C 1.180(4) 0.8475(18) 0.311(3) 0.120(5) Uani 1 1 d D . . . .
H20M H 1.179 0.8189 0.3374 0.144 Uiso 1 1 calc R U . . .
H20N H 1.1707 0.8711 0.3476 0.144 Uiso 1 1 calc R U . . .
C74 C 1.310(4) 0.8536(17) 0.286(3) 0.120(5) Uani 1 1 d D . . . .
H20D H 1.3783 0.8524 0.3319 0.18 Uiso 1 1 calc R U . . .
H20E H 1.3184 0.8301 0.25 0.18 Uiso 1 1 calc R U . . .
H20F H 1.3101 0.8821 0.2601 0.18 Uiso 1 1 calc R U . . .
C75 C 0.312(3) 0.2826(10) 0.1722(18) 0.066(8) Uani 1 1 d . . . . .
H79 H 0.3198 0.2622 0.1296 0.079 Uiso 1 1 calc R U . . .
C76 C 0.176(3) 0.2746(11) 0.4961(17) 0.068(9) Uani 1 1 d . . . . .
H80 H 0.1612 0.2528 0.535 0.082 Uiso 1 1 calc R U . . .
C77 C 0.279(2) 0.9218(8) 0.6789(14) 0.043(6) Uani 1 1 d . . . . .
H81 H 0.3017 0.9358 0.6337 0.052 Uiso 1 1 calc R U . . .
C78 C 0.180(3) 0.8944(13) 0.009(2) 0.086(11) Uani 1 1 d . . . . .
H82 H 0.1992 0.9139 0.0554 0.103 Uiso 1 1 calc R U . . .
N1 N 0.7254(15) 0.1928(6) 0.3341(9) 0.029(4) Uani 1 1 d . . . . .
N2 N 0.7486(18) 0.0004(8) 0.8382(12) 0.044(3) Uani 1 1 d . . . . .
O1 O 1.2951(15) -0.0307(6) 0.1441(10) 0.041(4) Uani 1 1 d . . . . .
O2 O 1.3438(13) 0.0117(6) 0.2586(9) 0.038(4) Uani 1 1 d . . . . .
O3 O 0.1716(14) 0.2366(6) 0.0084(10) 0.040(4) Uani 1 1 d . . . . .
O4 O 0.1270(13) 0.1969(6) -0.1075(9) 0.039(4) Uani 1 1 d . . . . .
O5 O 1.3053(16) 0.2206(7) 0.6398(9) 0.051(5) Uani 1 1 d . . . . .
O6 O 1.3495(15) 0.1785(8) 0.7533(10) 0.054(5) Uani 1 1 d . . . . .
O7 O 0.1764(16) -0.0459(7) 0.5103(10) 0.048(5) Uani 1 1 d . . . . .
O8 O 0.1290(16) -0.0005(8) 0.4014(9) 0.055(5) Uani 1 1 d . . . . .
S1 S 0.9191(5) 0.1075(2) 0.0425(3) 0.0329(13) Uani 1 1 d . . . . .
S2 S 1.1266(5) 0.0451(2) 0.0452(3) 0.0346(13) Uani 1 1 d . . . . .
S3 S 1.0001(5) -0.02921(19) 0.1363(4) 0.0323(12) Uani 1 1 d . . . . .
S4 S 0.7865(5) 0.0311(2) 0.1300(3) 0.0302(12) Uani 1 1 d . . . . .
S5 S 0.5454(5) 0.0986(2) 0.1166(3) 0.0297(12) Uani 1 1 d . . . . .
S6 S 0.3352(5) 0.1609(2) 0.1083(3) 0.0331(12) Uani 1 1 d . . . . .
S7 S 0.4667(5) 0.2356(2) 0.0205(4) 0.0323(12) Uani 1 1 d . . . . .
S8 S 0.6786(5) 0.1747(2) 0.0295(3) 0.0315(12) Uani 1 1 d . . . . .
S9 S 0.9260(5) 0.0832(3) 0.5345(3) 0.0397(14) Uani 1 1 d . . . . .
S10 S 1.1319(6) 0.1453(3) 0.5350(3) 0.0426(16) Uani 1 1 d . . . . .
S11 S 1.0068(6) 0.2192(2) 0.6274(4) 0.0405(14) Uani 1 1 d . . . . .
S12 S 0.7933(5) 0.1582(2) 0.6224(3) 0.0364(14) Uani 1 1 d . . . . .
S13 S 0.5608(5) 0.0887(3) 0.6179(3) 0.0342(13) Uani 1 1 d . . . . .
S14 S 0.3539(5) 0.0277(3) 0.6187(4) 0.0410(15) Uani 1 1 d . . . . .
S15 S 0.4729(6) -0.0460(3) 0.5220(4) 0.0470(17) Uani 1 1 d . . . . .
S16 S 0.6875(5) 0.0150(2) 0.5258(3) 0.0373(14) Uani 1 1 d . . . . .
Au1 Au 0.73263(7) 0.10290(2) 0.08005(4) 0.0275(2) Uani 1 1 d . . . . .
Au2 Au 0.74162(7) 0.08610(2) 0.57517(4) 0.0311(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2005(6) 0.3239(2) 0.1298(4) 0.0530(16) Uani 1 1 d . . . . .
Cl2 Cl 0.2648(11) 0.2511(3) 0.2419(5) 0.099(3) Uani 1 1 d . . . . .
Cl3 Cl 0.4558(7) 0.3071(3) 0.2098(5) 0.086(2) Uani 1 1 d . . . . .
Cl4 Cl 0.2639(7) 0.3190(3) 0.5462(5) 0.070(2) Uani 1 1 d . . . . .
Cl5 Cl 0.0343(14) 0.2937(6) 0.4417(11) 0.235(12) Uani 1 1 d . . . . .
Cl6 Cl 0.2636(19) 0.2474(6) 0.4342(7) 0.213(11) Uani 1 1 d . . . . .
Cl7 Cl 0.4107(7) 0.9184(3) 0.7604(5) 0.090(3) Uani 1 1 d . . . . .
Cl8 Cl 0.1628(7) 0.9537(3) 0.7066(4) 0.0687(19) Uani 1 1 d . . . . .
Cl9 Cl 0.2240(9) 0.8678(3) 0.6548(6) 0.091(3) Uani 1 1 d . . . . .
Cl10 Cl 0.2050(12) 0.9278(4) -0.0715(7) 0.111(4) Uani 1 1 d . . . . .
Cl11 Cl 0.0229(8) 0.8814(3) -0.0089(6) 0.090(3) Uani 1 1 d . . . . .
Cl12 Cl 0.2753(10) 0.8499(5) 0.0319(7) 0.119(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C9 1.32(3) . ?
C1 S1 1.76(3) . ?
C1 S2 1.785(19) . ?
C2 C3 1.46(3) . ?
C2 S2 1.841(18) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 O2 1.41(2) . ?
C3 O1 1.42(3) . ?
C3 C8 1.51(2) . ?
C4 C5 1.46(3) . ?
C4 O1 1.49(3) . ?
C4 C6 1.53(4) . ?
C4 H4 0.98 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 O2 1.44(3) . ?
C6 C7 1.48(4) . ?
C6 H6 0.98 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 S3 1.831(19) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 S3 1.72(3) . ?
C9 S4 1.810(19) . ?
C10 C14 1.39(3) . ?
C10 S5 1.69(3) . ?
C10 S6 1.77(2) . ?
C11 C12 1.56(3) . ?
C11 S6 1.81(2) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 O4 1.39(2) . ?
C12 O3 1.45(2) . ?
C12 C13 1.49(3) . ?
C13 S7 1.810(19) . ?
C13 H19A 0.97 . ?
C13 H19B 0.97 . ?
C14 S7 1.77(3) . ?
C14 S8 1.769(19) . ?
C15 O3 1.45(3) . ?
C15 C17 1.52(3) . ?
C15 C16 1.57(3) . ?
C15 H15 0.98 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 O4 1.43(3) . ?
C17 C18 1.44(4) . ?
C17 H17 0.98 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C23 1.37(3) . ?
C19 S9 1.74(2) . ?
C19 S10 1.75(2) . ?
C20 C21 1.63(3) . ?
C20 S10 1.77(2) . ?
C20 H22A 0.97 . ?
C20 H22B 0.97 . ?
C21 O5 1.44(3) . ?
C21 O6 1.46(3) . ?
C21 C22 1.56(4) . ?
C22 S11 1.79(3) . ?
C22 H28A 0.97 . ?
C22 H28B 0.97 . ?
C23 S12 1.71(2) . ?
C23 S11 1.81(2) . ?
C24 O5 1.39(3) . ?
C24 C26 1.47(4) . ?
C24 C25 1.47(3) . ?
C24 H24 0.98 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 O6 1.43(3) . ?
C26 C27 1.53(3) . ?
C26 H26 0.98 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C32 1.32(2) . ?
C28 S14 1.77(2) . ?
C28 S13 1.79(2) . ?
C29 C30 1.49(4) . ?
C29 S14 1.78(2) . ?
C29 H32A 0.97 . ?
C29 H32B 0.97 . ?
C30 O7 1.39(3) . ?
C30 O8 1.49(3) . ?
C30 C31 1.57(4) . ?
C31 S15 1.81(3) . ?
C31 H39A 0.97 . ?
C31 H39B 0.97 . ?
C32 S16 1.74(2) . ?
C32 S15 1.76(2) . ?
C33 O7 1.43(3) . ?
C33 C34 1.48(4) . ?
C33 C35 1.52(3) . ?
C33 H34 0.98 . ?
C34 H35A 0.96 . ?
C34 H35B 0.96 . ?
C34 H35C 0.96 . ?
C35 O8 1.45(3) . ?
C35 C36 1.56(4) . ?
C35 H37 0.98 . ?
C36 H38A 0.96 . ?
C36 H38B 0.96 . ?
C36 H38C 0.96 . ?
C37 N1 1.52(3) . ?
C37 C38 1.56(4) . ?
C37 H41A 0.97 . ?
C37 H41B 0.97 . ?
C38 C39 1.48(4) . ?
C38 H42A 0.97 . ?
C38 H42B 0.97 . ?
C39 C40 1.56(4) . ?
C39 H43A 0.97 . ?
C39 H43B 0.97 . ?
C40 H44A 0.96 . ?
C40 H44B 0.96 . ?
C40 H44C 0.96 . ?
C41 C42 1.48(4) . ?
C41 N1 1.50(3) . ?
C41 H45A 0.97 . ?
C41 H45B 0.97 . ?
C42 C43 1.47(4) . ?
C42 H46A 0.97 . ?
C42 H46B 0.97 . ?
C43 C44 1.50(4) . ?
C43 H47A 0.97 . ?
C43 H47B 0.97 . ?
C44 H48A 0.96 . ?
C44 H48B 0.96 . ?
C44 H48C 0.96 . ?
C45 N1 1.48(3) . ?
C45 C46 1.50(4) . ?
C45 H49A 0.97 . ?
C45 H49B 0.97 . ?
C46 C47 1.56(3) . ?
C46 H50A 0.97 . ?
C46 H50B 0.97 . ?
C47 C48 1.39(3) . ?
C47 H51A 0.97 . ?
C47 H51B 0.97 . ?
C48 H52A 0.96 . ?
C48 H52B 0.96 . ?
C48 H52C 0.96 . ?
C49 C50 1.48(4) . ?
C49 N1 1.52(3) . ?
C49 H53A 0.97 . ?
C49 H53B 0.97 . ?
C50 C51 1.46(3) . ?
C50 H54A 0.97 . ?
C50 H54B 0.97 . ?
C51 C52 1.42(3) . ?
C51 H55A 0.97 . ?
C51 H55B 0.97 . ?
C52 H56A 0.96 . ?
C52 H56B 0.96 . ?
C52 H56C 0.96 . ?
C53 N2 1.52(3) . ?
C53 C54 1.59(3) . ?
C53 H57A 0.97 . ?
C53 H57B 0.97 . ?
C54 C55 1.53(3) . ?
C54 H58A 0.97 . ?
C54 H58B 0.97 . ?
C55 C56 1.44(5) . ?
C55 H59A 0.97 . ?
C55 H59B 0.97 . ?
C56 H60A 0.96 . ?
C56 H60B 0.96 . ?
C56 H60C 0.96 . ?
C57 N2 1.51(3) . ?
C57 C58 1.55(4) . ?
C57 H61A 0.97 . ?
C57 H61B 0.97 . ?
C58 C59 1.58(4) . ?
C58 H62A 0.97 . ?
C58 H62B 0.97 . ?
C59 C60 1.56(2) . ?
C59 H63A 0.97 . ?
C59 H63B 0.97 . ?
C60 H64A 0.96 . ?
C60 H64B 0.96 . ?
C60 H64C 0.96 . ?
C61 N2 1.53(3) . ?
C61 C62 1.54(4) . ?
C61 H65A 0.97 . ?
C61 H65B 0.97 . ?
C62 C63 1.59(3) . ?
C62 H66A 0.97 . ?
C62 H66B 0.97 . ?
C63 C64 1.48(4) . ?
C63 H67A 0.97 . ?
C63 H67B 0.97 . ?
C64 H68A 0.96 . ?
C64 H68B 0.96 . ?
C64 H68C 0.96 . ?
C65 C66 1.50(4) . ?
C65 N2 1.53(3) . ?
C65 H69A 0.97 . ?
C65 H69B 0.97 . ?
C66 C67 1.60(3) . ?
C66 H70A 0.97 . ?
C66 H70B 0.97 . ?
C67 C68 1.47(4) . ?
C67 H71A 0.97 . ?
C67 H71B 0.97 . ?
C68 H72A 0.96 . ?
C68 H72B 0.96 . ?
C68 H72C 0.96 . ?
C69 C70 1.56(4) . ?
C69 H20A 0.96 . ?
C69 H20B 0.96 . ?
C69 H20C 0.96 . ?
C70 C71 1.56(4) . ?
C70 H20K 0.97 . ?
C70 H20L 0.97 . ?
C71 C72 1.56(4) . ?
C71 H20G 0.97 . ?
C71 H20H 0.97 . ?
C72 C73 1.53(4) . ?
C72 H20I 0.97 . ?
C72 H20J 0.97 . ?
C73 C74 1.62(4) . ?
C73 H20M 0.97 . ?
C73 H20N 0.97 . ?
C74 H20D 0.96 . ?
C74 H20E 0.96 . ?
C74 H20F 0.96 . ?
C75 Cl2 1.72(3) . ?
C75 Cl3 1.73(3) . ?
C75 Cl1 1.77(3) . ?
C75 H79 0.98 . ?
C76 Cl5 1.71(4) . ?
C76 Cl4 1.75(3) . ?
C76 Cl6 1.82(4) . ?
C76 H80 0.98 . ?
C77 Cl9 1.74(3) . ?
C77 Cl8 1.76(2) . ?
C77 Cl7 1.77(2) . ?
C77 H81 0.98 . ?
C78 Cl12 1.68(4) . ?
C78 Cl11 1.74(3) . ?
C78 Cl10 1.79(4) . ?
C78 H82 0.98 . ?
S1 Au1 2.323(5) . ?
S4 Au1 2.334(6) . ?
S5 Au1 2.321(5) . ?
S8 Au1 2.336(6) . ?
S9 Au2 2.327(5) . ?
S12 Au2 2.324(7) . ?
S13 Au2 2.308(5) . ?
S16 Au2 2.313(7) . ?

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
C9 C1 S1 127.4(17) . . ?
C9 C1 S2 120(2) . . ?
S1 C1 S2 112.8(13) . . ?
C3 C2 S2 116.1(14) . . ?
C3 C2 H2A 108.3 . . ?
S2 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
S2 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O2 C3 O1 109.3(18) . . ?
O2 C3 C2 106.7(17) . . ?
O1 C3 C2 110.7(15) . . ?
O2 C3 C8 105.5(15) . . ?
O1 C3 C8 105.2(17) . . ?
C2 C3 C8 119.1(18) . . ?
C5 C4 O1 112(2) . . ?
C5 C4 C6 118(2) . . ?
O1 C4 C6 102.0(19) . . ?
C5 C4 H4 108.3 . . ?
O1 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C7 114(2) . . ?
O2 C6 C4 104.3(18) . . ?
C7 C6 C4 114(2) . . ?
O2 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C4 C6 H6 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 S3 119.9(13) . . ?
C3 C8 H8A 107.3 . . ?
S3 C8 H8A 107.3 . . ?
C3 C8 H8B 107.3 . . ?
S3 C8 H8B 107.3 . . ?
H8A C8 H8B 106.9 . . ?
C1 C9 S3 126.9(17) . . ?
C1 C9 S4 119(2) . . ?
S3 C9 S4 113.6(13) . . ?
C14 C10 S5 125.4(18) . . ?
C14 C10 S6 117(2) . . ?
S5 C10 S6 117.6(15) . . ?
C12 C11 S6 114.6(14) . . ?
C12 C11 H11A 108.6 . . ?
S6 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
S6 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O4 C12 O3 107.7(16) . . ?
O4 C12 C13 107.8(16) . . ?
O3 C12 C13 107.8(17) . . ?
O4 C12 C11 108.1(17) . . ?
O3 C12 C11 109.5(16) . . ?
C13 C12 C11 115.7(16) . . ?
C12 C13 S7 120.4(14) . . ?
C12 C13 H19A 107.2 . . ?
S7 C13 H19A 107.2 . . ?
C12 C13 H19B 107.2 . . ?
S7 C13 H19B 107.2 . . ?
H19A C13 H19B 106.9 . . ?
C10 C14 S7 126.4(17) . . ?
C10 C14 S8 120.5(19) . . ?
S7 C14 S8 112.6(12) . . ?
O3 C15 C17 107.1(18) . . ?
O3 C15 C16 107.4(19) . . ?
C17 C15 C16 114(2) . . ?
O3 C15 H15 109.3 . . ?
C17 C15 H15 109.3 . . ?
C16 C15 H15 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 114(2) . . ?
O4 C17 C15 100.5(17) . . ?
C18 C17 C15 114(2) . . ?
O4 C17 H17 109.6 . . ?
C18 C17 H17 109.6 . . ?
C15 C17 H17 109.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 S9 120.4(16) . . ?
C23 C19 S10 124.9(17) . . ?
S9 C19 S10 114.7(13) . . ?
C21 C20 S10 114.2(19) . . ?
C21 C20 H22A 108.7 . . ?
S10 C20 H22A 108.7 . . ?
C21 C20 H22B 108.7 . . ?
S10 C20 H22B 108.7 . . ?
H22A C20 H22B 107.6 . . ?
O5 C21 O6 104.9(18) . . ?
O5 C21 C22 117(2) . . ?
O6 C21 C22 107.1(18) . . ?
O5 C21 C20 109.5(19) . . ?
O6 C21 C20 107(2) . . ?
C22 C21 C20 111.0(19) . . ?
C21 C22 S11 115.2(17) . . ?
C21 C22 H28A 108.5 . . ?
S11 C22 H28A 108.5 . . ?
C21 C22 H28B 108.5 . . ?
S11 C22 H28B 108.5 . . ?
H28A C22 H28B 107.5 . . ?
C19 C23 S12 126.3(17) . . ?
C19 C23 S11 118.5(17) . . ?
S12 C23 S11 115.1(15) . . ?
O5 C24 C26 104(2) . . ?
O5 C24 C25 109(2) . . ?
C26 C24 C25 114(2) . . ?
O5 C24 H24 109.9 . . ?
C26 C24 H24 109.9 . . ?
C25 C24 H24 109.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 C24 106(2) . . ?
O6 C26 C27 109.3(19) . . ?
C24 C26 C27 117(3) . . ?
O6 C26 H26 107.9 . . ?
C24 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C28 S14 126.9(16) . . ?
C32 C28 S13 122.2(16) . . ?
S14 C28 S13 110.9(11) . . ?
C30 C29 S14 118(2) . . ?
C30 C29 H32A 107.9 . . ?
S14 C29 H32A 107.9 . . ?
C30 C29 H32B 107.9 . . ?
S14 C29 H32B 107.9 . . ?
H32A C29 H32B 107.2 . . ?
O7 C30 C29 111(2) . . ?
O7 C30 O8 104.9(19) . . ?
C29 C30 O8 107(2) . . ?
O7 C30 C31 113(3) . . ?
C29 C30 C31 116(2) . . ?
O8 C30 C31 104.3(19) . . ?
C30 C31 S15 114.6(18) . . ?
C30 C31 H39A 108.6 . . ?
S15 C31 H39A 108.6 . . ?
C30 C31 H39B 108.6 . . ?
S15 C31 H39B 108.6 . . ?
H39A C31 H39B 107.6 . . ?
C28 C32 S16 123.7(17) . . ?
C28 C32 S15 119.2(15) . . ?
S16 C32 S15 116.6(11) . . ?
O7 C33 C34 110(3) . . ?
O7 C33 C35 100.9(18) . . ?
C34 C33 C35 110(2) . . ?
O7 C33 H34 111.8 . . ?
C34 C33 H34 111.8 . . ?
C35 C33 H34 111.8 . . ?
C33 C34 H35A 109.5 . . ?
C33 C34 H35B 109.5 . . ?
H35A C34 H35B 109.5 . . ?
C33 C34 H35C 109.5 . . ?
H35A C34 H35C 109.5 . . ?
H35B C34 H35C 109.5 . . ?
O8 C35 C33 102.7(19) . . ?
O8 C35 C36 108(3) . . ?
C33 C35 C36 117(2) . . ?
O8 C35 H37 109.6 . . ?
C33 C35 H37 109.6 . . ?
C36 C35 H37 109.6 . . ?
C35 C36 H38A 109.5 . . ?
C35 C36 H38B 109.5 . . ?
H38A C36 H38B 109.5 . . ?
C35 C36 H38C 109.5 . . ?
H38A C36 H38C 109.5 . . ?
H38B C36 H38C 109.5 . . ?
N1 C37 C38 115.2(19) . . ?
N1 C37 H41A 108.5 . . ?
C38 C37 H41A 108.5 . . ?
N1 C37 H41B 108.5 . . ?
C38 C37 H41B 108.5 . . ?
H41A C37 H41B 107.5 . . ?
C39 C38 C37 109(2) . . ?
C39 C38 H42A 109.9 . . ?
C37 C38 H42A 109.9 . . ?
C39 C38 H42B 109.9 . . ?
C37 C38 H42B 109.9 . . ?
H42A C38 H42B 108.3 . . ?
C38 C39 C40 111(3) . . ?
C38 C39 H43A 109.5 . . ?
C40 C39 H43A 109.5 . . ?
C38 C39 H43B 109.5 . . ?
C40 C39 H43B 109.5 . . ?
H43A C39 H43B 108.1 . . ?
C39 C40 H44A 109.5 . . ?
C39 C40 H44B 109.5 . . ?
H44A C40 H44B 109.5 . . ?
C39 C40 H44C 109.5 . . ?
H44A C40 H44C 109.5 . . ?
H44B C40 H44C 109.5 . . ?
C42 C41 N1 117.9(18) . . ?
C42 C41 H45A 107.8 . . ?
N1 C41 H45A 107.8 . . ?
C42 C41 H45B 107.8 . . ?
N1 C41 H45B 107.8 . . ?
H45A C41 H45B 107.2 . . ?
C43 C42 C41 114(2) . . ?
C43 C42 H46A 108.8 . . ?
C41 C42 H46A 108.8 . . ?
C43 C42 H46B 108.8 . . ?
C41 C42 H46B 108.8 . . ?
H46A C42 H46B 107.7 . . ?
C42 C43 C44 115(3) . . ?
C42 C43 H47A 108.5 . . ?
C44 C43 H47A 108.5 . . ?
C42 C43 H47B 108.5 . . ?
C44 C43 H47B 108.5 . . ?
H47A C43 H47B 107.5 . . ?
C43 C44 H48A 109.5 . . ?
C43 C44 H48B 109.5 . . ?
H48A C44 H48B 109.5 . . ?
C43 C44 H48C 109.5 . . ?
H48A C44 H48C 109.5 . . ?
H48B C44 H48C 109.5 . . ?
N1 C45 C46 120(3) . . ?
N1 C45 H49A 107.3 . . ?
C46 C45 H49A 107.3 . . ?
N1 C45 H49B 107.3 . . ?
C46 C45 H49B 107.3 . . ?
H49A C45 H49B 106.9 . . ?
C45 C46 C47 116(3) . . ?
C45 C46 H50A 108.2 . . ?
C47 C46 H50A 108.2 . . ?
C45 C46 H50B 108.2 . . ?
C47 C46 H50B 108.2 . . ?
H50A C46 H50B 107.4 . . ?
C48 C47 C46 107(2) . . ?
C48 C47 H51A 110.4 . . ?
C46 C47 H51A 110.4 . . ?
C48 C47 H51B 110.4 . . ?
C46 C47 H51B 110.4 . . ?
H51A C47 H51B 108.6 . . ?
C47 C48 H52A 109.5 . . ?
C47 C48 H52B 109.5 . . ?
H52A C48 H52B 109.5 . . ?
C47 C48 H52C 109.5 . . ?
H52A C48 H52C 109.5 . . ?
H52B C48 H52C 109.5 . . ?
C50 C49 N1 117.9(18) . . ?
C50 C49 H53A 107.8 . . ?
N1 C49 H53A 107.8 . . ?
C50 C49 H53B 107.8 . . ?
N1 C49 H53B 107.8 . . ?
H53A C49 H53B 107.2 . . ?
C51 C50 C49 118(2) . . ?
C51 C50 H54A 107.7 . . ?
C49 C50 H54A 107.7 . . ?
C51 C50 H54B 107.7 . . ?
C49 C50 H54B 107.7 . . ?
H54A C50 H54B 107.1 . . ?
C52 C51 C50 113(2) . . ?
C52 C51 H55A 108.9 . . ?
C50 C51 H55A 108.9 . . ?
C52 C51 H55B 108.9 . . ?
C50 C51 H55B 108.9 . . ?
H55A C51 H55B 107.7 . . ?
C51 C52 H56A 109.5 . . ?
C51 C52 H56B 109.5 . . ?
H56A C52 H56B 109.5 . . ?
C51 C52 H56C 109.5 . . ?
H56A C52 H56C 109.5 . . ?
H56B C52 H56C 109.5 . . ?
N2 C53 C54 113.1(18) . . ?
N2 C53 H57A 109 . . ?
C54 C53 H57A 109 . . ?
N2 C53 H57B 109 . . ?
C54 C53 H57B 109 . . ?
H57A C53 H57B 107.8 . . ?
C55 C54 C53 105.1(18) . . ?
C55 C54 H58A 110.7 . . ?
C53 C54 H58A 110.7 . . ?
C55 C54 H58B 110.7 . . ?
C53 C54 H58B 110.7 . . ?
H58A C54 H58B 108.8 . . ?
C56 C55 C54 116(3) . . ?
C56 C55 H59A 108.2 . . ?
C54 C55 H59A 108.2 . . ?
C56 C55 H59B 108.2 . . ?
C54 C55 H59B 108.2 . . ?
H59A C55 H59B 107.4 . . ?
C55 C56 H60A 109.5 . . ?
C55 C56 H60B 109.5 . . ?
H60A C56 H60B 109.5 . . ?
C55 C56 H60C 109.5 . . ?
H60A C56 H60C 109.5 . . ?
H60B C56 H60C 109.5 . . ?
N2 C57 C58 115(2) . . ?
N2 C57 H61A 108.6 . . ?
C58 C57 H61A 108.6 . . ?
N2 C57 H61B 108.6 . . ?
C58 C57 H61B 108.6 . . ?
H61A C57 H61B 107.5 . . ?
C57 C58 C59 112(2) . . ?
C57 C58 H62A 109.1 . . ?
C59 C58 H62A 109.1 . . ?
C57 C58 H62B 109.1 . . ?
C59 C58 H62B 109.1 . . ?
H62A C58 H62B 107.9 . . ?
C60 C59 C58 108(2) . . ?
C60 C59 H63A 110.1 . . ?
C58 C59 H63A 110.1 . . ?
C60 C59 H63B 110.1 . . ?
C58 C59 H63B 110.1 . . ?
H63A C59 H63B 108.5 . . ?
C59 C60 H64A 109.5 . . ?
C59 C60 H64B 109.5 . . ?
H64A C60 H64B 109.5 . . ?
C59 C60 H64C 109.5 . . ?
H64A C60 H64C 109.5 . . ?
H64B C60 H64C 109.5 . . ?
N2 C61 C62 114.1(18) . . ?
N2 C61 H65A 108.7 . . ?
C62 C61 H65A 108.7 . . ?
N2 C61 H65B 108.7 . . ?
C62 C61 H65B 108.7 . . ?
H65A C61 H65B 107.6 . . ?
C61 C62 C63 110.5(19) . . ?
C61 C62 H66A 109.5 . . ?
C63 C62 H66A 109.5 . . ?
C61 C62 H66B 109.5 . . ?
C63 C62 H66B 109.5 . . ?
H66A C62 H66B 108.1 . . ?
C64 C63 C62 114(2) . . ?
C64 C63 H67A 108.8 . . ?
C62 C63 H67A 108.8 . . ?
C64 C63 H67B 108.8 . . ?
C62 C63 H67B 108.8 . . ?
H67A C63 H67B 107.7 . . ?
C63 C64 H68A 109.5 . . ?
C63 C64 H68B 109.5 . . ?
H68A C64 H68B 109.5 . . ?
C63 C64 H68C 109.5 . . ?
H68A C64 H68C 109.5 . . ?
H68B C64 H68C 109.5 . . ?
C66 C65 N2 114.9(19) . . ?
C66 C65 H69A 108.5 . . ?
N2 C65 H69A 108.5 . . ?
C66 C65 H69B 108.5 . . ?
N2 C65 H69B 108.5 . . ?
H69A C65 H69B 107.5 . . ?
C65 C66 C67 111(2) . . ?
C65 C66 H70A 109.4 . . ?
C67 C66 H70A 109.4 . . ?
C65 C66 H70B 109.4 . . ?
C67 C66 H70B 109.4 . . ?
H70A C66 H70B 108 . . ?
C68 C67 C66 114(2) . . ?
C68 C67 H71A 108.7 . . ?
C66 C67 H71A 108.7 . . ?
C68 C67 H71B 108.7 . . ?
C66 C67 H71B 108.7 . . ?
H71A C67 H71B 107.6 . . ?
C67 C68 H72A 109.5 . . ?
C67 C68 H72B 109.5 . . ?
H72A C68 H72B 109.5 . . ?
C67 C68 H72C 109.5 . . ?
H72A C68 H72C 109.5 . . ?
H72B C68 H72C 109.5 . . ?
C70 C69 H20A 109.5 . . ?
C70 C69 H20B 109.5 . . ?
H20A C69 H20B 109.5 . . ?
C70 C69 H20C 109.5 . . ?
H20A C69 H20C 109.5 . . ?
H20B C69 H20C 109.5 . . ?
C71 C70 C69 119(4) . . ?
C71 C70 H20K 107.6 . . ?
C69 C70 H20K 107.6 . . ?
C71 C70 H20L 107.6 . . ?
C69 C70 H20L 107.6 . . ?
H20K C70 H20L 107 . . ?
C70 C71 C72 123(3) . . ?
C70 C71 H20G 106.6 . . ?
C72 C71 H20G 106.6 . . ?
C70 C71 H20H 106.6 . . ?
C72 C71 H20H 106.6 . . ?
H20G C71 H20H 106.6 . . ?
C73 C72 C71 106(3) . . ?
C73 C72 H20I 110.4 . . ?
C71 C72 H20I 110.4 . . ?
C73 C72 H20J 110.4 . . ?
C71 C72 H20J 110.4 . . ?
H20I C72 H20J 108.6 . . ?
C72 C73 C74 107(3) . . ?
C72 C73 H20M 110.3 . . ?
C74 C73 H20M 110.3 . . ?
C72 C73 H20N 110.3 . . ?
C74 C73 H20N 110.3 . . ?
H20M C73 H20N 108.5 . . ?
C73 C74 H20D 109.5 . . ?
C73 C74 H20E 109.5 . . ?
H20D C74 H20E 109.5 . . ?
C73 C74 H20F 109.5 . . ?
H20D C74 H20F 109.5 . . ?
H20E C74 H20F 109.5 . . ?
Cl2 C75 Cl3 112.1(16) . . ?
Cl2 C75 Cl1 112.1(18) . . ?
Cl3 C75 Cl1 110.1(16) . . ?
Cl2 C75 H79 107.4 . . ?
Cl3 C75 H79 107.4 . . ?
Cl1 C75 H79 107.4 . . ?
Cl5 C76 Cl4 110(2) . . ?
Cl5 C76 Cl6 111.8(19) . . ?
Cl4 C76 Cl6 108.6(17) . . ?
Cl5 C76 H80 108.7 . . ?
Cl4 C76 H80 108.7 . . ?
Cl6 C76 H80 108.7 . . ?
Cl9 C77 Cl8 109.4(14) . . ?
Cl9 C77 Cl7 108.0(12) . . ?
Cl8 C77 Cl7 108.9(14) . . ?
Cl9 C77 H81 110.1 . . ?
Cl8 C77 H81 110.1 . . ?
Cl7 C77 H81 110.1 . . ?
Cl12 C78 Cl11 114(2) . . ?
Cl12 C78 Cl10 115(2) . . ?
Cl11 C78 Cl10 109.1(19) . . ?
Cl12 C78 H82 106.1 . . ?
Cl11 C78 H82 106.1 . . ?
Cl10 C78 H82 106.1 . . ?
C45 N1 C41 110.1(19) . . ?
C45 N1 C37 104(2) . . ?
C41 N1 C37 112.9(18) . . ?
C45 N1 C49 111(2) . . ?
C41 N1 C49 105.5(16) . . ?
C37 N1 C49 113.0(19) . . ?
C57 N2 C53 113(2) . . ?
C57 N2 C65 106.7(19) . . ?
C53 N2 C65 111.6(18) . . ?
C57 N2 C61 111(2) . . ?
C53 N2 C61 104.9(18) . . ?
C65 N2 C61 110(2) . . ?
C3 O1 C4 103.7(17) . . ?
C3 O2 C6 108.4(16) . . ?
C12 O3 C15 105.9(16) . . ?
C12 O4 C17 109.6(16) . . ?
C24 O5 C21 110.9(19) . . ?
C26 O6 C21 104.4(18) . . ?
C30 O7 C33 109(2) . . ?
C35 O8 C30 107.0(19) . . ?
C1 S1 Au1 100.9(7) . . ?
C1 S2 C2 102.1(9) . . ?
C9 S3 C8 103.7(10) . . ?
C9 S4 Au1 102.2(9) . . ?
C10 S5 Au1 102.4(8) . . ?
C10 S6 C11 100.6(9) . . ?
C14 S7 C13 101.4(10) . . ?
C14 S8 Au1 101.8(8) . . ?
C19 S9 Au2 102.9(8) . . ?
C19 S10 C20 99.3(11) . . ?
C22 S11 C23 98.9(11) . . ?
C23 S12 Au2 101.2(8) . . ?
C28 S13 Au2 102.1(7) . . ?
C28 S14 C29 102.1(11) . . ?
C32 S15 C31 100.6(10) . . ?
C32 S16 Au2 102.7(7) . . ?
S5 Au1 S1 179.5(2) . . ?
S5 Au1 S4 90.6(2) . . ?
S1 Au1 S4 89.8(2) . . ?
S5 Au1 S8 89.5(2) . . ?
S1 Au1 S8 90.1(2) . . ?
S4 Au1 S8 179.8(2) . . ?
S13 Au2 S16 89.2(2) . . ?
S13 Au2 S12 90.7(2) . . ?
S16 Au2 S12 178.8(2) . . ?
S13 Au2 S9 178.9(2) . . ?
S16 Au2 S9 91.0(2) . . ?
S12 Au2 S9 89.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C2 C3 O2 178.2(12) . . . . ?
S2 C2 C3 O1 59.4(19) . . . . ?
S2 C2 C3 C8 -63(2) . . . . ?
C5 C4 C6 O2 -152(2) . . . . ?
O1 C4 C6 O2 -29(3) . . . . ?
C5 C4 C6 C7 84(3) . . . . ?
O1 C4 C6 C7 -154(2) . . . . ?
O2 C3 C8 S3 177.7(14) . . . . ?
O1 C3 C8 S3 -67(2) . . . . ?
C2 C3 C8 S3 58(2) . . . . ?
S1 C1 C9 S3 -177.9(12) . . . . ?
S2 C1 C9 S3 -1(3) . . . . ?
S1 C1 C9 S4 5(3) . . . . ?
S2 C1 C9 S4 -178.5(11) . . . . ?
S6 C11 C12 O4 -172.4(12) . . . . ?
S6 C11 C12 O3 -55.4(18) . . . . ?
S6 C11 C12 C13 67(2) . . . . ?
O4 C12 C13 S7 178.0(15) . . . . ?
O3 C12 C13 S7 62(2) . . . . ?
C11 C12 C13 S7 -61(2) . . . . ?
S5 C10 C14 S7 -179.2(12) . . . . ?
S6 C10 C14 S7 6(3) . . . . ?
S5 C10 C14 S8 -7(3) . . . . ?
S6 C10 C14 S8 177.9(11) . . . . ?
O3 C15 C17 O4 -25(2) . . . . ?
C16 C15 C17 O4 -144(2) . . . . ?
O3 C15 C17 C18 -147(2) . . . . ?
C16 C15 C17 C18 95(3) . . . . ?
S10 C20 C21 O5 -61(2) . . . . ?
S10 C20 C21 O6 -174.2(15) . . . . ?
S10 C20 C21 C22 69(2) . . . . ?
O5 C21 C22 S11 54(3) . . . . ?
O6 C21 C22 S11 171.4(17) . . . . ?
C20 C21 C22 S11 -72(2) . . . . ?
S9 C19 C23 S12 0(3) . . . . ?
S10 C19 C23 S12 -179.8(13) . . . . ?
S9 C19 C23 S11 176.3(12) . . . . ?
S10 C19 C23 S11 -4(3) . . . . ?
O5 C24 C26 O6 -27(3) . . . . ?
C25 C24 C26 O6 -145(3) . . . . ?
O5 C24 C26 C27 -149(2) . . . . ?
C25 C24 C26 C27 92(3) . . . . ?
S14 C29 C30 O7 66(3) . . . . ?
S14 C29 C30 O8 -180.0(15) . . . . ?
S14 C29 C30 C31 -64(3) . . . . ?
O7 C30 C31 S15 -60(2) . . . . ?
C29 C30 C31 S15 69(3) . . . . ?
O8 C30 C31 S15 -173.9(17) . . . . ?
S14 C28 C32 S16 176.8(12) . . . . ?
S13 C28 C32 S16 -2(3) . . . . ?
S14 C28 C32 S15 5(3) . . . . ?
S13 C28 C32 S15 -173.7(11) . . . . ?
O7 C33 C35 O8 -37(3) . . . . ?
C34 C33 C35 O8 -153(2) . . . . ?
O7 C33 C35 C36 -155(3) . . . . ?
C34 C33 C35 C36 89(4) . . . . ?
N1 C37 C38 C39 -179(3) . . . . ?
C37 C38 C39 C40 176(3) . . . . ?
N1 C41 C42 C43 -174(2) . . . . ?
C41 C42 C43 C44 177(2) . . . . ?
N1 C45 C46 C47 175(3) . . . . ?
C45 C46 C47 C48 -103(4) . . . . ?
N1 C49 C50 C51 160(2) . . . . ?
C49 C50 C51 C52 -76(3) . . . . ?
N2 C53 C54 C55 -174(2) . . . . ?
C53 C54 C55 C56 76(3) . . . . ?
N2 C57 C58 C59 -164(2) . . . . ?
C57 C58 C59 C60 69(3) . . . . ?
N2 C61 C62 C63 -176(2) . . . . ?
C61 C62 C63 C64 -176(2) . . . . ?
N2 C65 C66 C67 -174(2) . . . . ?
C65 C66 C67 C68 -57(3) . . . . ?
C69 C70 C71 C72 168(4) . . . . ?
C70 C71 C72 C73 168(6) . . . . ?
C71 C72 C73 C74 176(3) . . . . ?
C46 C45 N1 C41 -58(4) . . . . ?
C46 C45 N1 C37 -179(3) . . . . ?
C46 C45 N1 C49 59(4) . . . . ?
C42 C41 N1 C45 -62(3) . . . . ?
C42 C41 N1 C37 54(3) . . . . ?
C42 C41 N1 C49 178(2) . . . . ?
C38 C37 N1 C45 175(2) . . . . ?
C38 C37 N1 C41 56(3) . . . . ?
C38 C37 N1 C49 -64(3) . . . . ?
C50 C49 N1 C45 63(3) . . . . ?
C50 C49 N1 C41 -177(2) . . . . ?
C50 C49 N1 C37 -53(3) . . . . ?
C58 C57 N2 C53 -52(3) . . . . ?
C58 C57 N2 C65 -176(2) . . . . ?
C58 C57 N2 C61 65(3) . . . . ?
C54 C53 N2 C57 -54(3) . . . . ?
C54 C53 N2 C65 66(3) . . . . ?
C54 C53 N2 C61 -175(2) . . . . ?
C66 C65 N2 C57 -178(2) . . . . ?
C66 C65 N2 C53 57(3) . . . . ?
C66 C65 N2 C61 -59(3) . . . . ?
C62 C61 N2 C57 57(3) . . . . ?
C62 C61 N2 C53 -180(2) . . . . ?
C62 C61 N2 C65 -60(3) . . . . ?
O2 C3 O1 C4 -29(2) . . . . ?
C2 C3 O1 C4 89(2) . . . . ?
C8 C3 O1 C4 -141.3(18) . . . . ?
C5 C4 O1 C3 161(2) . . . . ?
C6 C4 O1 C3 35(2) . . . . ?
O1 C3 O2 C6 10(2) . . . . ?
C2 C3 O2 C6 -110(2) . . . . ?
C8 C3 O2 C6 122(2) . . . . ?
C7 C6 O2 C3 137(2) . . . . ?
C4 C6 O2 C3 13(3) . . . . ?
O4 C12 O3 C15 8(2) . . . . ?
C13 C12 O3 C15 124.3(18) . . . . ?
C11 C12 O3 C15 -109.1(18) . . . . ?
C17 C15 O3 C12 11(2) . . . . ?
C16 C15 O3 C12 134(2) . . . . ?
O3 C12 O4 C17 -26(2) . . . . ?
C13 C12 O4 C17 -141.9(19) . . . . ?
C11 C12 O4 C17 92(2) . . . . ?
C18 C17 O4 C12 153(2) . . . . ?
C15 C17 O4 C12 31(2) . . . . ?
C26 C24 O5 C21 11(3) . . . . ?
C25 C24 O5 C21 133(3) . . . . ?
O6 C21 O5 C24 8(3) . . . . ?
C22 C21 O5 C24 126(2) . . . . ?
C20 C21 O5 C24 -107(2) . . . . ?
C24 C26 O6 C21 31(3) . . . . ?
C27 C26 O6 C21 159(3) . . . . ?
O5 C21 O6 C26 -24(3) . . . . ?
C22 C21 O6 C26 -148(2) . . . . ?
C20 C21 O6 C26 92(2) . . . . ?
C29 C30 O7 C33 91(2) . . . . ?
O8 C30 O7 C33 -24(3) . . . . ?
C31 C30 O7 C33 -137(2) . . . . ?
C34 C33 O7 C30 155(2) . . . . ?
C35 C33 O7 C30 38(3) . . . . ?
C33 C35 O8 C30 23(3) . . . . ?
C36 C35 O8 C30 147(2) . . . . ?
O7 C30 O8 C35 -1(3) . . . . ?
C29 C30 O8 C35 -119(2) . . . . ?
C31 C30 O8 C35 118(2) . . . . ?
C9 C1 S1 Au1 -5(2) . . . . ?
S2 C1 S1 Au1 177.9(9) . . . . ?
C9 C1 S2 C2 -69(2) . . . . ?
S1 C1 S2 C2 108.3(12) . . . . ?
C3 C2 S2 C1 83.7(17) . . . . ?
C1 C9 S3 C8 67(2) . . . . ?
S4 C9 S3 C8 -116.0(11) . . . . ?
C3 C8 S3 C9 -73.3(18) . . . . ?
C1 C9 S4 Au1 -1.4(19) . . . . ?
S3 C9 S4 Au1 -179.0(9) . . . . ?
C14 C10 S5 Au1 5.9(19) . . . . ?
S6 C10 S5 Au1 -179.4(9) . . . . ?
C14 C10 S6 C11 68.7(18) . . . . ?
S5 C10 S6 C11 -106.5(13) . . . . ?
C12 C11 S6 C10 -90.2(16) . . . . ?
C10 C14 S7 C13 -72(2) . . . . ?
S8 C14 S7 C13 116.1(11) . . . . ?
C12 C13 S7 C14 76.6(18) . . . . ?
C10 C14 S8 Au1 4.1(18) . . . . ?
S7 C14 S8 Au1 177.0(9) . . . . ?
C23 C19 S9 Au2 1.4(19) . . . . ?
S10 C19 S9 Au2 -178.8(10) . . . . ?
C23 C19 S10 C20 75(2) . . . . ?
S9 C19 S10 C20 -104.8(14) . . . . ?
C21 C20 S10 C19 -85.9(18) . . . . ?
C21 C22 S11 C23 90.5(19) . . . . ?
C19 C23 S11 C22 -69.6(19) . . . . ?
S12 C23 S11 C22 107.1(13) . . . . ?
C19 C23 S12 Au2 -1(2) . . . . ?
S11 C23 S12 Au2 -177.8(9) . . . . ?
C32 C28 S13 Au2 -1(2) . . . . ?
S14 C28 S13 Au2 179.9(9) . . . . ?
C32 C28 S14 C29 -72(2) . . . . ?
S13 C28 S14 C29 107.3(14) . . . . ?
C30 C29 S14 C28 78(2) . . . . ?
C28 C32 S15 C31 67(2) . . . . ?
S16 C32 S15 C31 -105.3(13) . . . . ?
C30 C31 S15 C32 -87.2(19) . . . . ?
C28 C32 S16 Au2 4(2) . . . . ?
S15 C32 S16 Au2 175.8(9) . . . . ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1473922'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_date             2016-04-07T14:55:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C10 H12 Au S8, C16 H36 N'
_chemical_formula_sum            'C26 H48 Au N S8'
_chemical_formula_weight         828.1
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4652(14)
_cell_length_b                   10.8360(9)
_cell_length_c                   17.7614(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.474(4)
_cell_angle_gamma                90
_cell_volume                     3361.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.61
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_T_max  0.280

#----------------------------- Remark ------------------------------------#
# SADABS output:                                                          #
# Estimated minimum and maximum transmission:  0.5476  0.7456             #
# The ratio of these values is more reliable than their absolute values!  #
#-------------------------------------------------------------------------#




#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_ub_11      -0.048213
_diffrn_orient_matrix_ub_12      0.041925
_diffrn_orient_matrix_ub_13      0.015986
_diffrn_orient_matrix_ub_21      -0.007765
_diffrn_orient_matrix_ub_22      -0.064619
_diffrn_orient_matrix_ub_23      0.039401
_diffrn_orient_matrix_ub_31      0.029896
_diffrn_orient_matrix_ub_32      0.050825
_diffrn_orient_matrix_ub_33      0.036907
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_number            51067
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.741
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_reflns_Friedel_coverage         0
_reflns_number_total             7725
_reflns_number_gt                6913
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+1.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7725
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.406
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.62044(13) -0.0006(2) 0.37729(13) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.47641(12) -0.0976(2) 0.33419(13) 0.0235(5) Uani 1 1 d . . . . .
H2A H 0.453 -0.157 0.3002 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4832 -0.138 0.3825 0.028 Uiso 1 1 calc R U . . .
C3 C 0.42112(13) 0.0095(2) 0.34422(14) 0.0244(5) Uani 1 1 d . . . . .
H3A H 0.4181 0.0552 0.2973 0.029 Uiso 1 1 calc R U . . .
H3B H 0.3706 -0.0236 0.3541 0.029 Uiso 1 1 calc R U . . .
C4 C 0.44246(12) 0.0981(2) 0.40709(12) 0.0222(5) Uani 1 1 d . . . . .
H4A H 0.4536 0.0504 0.4521 0.027 Uiso 1 1 calc R U . . .
H4B H 0.3983 0.1494 0.4177 0.027 Uiso 1 1 calc R U . . .
C5 C 0.60218(12) 0.1039(2) 0.41365(12) 0.0171(4) Uani 1 1 d . . . . .
C6 C 0.88565(13) 0.0308(2) 0.62403(13) 0.0214(5) Uani 1 1 d . . . . .
C7 C 1.03087(13) 0.1001(2) 0.67765(15) 0.0320(6) Uani 1 1 d . . . . .
H7A H 1.0315 0.1353 0.6274 0.038 Uiso 1 1 calc R U . . .
H7B H 1.0555 0.1588 0.7112 0.038 Uiso 1 1 calc R U . . .
C8 C 1.07867(14) -0.0173(3) 0.67709(16) 0.0342(6) Uani 1 1 d . . . . .
H8A H 1.1322 0.0054 0.673 0.041 Uiso 1 1 calc R U . . .
H8B H 1.0724 -0.059 0.725 0.041 Uiso 1 1 calc R U . . .
C9 C 1.05924(12) -0.1076(2) 0.61429(14) 0.0290(6) Uani 1 1 d . . . . .
H9A H 1.0994 -0.1693 0.6123 0.035 Uiso 1 1 calc R U . . .
H9B H 1.0597 -0.0632 0.5669 0.035 Uiso 1 1 calc R U . . .
C10 C 0.90090(12) -0.0771(2) 0.58925(12) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.68465(12) -0.3940(2) 0.53872(11) 0.0181(5) Uani 1 1 d . . . . .
H11A H 0.6473 -0.3556 0.5713 0.022 Uiso 1 1 calc R U . . .
H11B H 0.7126 -0.3283 0.5141 0.022 Uiso 1 1 calc R U . . .
C12 C 0.64165(13) -0.4671(2) 0.47842(12) 0.0210(5) Uani 1 1 d . . . . .
H12A H 0.6771 -0.4949 0.4402 0.025 Uiso 1 1 calc R U . . .
H12B H 0.618 -0.5391 0.5008 0.025 Uiso 1 1 calc R U . . .
C13 C 0.58037(12) -0.3852(2) 0.44266(12) 0.0224(5) Uani 1 1 d . . . . .
H13A H 0.5445 -0.3598 0.4811 0.027 Uiso 1 1 calc R U . . .
H13B H 0.6043 -0.3115 0.4227 0.027 Uiso 1 1 calc R U . . .
C14 C 0.53685(14) -0.4502(2) 0.37962(13) 0.0296(6) Uani 1 1 d . . . . .
H14A H 0.5723 -0.4785 0.3424 0.044 Uiso 1 1 calc R U . . .
H14B H 0.5012 -0.3938 0.3568 0.044 Uiso 1 1 calc R U . . .
H14C H 0.5096 -0.5195 0.3998 0.044 Uiso 1 1 calc R U . . .
C15 C 0.69602(12) -0.5570(2) 0.63607(12) 0.0185(5) Uani 1 1 d . . . . .
H15A H 0.6795 -0.625 0.6043 0.022 Uiso 1 1 calc R U . . .
H15B H 0.6504 -0.5158 0.654 0.022 Uiso 1 1 calc R U . . .
C16 C 0.73905(12) -0.6100(2) 0.70372(11) 0.0181(5) Uani 1 1 d . . . . .
H16A H 0.7464 -0.5462 0.7414 0.022 Uiso 1 1 calc R U . . .
H16B H 0.7891 -0.6389 0.6882 0.022 Uiso 1 1 calc R U . . .
C17 C 0.69361(13) -0.7172(2) 0.73739(12) 0.0204(5) Uani 1 1 d . . . . .
H17A H 0.6439 -0.6877 0.7533 0.025 Uiso 1 1 calc R U . . .
H17B H 0.6855 -0.78 0.6992 0.025 Uiso 1 1 calc R U . . .
C18 C 0.73562(15) -0.7736(2) 0.80441(13) 0.0298(6) Uani 1 1 d . . . . .
H18A H 0.7828 -0.8095 0.7879 0.045 Uiso 1 1 calc R U . . .
H18B H 0.7043 -0.8363 0.8267 0.045 Uiso 1 1 calc R U . . .
H18C H 0.7463 -0.7105 0.841 0.045 Uiso 1 1 calc R U . . .
C19 C 0.79690(12) -0.53954(19) 0.54003(12) 0.0189(5) Uani 1 1 d . . . . .
H19A H 0.8291 -0.5884 0.5733 0.023 Uiso 1 1 calc R U . . .
H19B H 0.7678 -0.5964 0.5088 0.023 Uiso 1 1 calc R U . . .
C20 C 0.84838(13) -0.4637(2) 0.48931(13) 0.0215(5) Uani 1 1 d . . . . .
H20A H 0.8824 -0.4136 0.52 0.026 Uiso 1 1 calc R U . . .
H20B H 0.8172 -0.4086 0.4588 0.026 Uiso 1 1 calc R U . . .
C21 C 0.89555(13) -0.5463(2) 0.43819(12) 0.0249(5) Uani 1 1 d . . . . .
H21A H 0.9204 -0.6098 0.4681 0.03 Uiso 1 1 calc R U . . .
H21B H 0.8619 -0.5866 0.402 0.03 Uiso 1 1 calc R U . . .
C22 C 0.95582(14) -0.4726(3) 0.39656(14) 0.0336(6) Uani 1 1 d . . . . .
H22A H 0.9312 -0.412 0.3653 0.05 Uiso 1 1 calc R U . . .
H22B H 0.9855 -0.5272 0.3658 0.05 Uiso 1 1 calc R U . . .
H22C H 0.9888 -0.4322 0.4323 0.05 Uiso 1 1 calc R U . . .
C23 C 0.78550(11) -0.37542(19) 0.63657(11) 0.0164(4) Uani 1 1 d . . . . .
H23A H 0.8192 -0.4219 0.6697 0.02 Uiso 1 1 calc R U . . .
H23B H 0.8176 -0.3261 0.6039 0.02 Uiso 1 1 calc R U . . .
C24 C 0.73815(12) -0.2885(2) 0.68447(12) 0.0186(5) Uani 1 1 d . . . . .
H24A H 0.6979 -0.3344 0.7092 0.022 Uiso 1 1 calc R U . . .
H24B H 0.7144 -0.2264 0.6526 0.022 Uiso 1 1 calc R U . . .
C25 C 0.78898(12) -0.2261(2) 0.74346(11) 0.0182(5) Uani 1 1 d . . . . .
H25A H 0.8041 -0.2864 0.7811 0.022 Uiso 1 1 calc R U . . .
H25B H 0.835 -0.1959 0.7195 0.022 Uiso 1 1 calc R U . . .
C26 C 0.74856(14) -0.1189(2) 0.78196(13) 0.0272(5) Uani 1 1 d . . . . .
H26A H 0.7374 -0.0558 0.7456 0.041 Uiso 1 1 calc R U . . .
H26B H 0.7811 -0.0859 0.8208 0.041 Uiso 1 1 calc R U . . .
H26C H 0.7017 -0.1477 0.8037 0.041 Uiso 1 1 calc R U . . .
N2 N 0.74087(10) -0.46636(16) 0.58799(10) 0.0161(4) Uani 1 1 d . . . . .
S1 S 0.69957(3) -0.09261(5) 0.40167(3) 0.02011(12) Uani 1 1 d . . . . .
S2 S 0.57021(3) -0.05826(6) 0.29817(3) 0.02353(13) Uani 1 1 d . . . . .
S3 S 0.52371(3) 0.19826(5) 0.38867(3) 0.02331(13) Uani 1 1 d . . . . .
S4 S 0.65514(3) 0.16111(5) 0.49090(3) 0.01850(12) Uani 1 1 d . . . . .
S5 S 0.81415(3) 0.13293(5) 0.59259(3) 0.02298(13) Uani 1 1 d . . . . .
S6 S 0.93180(3) 0.08357(7) 0.70603(3) 0.03243(16) Uani 1 1 d . . . . .
S7 S 0.96796(3) -0.18641(6) 0.62220(4) 0.02677(14) Uani 1 1 d . . . . .
S8 S 0.85136(3) -0.12594(5) 0.50813(3) 0.01973(12) Uani 1 1 d . . . . .
Au01 Au 0.75512(2) 0.02033(2) 0.49812(2) 0.01455(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C5 1.343(3) . ?
C1 S1 1.756(2) . ?
C1 S2 1.765(2) . ?
C2 C3 1.521(3) . ?
C2 S2 1.814(2) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.517(3) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 S3 1.818(2) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 S4 1.761(2) . ?
C5 S3 1.763(2) . ?
C6 C10 1.350(3) . ?
C6 S6 1.754(2) . ?
C6 S5 1.756(2) . ?
C7 C8 1.522(4) . ?
C7 S6 1.815(2) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C9 1.520(3) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 S7 1.815(2) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 S8 1.756(2) . ?
C10 S7 1.763(2) . ?
C11 C12 1.525(3) . ?
C11 N2 1.527(2) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.524(3) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.521(3) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 N2 1.523(3) . ?
C15 C16 1.524(3) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 C17 1.531(3) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.521(3) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.519(3) . ?
C19 N2 1.525(3) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.518(3) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.519(3) . ?
C23 N2 1.521(2) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.524(3) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
S1 Au01 2.3123(5) . ?
S4 Au01 2.3214(5) . ?
S5 Au01 2.3105(6) . ?
S8 Au01 2.3161(6) . ?

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
C5 C1 S1 123.36(17) . . ?
C5 C1 S2 124.26(18) . . ?
S1 C1 S2 112.34(13) . . ?
C3 C2 S2 115.98(17) . . ?
C3 C2 H2A 108.3 . . ?
S2 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
S2 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C2 114.64(19) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 S3 115.65(16) . . ?
C3 C4 H4A 108.4 . . ?
S3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
S3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C1 C5 S4 123.09(17) . . ?
C1 C5 S3 123.70(17) . . ?
S4 C5 S3 113.21(12) . . ?
C10 C6 S6 124.83(18) . . ?
C10 C6 S5 122.87(17) . . ?
S6 C6 S5 112.28(13) . . ?
C8 C7 S6 116.33(19) . . ?
C8 C7 H7A 108.2 . . ?
S6 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
S6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 115.1(2) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 S7 115.92(18) . . ?
C8 C9 H9A 108.3 . . ?
S7 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
S7 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C6 C10 S8 122.61(17) . . ?
C6 C10 S7 124.29(17) . . ?
S8 C10 S7 113.03(13) . . ?
C12 C11 N2 116.53(18) . . ?
C12 C11 H11A 108.2 . . ?
N2 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
N2 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C13 C12 C11 109.31(18) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 112.47(19) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
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 . . ?
N2 C15 C16 115.63(17) . . ?
N2 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 109.87(17) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.23(18) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 115.81(17) . . ?
C20 C19 H19A 108.3 . . ?
N2 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N2 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 111.18(19) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108 . . ?
C22 C21 C20 111.2(2) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 116.16(16) . . ?
C24 C23 H23A 108.2 . . ?
N2 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
N2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 110.07(17) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 112.14(18) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 N2 C15 111.32(16) . . ?
C23 N2 C19 109.01(16) . . ?
C15 N2 C19 108.25(16) . . ?
C23 N2 C11 108.46(15) . . ?
C15 N2 C11 108.75(16) . . ?
C19 N2 C11 111.07(16) . . ?
C1 S1 Au01 101.92(8) . . ?
C1 S2 C2 104.28(11) . . ?
C5 S3 C4 102.40(10) . . ?
C5 S4 Au01 101.64(7) . . ?
C6 S5 Au01 102.12(8) . . ?
C6 S6 C7 103.53(11) . . ?
C10 S7 C9 103.87(11) . . ?
C10 S8 Au01 102.06(8) . . ?
S5 Au01 S1 178.25(2) . . ?
S5 Au01 S8 89.22(2) . . ?
S1 Au01 S8 89.68(2) . . ?
S5 Au01 S4 91.379(19) . . ?
S1 Au01 S4 89.773(19) . . ?
S8 Au01 S4 177.495(19) . . ?

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
S2 C2 C3 C4 -69.3(2) . . . . ?
C2 C3 C4 S3 72.7(2) . . . . ?
S1 C1 C5 S4 -0.5(3) . . . . ?
S2 C1 C5 S4 -178.20(12) . . . . ?
S1 C1 C5 S3 178.97(12) . . . . ?
S2 C1 C5 S3 1.2(3) . . . . ?
S6 C7 C8 C9 71.7(3) . . . . ?
C7 C8 C9 S7 -70.3(3) . . . . ?
S6 C6 C10 S8 178.81(13) . . . . ?
S5 C6 C10 S8 0.7(3) . . . . ?
S6 C6 C10 S7 2.2(3) . . . . ?
S5 C6 C10 S7 -175.91(12) . . . . ?
N2 C11 C12 C13 171.89(18) . . . . ?
C11 C12 C13 C14 177.78(19) . . . . ?
N2 C15 C16 C17 -168.90(18) . . . . ?
C15 C16 C17 C18 179.12(18) . . . . ?
N2 C19 C20 C21 -173.88(17) . . . . ?
C19 C20 C21 C22 -170.96(19) . . . . ?
N2 C23 C24 C25 166.08(17) . . . . ?
C23 C24 C25 C26 168.02(19) . . . . ?
C24 C23 N2 C15 -64.6(2) . . . . ?
C24 C23 N2 C19 176.10(17) . . . . ?
C24 C23 N2 C11 55.1(2) . . . . ?
C16 C15 N2 C23 -43.7(2) . . . . ?
C16 C15 N2 C19 76.1(2) . . . . ?
C16 C15 N2 C11 -163.10(18) . . . . ?
C20 C19 N2 C23 -57.4(2) . . . . ?
C20 C19 N2 C15 -178.60(18) . . . . ?
C20 C19 N2 C11 62.1(2) . . . . ?
C12 C11 N2 C23 172.27(18) . . . . ?
C12 C11 N2 C15 -66.5(2) . . . . ?
C12 C11 N2 C19 52.5(2) . . . . ?
C5 C1 S1 Au01 -2.9(2) . . . . ?
S2 C1 S1 Au01 175.08(10) . . . . ?
C5 C1 S2 C2 -65.7(2) . . . . ?
S1 C1 S2 C2 116.29(14) . . . . ?
C3 C2 S2 C1 79.44(19) . . . . ?
C1 C5 S3 C4 64.7(2) . . . . ?
S4 C5 S3 C4 -115.81(12) . . . . ?
C3 C4 S3 C5 -84.19(18) . . . . ?
C1 C5 S4 Au01 3.5(2) . . . . ?
S3 C5 S4 Au01 -175.97(9) . . . . ?
C10 C6 S5 Au01 7.0(2) . . . . ?
S6 C6 S5 Au01 -171.37(10) . . . . ?
C10 C6 S6 C7 62.6(2) . . . . ?
S5 C6 S6 C7 -119.12(14) . . . . ?
C8 C7 S6 C6 -81.2(2) . . . . ?
C6 C10 S7 C9 -65.7(2) . . . . ?
S8 C10 S7 C9 117.44(13) . . . . ?
C8 C9 S7 C10 80.1(2) . . . . ?
C6 C10 S8 Au01 -7.9(2) . . . . ?
S7 C10 S8 Au01 169.06(9) . . . . ?

