# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1553193'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT058_1                   
;
PROBLEM: Maximum Transmission Factor Missing  ...  
RESPONSE: Solved as a twin with treated disorder.
;

_vrf_PLAT059_1                   
;
PROBLEM: Minimum Transmission Factor Missing  ...  
RESPONSE: Solved as a twin with treated disorder.
;

_vrf_PLAT308_1                   
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)...  
RESPONSE: Treated artefacts of heavy atoms due a twinning.
;
_vrf_PLAT701_1                   
;
PROBLEM: Bond    Calc   2.2263(2),  ...  
RESPONSE: Heavily disordered twinned structure.
;

_vrf_PLAT702_1                   
;
PROBLEM: Angle   Calc   171.29(1), Rep     ...  
RESPONSE:  Heavily disordered twinned structure.
;

_vrf_PLAT880_1                   
;
PROBLEM: Missing datum for _diffrn_reflns_number ....  
RESPONSE: Heavily disordered twinned structure.
;
_vrf_PLAT881_1                   
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_e ...  
RESPONSE: Heavily disordered twinned structure.
;

_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....  
RESPONSE: Heavily disordered twinned structure.
;

_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...  
RESPONSE: Heavily disordered twinned structure.
;
# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H23 As Au Cl2 N2), 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H50 As2 Au2 Cl6 N4'
_chemical_formula_weight         1271.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0572(12)
_cell_length_b                   13.0875(14)
_cell_length_c                   13.0867(14)
_cell_angle_alpha                75.690(4)
_cell_angle_beta                 88.784(3)
_cell_angle_gamma                88.826(3)
_cell_volume                     2166.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13015
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    8.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.589
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            ?
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_max         30.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             13015
_reflns_number_gt                12053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+129.0029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13015
_refine_ls_number_parameters     423
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1227
_refine_ls_wR_factor_ref         0.3189
_refine_ls_wR_factor_gt          0.3138
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.30808(8) 0.85515(9) 0.45892(8) 0.0341(2) Uani 0.7 1 d . . P A 1
Cl5 Cl -0.1031(11) 0.6994(10) 0.5338(10) 0.113(4) Uani 1 1 d . U . . .
C9 C -0.026(3) 0.387(3) 0.732(2) 0.082(10) Uani 1 1 d . . . . .
H9A H -0.0646 0.3265 0.7274 0.123 Uiso 1 1 calc R U . . .
H9B H 0.0425 0.3647 0.7535 0.123 Uiso 1 1 calc R U . . .
H9C H -0.0236 0.4362 0.6642 0.123 Uiso 1 1 calc R U . . .
N1 N -0.0703(15) 0.3615(15) 0.9175(17) 0.046(5) Uani 1 1 d . . . B 1
C13 C 0.1964(18) 0.0176(17) 1.0645(16) 0.042(5) Uani 1 1 d . . . . .
C16 C 0.166(2) -0.005(2) 0.9613(17) 0.048(5) Uani 1 1 d . . . . .
H16A H 0.1016 -0.0406 0.9707 0.071 Uiso 1 1 calc R U . . .
H16B H 0.2175 -0.0488 0.9395 0.071 Uiso 1 1 calc R U . . .
H16C H 0.1594 0.0602 0.9084 0.071 Uiso 1 1 calc R U . . .
As2 As 0.4507 0.7398 0.4632 0.0354(5) Uani 0.7 1 d . . P A 1
C24 C 0.2915(17) 0.5280(15) 0.5612(17) 0.037(4) Uani 1 1 d . . . . .
As1 As 0.04065(18) 0.23162(19) 0.96843(17) 0.0352(5) Uani 0.9 1 d . . P B 1
C20 C 0.626(2) 0.720(2) 0.779(2) 0.050(6) Uani 1 1 d . . . . .
H20 H 0.6616 0.7164 0.8402 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3226 0.4524 0.9515 0.0406(10) Uani 0.96 1 d . . P B 1
C11 C -0.187(3) 0.477(3) 0.786(3) 0.091(12) Uani 1 1 d . . . . .
H11A H -0.2151 0.5070 0.8412 0.136 Uiso 1 1 calc R U . . .
H11B H -0.2277 0.4191 0.7801 0.136 Uiso 1 1 calc R U . . .
H11C H -0.1871 0.5303 0.7207 0.136 Uiso 1 1 calc R U . . .
Cl2 Cl 0.1686(4) 0.9730(4) 0.4468(5) 0.0385(11) Uani 0.9 1 d . . P A 1
Cl4 Cl 0.5640(7) 0.3345(8) 0.8097(7) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.335(2) 0.491(3) 0.470(3) 0.069(8) Uani 1 1 d . . . . .
H25A H 0.3968 0.4515 0.4906 0.104 Uiso 1 1 calc R U . . .
H25B H 0.3491 0.5508 0.4127 0.104 Uiso 1 1 calc R U . . .
H25C H 0.2860 0.4471 0.4483 0.104 Uiso 1 1 calc R U . . .
Cl6 Cl -0.0737(8) 0.8499(7) 0.3341(7) 0.075(2) Uani 1 1 d . . . . .
C32 C 0.646(2) 1.025(2) 0.304(2) 0.055(6) Uani 1 1 d . . . . .
H32A H 0.6067 1.0690 0.3397 0.082 Uiso 1 1 calc R U . . .
H32B H 0.6586 1.0631 0.2321 0.082 Uiso 1 1 calc R U . . .
H32C H 0.7096 1.0054 0.3388 0.082 Uiso 1 1 calc R U . . .
N4 N 0.5617(13) 0.8676(12) 0.4169(12) 0.031(3) Uani 1 1 d . . . A 1
C31 C 0.4813(19) 0.959(2) 0.2529(16) 0.050(6) Uani 1 1 d . . . . .
H31A H 0.4469 1.0062 0.2884 0.075 Uiso 1 1 calc R U . . .
H31B H 0.4398 0.8983 0.2575 0.075 Uiso 1 1 calc R U . . .
H31C H 0.4927 0.9942 0.1802 0.075 Uiso 1 1 calc R U . . .
N2 N 0.1152(14) 0.0922(14) 1.0864(13) 0.035(3) Uani 1 1 d . . . . .
C29 C 0.5842(18) 0.924(2) 0.3052(18) 0.045(5) Uani 1 1 d . . . . .
C30 C 0.639(2) 0.852(3) 0.2514(19) 0.061(7) Uani 1 1 d . . . . .
H30A H 0.5985 0.7907 0.2553 0.092 Uiso 1 1 calc R U . . .
H30B H 0.7035 0.8307 0.2851 0.092 Uiso 1 1 calc R U . . .
H30C H 0.6514 0.8873 0.1788 0.092 Uiso 1 1 calc R U . . .
N3 N 0.3700(14) 0.6034(14) 0.5845(16) 0.041(4) Uani 1 1 d . . . A 1
C6 C -0.0115(19) 0.1524(16) 1.1861(17) 0.039(4) Uani 1 1 d . . . . .
C2 C -0.1164(17) 0.2960(18) 1.0938(16) 0.038(4) Uani 1 1 d . . . . .
C14 C 0.201(3) -0.086(3) 1.149(2) 0.077(10) Uani 1 1 d . . . . .
H14A H 0.2182 -0.0724 1.2152 0.115 Uiso 1 1 calc R U . . .
H14B H 0.2532 -0.1314 1.1294 0.115 Uiso 1 1 calc R U . . .
H14C H 0.1363 -0.1199 1.1550 0.115 Uiso 1 1 calc R U . . .
C3 C -0.1796(18) 0.2894(19) 1.180(2) 0.049(5) Uani 1 1 d . . . . .
H3 H -0.2376 0.3326 1.1750 0.058 Uiso 1 1 calc R U . . .
C27 C 0.191(2) 0.591(2) 0.535(3) 0.072(9) Uani 1 1 d . . . . .
H27A H 0.1651 0.6112 0.5963 0.108 Uiso 1 1 calc R U . . .
H27B H 0.1415 0.5479 0.5125 0.108 Uiso 1 1 calc R U . . .
H27C H 0.2031 0.6529 0.4792 0.108 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5926(14) 0.2072(13) 1.0201(12) 0.133(5) Uani 1 1 d . U . . .
C8 C -0.0771(19) 0.4394(19) 0.8129(17) 0.043(5) Uani 1 1 d . . . . .
C33 C 0.560(3) 0.328(3) 0.947(3) 0.086(11) Uani 1 1 d . . . . .
H33A H 0.6059 0.3798 0.9613 0.103 Uiso 1 1 calc R U . . .
H33B H 0.4909 0.3463 0.9667 0.103 Uiso 1 1 calc R U . . .
C10 C -0.012(3) 0.535(2) 0.816(3) 0.077(10) Uani 1 1 d . . . . .
H10A H -0.0416 0.5703 0.8655 0.116 Uiso 1 1 calc R U . . .
H10B H -0.0096 0.5822 0.7470 0.116 Uiso 1 1 calc R U . . .
H10C H 0.0563 0.5111 0.8368 0.116 Uiso 1 1 calc R U . . .
C15 C 0.2978(18) 0.075(2) 1.055(2) 0.051(6) Uani 1 1 d . . . . .
H15A H 0.3139 0.0888 1.1212 0.076 Uiso 1 1 calc R U . . .
H15B H 0.2922 0.1409 1.0021 0.076 Uiso 1 1 calc R U . . .
H15C H 0.3511 0.0324 1.0341 0.076 Uiso 1 1 calc R U . . .
C34 C -0.045(2) 0.812(2) 0.469(3) 0.060(7) Uani 1 1 d . . . . .
H34A H 0.0290 0.8024 0.4765 0.072 Uiso 1 1 calc R U . . .
H34B H -0.0655 0.8685 0.5017 0.072 Uiso 1 1 calc R U . . .
C26 C 0.275(2) 0.436(2) 0.654(2) 0.051(6) Uiso 1 1 d . . . . .
H26A H 0.2411 0.4597 0.7105 0.077 Uiso 1 1 calc R U . . .
H26B H 0.3395 0.4036 0.6782 0.077 Uiso 1 1 calc R U . . .
H26C H 0.2326 0.3849 0.6342 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4097(17) 0.5868(17) 0.6731(19) 0.043(5) Uani 1 1 d . . . . .
H23 H 0.3894 0.5310 0.7284 0.052 Uiso 1 1 calc R U . A 1
C12 C 0.074(2) 0.077(2) 1.176(2) 0.057(7) Uani 1 1 d . . . . .
H12 H 0.0951 0.0232 1.2326 0.069 Uiso 1 1 calc R U . . .
C1 C -0.0349(19) 0.2281(18) 1.0943(16) 0.041(5) Uani 1 1 d . . . B 1
C5 C -0.074(2) 0.146(2) 1.2790(19) 0.050(6) Uani 1 1 d . . . . .
H5 H -0.0602 0.0959 1.3409 0.060 Uiso 1 1 calc R U . . .
C21 C 0.651(2) 0.793(2) 0.686(2) 0.058(7) Uani 1 1 d . . . . .
H21 H 0.7067 0.8362 0.6859 0.069 Uiso 1 1 calc R U . C 1
C17 C 0.5151(16) 0.7358(16) 0.5978(16) 0.036(4) Uani 1 1 d . . . A 1
C28 C 0.6167(18) 0.8735(16) 0.4920(17) 0.040(4) Uani 1 1 d . . . . .
H28 H 0.6687 0.9226 0.4822 0.047 Uiso 1 1 calc R U . A 1
C22 C 0.5984(17) 0.803(2) 0.594(2) 0.051(6) Uani 1 1 d . . . A 1
C18 C 0.4872(17) 0.6570(18) 0.6855(15) 0.039(4) Uani 1 1 d . . . A 1
C4 C -0.156(2) 0.216(2) 1.2758(19) 0.049(5) Uani 1 1 d . . . . .
H4 H -0.1946 0.2151 1.3364 0.059 Uiso 1 1 calc R U . . .
C7 C -0.1351(19) 0.369(2) 0.992(2) 0.052(6) Uani 1 1 d . . . . .
H7 H -0.1896 0.4170 0.9810 0.062 Uiso 1 1 calc R U . B 1
C19 C 0.546(2) 0.652(2) 0.779(2) 0.055(6) Uani 1 1 d . . . . .
H19 H 0.5303 0.6014 0.8405 0.065 Uiso 1 1 calc R U . A 1
Au2A Au 0.3129 0.8431 0.4399 0.0341(2) Uani 0.08 1 d . . P D 2
Au1 Au 0.18193(7) 0.34342(7) 0.96543(7) 0.0348(2) Uani 0.9 1 d . . P B 1
As2A As 0.4553 0.7248 0.4431 0.0354(5) Uani 0.08 1 d . . P D 2
Cl2A Cl 0.1708 0.9425 0.4182 0.0385(11) Uani 0.1 1 d . . P D 2
Au2B Au 0.3104 0.8634 0.4728 0.0341(2) Uani 0.22 1 d . . P E 3
As2B As 0.4511 0.7460 0.4800 0.0354(5) Uani 0.22 1 d . . P E 3
Au1A Au 0.2029 0.3209 0.9370 0.0348(2) Uani 0.06 1 d . . P F 2
Au1B Au 0.1960 0.3835 0.9914 0.0348(2) Uani 0.04 1 d . . P G 3
As1B As 0.0636 0.2826 0.9999 0.0352(5) Uani 0.04 1 d . . P G 3
As1A As 0.0528 0.1999 0.9183 0.0352(5) Uani 0.06 1 d . . P F 2
Cl1B Cl 0.3152 0.4860 1.0000 0.0406(10) Uani 0.04 1 d . . P G 3


_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
Au2 Cl2 2.345(6) . ?
Au2 As2 2.3655(12) . ?
Cl5 C34 1.70(3) . ?
C9 C8 1.54(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N1 C7 1.30(3) . ?
N1 C8 1.49(3) . ?
N1 As1 2.19(2) . ?
C13 N2 1.50(3) . ?
C13 C16 1.51(3) . ?
C13 C14 1.52(3) . ?
C13 C15 1.53(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
As2 C17 1.96(2) . ?
As2 N4 2.197(16) . ?
As2 N3 2.329(18) . ?
C24 C25 1.49(4) . ?
C24 C26 1.51(3) . ?
C24 N3 1.52(3) . ?
C24 C27 1.54(4) . ?
As1 C1 1.89(2) . ?
As1 N2 2.293(18) . ?
As1 Au1 2.372(2) . ?
C20 C19 1.38(4) . ?
C20 C21 1.39(4) . ?
C20 H20 0.9300 . ?
Cl1 Au1 2.3249(9) . ?
C11 C8 1.53(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
Cl4 C33 1.77(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
Cl6 C34 1.76(3) . ?
C32 C29 1.56(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N4 C28 1.25(3) . ?
N4 C29 1.49(3) . ?
C31 C29 1.53(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N2 C12 1.25(3) . ?
C29 C30 1.48(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N3 C23 1.25(3) . ?
C6 C1 1.39(3) . ?
C6 C5 1.44(3) . ?
C6 C12 1.50(4) . ?
C2 C3 1.37(3) . ?
C2 C1 1.37(3) . ?
C2 C7 1.46(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 C4 1.42(4) . ?
C3 H3 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cl3 C33 1.69(4) . ?
C8 C10 1.53(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 C18 1.42(3) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C5 C4 1.38(4) . ?
C5 H5 0.9300 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C17 C18 1.39(3) . ?
C17 C22 1.41(3) . ?
C28 C22 1.44(3) . ?
C28 H28 0.9300 . ?
C18 C19 1.44(3) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
Au2A Cl2A 2.22540(18) . ?
Au2A As2A 2.38957(18) . ?
Au2B As2B 2.35939(19) . ?
Au1A As1A 2.59766(19) . ?
Au1B Cl1B 2.09816(16) . ?
Au1B As1B 2.18124(16) . ?

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
Cl2 Au2 As2 177.45(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 N1 C8 119(2) . . ?
C7 N1 As1 112.4(16) . . ?
C8 N1 As1 128.5(17) . . ?
N2 C13 C16 104.7(17) . . ?
N2 C13 C14 113(2) . . ?
C16 C13 C14 109(2) . . ?
N2 C13 C15 106.8(18) . . ?
C16 C13 C15 112(2) . . ?
C14 C13 C15 111(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 As2 N4 78.3(7) . . ?
C17 As2 N3 75.2(7) . . ?
N4 As2 N3 153.5(6) . . ?
C17 As2 Au2 104.1(6) . . ?
N4 As2 Au2 94.3(4) . . ?
N3 As2 Au2 92.4(5) . . ?
C25 C24 C26 110(2) . . ?
C25 C24 N3 105.6(19) . . ?
C26 C24 N3 111.6(18) . . ?
C25 C24 C27 113(2) . . ?
C26 C24 C27 110(2) . . ?
N3 C24 C27 107.1(17) . . ?
C1 As1 N1 77.7(9) . . ?
C1 As1 N2 77.4(9) . . ?
N1 As1 N2 155.1(7) . . ?
C1 As1 Au1 107.1(7) . . ?
N1 As1 Au1 94.7(5) . . ?
N2 As1 Au1 93.6(4) . . ?
C19 C20 C21 119(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 N4 C29 123.3(17) . . ?
C28 N4 As2 111.8(13) . . ?
C29 N4 As2 123.6(12) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 N2 C13 120.4(19) . . ?
C12 N2 As1 111.8(17) . . ?
C13 N2 As1 127.6(12) . . ?
C30 C29 N4 109(2) . . ?
C30 C29 C31 111(2) . . ?
N4 C29 C31 107.1(18) . . ?
C30 C29 C32 113(2) . . ?
N4 C29 C32 108.9(18) . . ?
C31 C29 C32 108(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 N3 C24 120.7(19) . . ?
C23 N3 As2 111.5(15) . . ?
C24 N3 As2 127.0(14) . . ?
C1 C6 C5 119(2) . . ?
C1 C6 C12 116(2) . . ?
C5 C6 C12 125(2) . . ?
C3 C2 C1 122(2) . . ?
C3 C2 C7 123(2) . . ?
C1 C2 C7 114(2) . . ?
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 . . ?
C2 C3 C4 119(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C8 C11 112(2) . . ?
N1 C8 C10 108.4(19) . . ?
C11 C8 C10 109(3) . . ?
N1 C8 C9 107(2) . . ?
C11 C8 C9 114(3) . . ?
C10 C8 C9 107(3) . . ?
Cl3 C33 Cl4 112(2) . . ?
Cl3 C33 H33A 109.2 . . ?
Cl4 C33 H33A 109.2 . . ?
Cl3 C33 H33B 109.2 . . ?
Cl4 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl5 C34 Cl6 112.9(16) . . ?
Cl5 C34 H34A 109.0 . . ?
Cl6 C34 H34A 109.0 . . ?
Cl5 C34 H34B 109.0 . . ?
Cl6 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C23 C18 117(2) . . ?
N3 C23 H23 121.6 . . ?
C18 C23 H23 121.6 . . ?
N2 C12 C6 115(2) . . ?
N2 C12 H12 122.3 . . ?
C6 C12 H12 122.3 . . ?
C2 C1 C6 120(2) . . ?
C2 C1 As1 120.2(16) . . ?
C6 C1 As1 119.9(18) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C22 C21 C20 123(2) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C18 C17 C22 124(2) . . ?
C18 C17 As2 118.5(15) . . ?
C22 C17 As2 116.3(16) . . ?
N4 C28 C22 119(2) . . ?
N4 C28 H28 120.5 . . ?
C22 C28 H28 120.5 . . ?
C21 C22 C17 117(2) . . ?
C21 C22 C28 129(2) . . ?
C17 C22 C28 114(2) . . ?
C17 C18 C23 117.7(19) . . ?
C17 C18 C19 115(2) . . ?
C23 C18 C19 127(2) . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C7 C2 115(2) . . ?
N1 C7 H7 122.5 . . ?
C2 C7 H7 122.5 . . ?
C20 C19 C18 122(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
Cl2A Au2A As2A 171.251(1) . . ?
Cl1 Au1 As1 176.35(7) . . ?
Cl1B Au1B As1B 172.720(2) . . ?

_refine_diff_density_max         5.296
_refine_diff_density_min         -6.221
_refine_diff_density_rms         0.364

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1553194'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 Au Cl N2 Sb, C H2 Cl2'
_chemical_formula_sum            'C17 H25 Au Cl3 N2 Sb'
_chemical_formula_weight         682.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2510(8)
_cell_length_b                   12.8920(11)
_cell_length_c                   16.0880(7)
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 126.448(6)
_cell_angle_gamma                90.000(6)
_cell_volume                     2210.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    21451
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    8.215
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.083
1 -1 0 0.033
-1 1 0 0.124
1 1 0 0.089
1 0 -1 0.091
-1 0 1 0.118
0 0 1 0.092
0 0 -1 0.134


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            21379
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5061
_reflns_number_gt                4360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+5.7884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5061
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30979(2) 0.30380(2) 0.35435(2) 0.02366(9) Uani 1 1 d . . . . .
Sb1 Sb 0.18396(3) 0.44877(3) 0.22877(3) 0.02296(10) Uani 1 1 d . . . . .
Cl1 Cl 0.41937(13) 0.16925(11) 0.47348(11) 0.0282(3) Uani 1 1 d . . . . .
C5 C 0.4128(6) 0.5536(5) 0.1336(4) 0.0313(13) Uani 1 1 d . . . . .
H5 H 0.4235 0.5353 0.0834 0.038 Uiso 1 1 d R U . . .
C3 C 0.4644(6) 0.6646(5) 0.2746(5) 0.0317(12) Uani 1 1 d . . . . .
H3 H 0.5101 0.7196 0.3190 0.038 Uiso 1 1 d R U . . .
C6 C 0.3298(5) 0.4988(5) 0.1422(4) 0.0253(11) Uani 1 1 d . . . . .
C12 C 0.2502(5) 0.4135(5) 0.0739(4) 0.0273(11) Uani 1 1 d . . . . .
H12 H 0.2534 0.3920 0.0203 0.033 Uiso 1 1 d R U . . .
N1 N 0.2836(4) 0.5742(4) 0.3644(3) 0.0236(9) Uani 1 1 d . . . . .
C4 C 0.4799(6) 0.6364(5) 0.1990(4) 0.0319(13) Uani 1 1 d . . . . .
H4 H 0.5354 0.6730 0.1926 0.038 Uiso 1 1 d R U . . .
N2 N 0.1770(4) 0.3698(4) 0.0893(3) 0.0246(9) Uani 1 1 d . . . . .
C9 C 0.3668(8) 0.5226(7) 0.5379(5) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.3467 0.4504 0.5227 0.062 Uiso 1 1 d R U . . .
H9B H 0.3722 0.5405 0.5983 0.062 Uiso 1 1 d R U . . .
H9C H 0.4459 0.5362 0.5502 0.062 Uiso 1 1 d R U . . .
C14 C 0.1428(8) 0.1847(6) 0.0830(6) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.2245 0.1710 0.1006 0.063 Uiso 1 1 d R U . . .
H14B H 0.0875 0.1283 0.0425 0.063 Uiso 1 1 d R U . . .
H14C H 0.1485 0.1916 0.1451 0.063 Uiso 1 1 d R U . . .
C10 C 0.2820(9) 0.7006(6) 0.4814(7) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.3657 0.7225 0.5090 0.065 Uiso 1 1 d R U . . .
H10B H 0.2684 0.7071 0.5335 0.065 Uiso 1 1 d R U . . .
H10C H 0.2227 0.7432 0.4232 0.065 Uiso 1 1 d R U . . .
C1 C 0.3154(5) 0.5260(5) 0.2188(4) 0.0235(11) Uani 1 1 d . . . . .
C13 C 0.0918(6) 0.2837(5) 0.0216(5) 0.0302(12) Uani 1 1 d . . . . .
C7 C 0.3594(5) 0.6318(4) 0.3609(4) 0.0262(11) Uani 1 1 d . . . . .
H7 H 0.3998 0.6871 0.4064 0.031 Uiso 1 1 d R U . . .
C2 C 0.3798(5) 0.6098(5) 0.2834(4) 0.0261(11) Uani 1 1 d . . . . .
C15 C -0.0363(7) 0.3112(6) -0.0039(6) 0.0485(19) Uani 1 1 d . . . . .
H15A H -0.0291 0.3140 0.0591 0.058 Uiso 1 1 d R U . . .
H15B H -0.0965 0.2592 -0.0485 0.058 Uiso 1 1 d R U . . .
H15C H -0.0634 0.3775 -0.0376 0.058 Uiso 1 1 d R U . . .
C8 C 0.2643(6) 0.5885(5) 0.4463(4) 0.0281(12) Uani 1 1 d . . . . .
Cl2 Cl 0.84633(19) 0.04584(19) 0.67380(16) 0.0582(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7523(3) 0.1050(2) 0.7903(2) 0.0860(9) Uani 1 1 d . . . . .
C11 C 0.1370(7) 0.5508(7) 0.4057(6) 0.0481(18) Uani 1 1 d . . . . .
H11A H 0.0761 0.5946 0.3495 0.058 Uiso 1 1 d R U . . .
H11B H 0.1257 0.5535 0.4593 0.058 Uiso 1 1 d R U . . .
H11C H 0.1264 0.4807 0.3817 0.058 Uiso 1 1 d R U . . .
C16 C 0.0780(7) 0.2749(7) -0.0784(6) 0.0473(18) Uani 1 1 d . . . . .
H16A H 0.0526 0.3408 -0.1129 0.057 Uiso 1 1 d R U . . .
H16B H 0.0154 0.2237 -0.1218 0.057 Uiso 1 1 d R U . . .
H16C H 0.1565 0.2548 -0.0643 0.057 Uiso 1 1 d R U . . .
C17 C 0.7213(7) 0.0449(7) 0.6806(6) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.6509 0.0795 0.6199 0.063 Uiso 1 1 d R U . . .
H17B H 0.6969 -0.0264 0.6790 0.063 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3417(14) . ?
Au1 Sb1 2.5204(5) . ?
Sb1 C1 2.093(5) . ?
Sb1 N1 2.386(4) . ?
Sb1 N2 2.414(4) . ?
C5 C6 1.381(8) . ?
C5 C4 1.387(9) . ?
C5 H5 0.9300 . ?
C3 C4 1.396(8) . ?
C3 C2 1.401(8) . ?
C3 H3 0.9300 . ?
C6 C1 1.399(7) . ?
C6 C12 1.468(8) . ?
C12 N2 1.268(7) . ?
C12 H12 0.9301 . ?
N1 C7 1.278(8) . ?
N1 C8 1.496(7) . ?
C4 H4 0.9299 . ?
N2 C13 1.494(7) . ?
C9 C8 1.536(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C14 C13 1.506(10) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9601 . ?
C10 C8 1.518(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9600 . ?
C1 C2 1.387(8) . ?
C13 C16 1.513(9) . ?
C13 C15 1.532(9) . ?
C7 C2 1.452(8) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9598 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C11 1.482(10) . ?
Cl2 C17 1.724(8) . ?
Cl3 C17 1.738(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
Cl1 Au1 Sb1 176.95(3) . . ?
C1 Sb1 N1 73.39(19) . . ?
C1 Sb1 N2 72.77(19) . . ?
N1 Sb1 N2 146.10(16) . . ?
C1 Sb1 Au1 103.29(15) . . ?
N1 Sb1 Au1 91.51(11) . . ?
N2 Sb1 Au1 94.25(11) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.2 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C12 124.7(5) . . ?
C1 C6 C12 115.7(5) . . ?
N2 C12 C6 118.6(5) . . ?
N2 C12 H12 120.7 . . ?
C6 C12 H12 120.7 . . ?
C7 N1 C8 121.2(5) . . ?
C7 N1 Sb1 112.1(4) . . ?
C8 N1 Sb1 126.7(4) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 120.0 . . ?
C12 N2 C13 121.4(5) . . ?
C12 N2 Sb1 112.6(4) . . ?
C13 N2 Sb1 125.9(3) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.9 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.0 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 C6 120.6(5) . . ?
C2 C1 Sb1 118.9(4) . . ?
C6 C1 Sb1 120.2(4) . . ?
N2 C13 C14 107.5(5) . . ?
N2 C13 C16 113.1(5) . . ?
C14 C13 C16 111.0(6) . . ?
N2 C13 C15 105.1(5) . . ?
C14 C13 C15 111.4(6) . . ?
C16 C13 C15 108.6(6) . . ?
N1 C7 C2 118.5(5) . . ?
N1 C7 H7 120.7 . . ?
C2 C7 H7 120.8 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 C7 116.7(5) . . ?
C3 C2 C7 123.8(5) . . ?
C13 C15 H15A 109.1 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.8 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C8 N1 108.5(5) . . ?
C11 C8 C10 111.1(6) . . ?
N1 C8 C10 112.1(5) . . ?
C11 C8 C9 111.6(6) . . ?
N1 C8 C9 105.0(5) . . ?
C10 C8 C9 108.4(6) . . ?
C8 C11 H11A 108.8 . . ?
C8 C11 H11B 109.7 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.9 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C16 H16A 109.2 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.9 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl2 C17 Cl3 113.9(4) . . ?
Cl2 C17 H17A 108.6 . . ?
Cl3 C17 H17A 108.8 . . ?
Cl2 C17 H17B 108.9 . . ?
Cl3 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?

_refine_diff_density_max         3.203
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.222

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1553197'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_6                   
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From Au1            -4.17 eA-3
RESPONSE:  artefact of disordered heavy atom
;
_vrf_PLAT972_6_2                 
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Au1            -3.86 eA-3
RESPONSE:  artefact of disordered heavy atom
;
_vrf_PLAT972_6_3                 
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Sb1            -3.00 eA-3
RESPONSE:  artefact of disordered heavy atom
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H59 Au N4 Sb, B F4'
_chemical_formula_sum            'C43 H59 Au B F4 N4 Sb'
_chemical_formula_weight         1037.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9280(17)
_cell_length_b                   24.306(5)
_cell_length_c                   19.2240(17)
_cell_angle_alpha                90
_cell_angle_beta                 119.412(8)
_cell_angle_gamma                90
_cell_volume                     4448.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    36022
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    3.952
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.060
0 1 0 0.100
0 1 1 0.160
0 1 -1 0.156
1 0 0 0.085
-1 0 0 0.120
1 0 -1 0.123
-1 0 1 0.086


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            35844
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10148
_reflns_number_gt                6660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'



_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+40.6682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10148
_refine_ls_number_parameters     512
_refine_ls_number_restraints     721
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.96742(3) 0.40334(2) 0.32480(2) 0.03187(13) Uani 1 1 d . U . . .
Sb1 Sb 1.22915(6) 0.41048(3) 0.36319(4) 0.03590(19) Uani 1 1 d . U . . .
C15 C 1.1854(12) 0.3435(6) 0.5436(7) 0.051(3) Uani 1 1 d . U . . .
H15A H 1.1279 0.3728 0.5100 0.061 Uiso 1 1 d R U . . .
H15B H 1.1998 0.3485 0.5966 0.061 Uiso 1 1 d R U . . .
H15C H 1.1394 0.3089 0.5227 0.061 Uiso 1 1 d R U . . .
N1 N 1.1723(8) 0.4330(4) 0.2313(5) 0.0347(16) Uani 1 1 d . U . . .
C8 C 1.1498(11) 0.4896(5) 0.1982(7) 0.042(2) Uani 1 1 d . U . . .
C1 C 1.2356(9) 0.3366(4) 0.3088(5) 0.0339(18) Uani 1 1 d . U . . .
C7 C 1.1753(10) 0.3914(5) 0.1916(6) 0.037(2) Uani 1 1 d . U . . .
H7 H 1.1577 0.3951 0.1393 0.044 Uiso 1 1 d R U . . .
C20 C 0.6650(9) 0.4413(4) 0.1562(5) 0.0281(17) Uani 1 1 d . U . . .
C25 C 0.6610(9) 0.4986(4) 0.1561(6) 0.0294(17) Uani 1 1 d . U . . .
C21 C 0.6798(10) 0.4117(4) 0.0997(6) 0.0331(18) Uani 1 1 d . U . . .
C24 C 0.6761(10) 0.5257(4) 0.0966(6) 0.035(2) Uani 1 1 d . U . . .
H24 H 0.6754 0.5639 0.0951 0.042 Uiso 1 1 d R U . . .
N2 N 1.2954(8) 0.3383(4) 0.4613(5) 0.0432(19) Uani 1 1 d . U . . .
C18 C 0.5229(8) 0.3939(4) 0.2077(6) 0.0293(16) Uani 1 1 d . U . . .
H18 H 0.4345 0.4017 0.1649 0.035 Uiso 1 1 d R U . . .
C31 C 0.7960(13) 0.5510(6) 0.2828(8) 0.065(4) Uani 1 1 d . U . . .
H31A H 0.8622 0.5213 0.2980 0.078 Uiso 1 1 d R U . . .
H31B H 0.7928 0.5642 0.3290 0.078 Uiso 1 1 d R U . . .
H31C H 0.8243 0.5803 0.2603 0.078 Uiso 1 1 d R U . . .
C22 C 0.6927(10) 0.4401(4) 0.0422(6) 0.037(2) Uani 1 1 d . U . . .
H22 H 0.7020 0.4209 0.0032 0.044 Uiso 1 1 d R U . . .
N3 N 0.6515(7) 0.4116(3) 0.2170(5) 0.0263(13) Uani 1 1 d . U . . .
C30 C 0.5471(12) 0.5782(5) 0.1872(7) 0.046(3) Uani 1 1 d . U . . .
H30A H 0.5889 0.6081 0.1737 0.055 Uiso 1 1 d R U . . .
H30B H 0.5230 0.5902 0.2266 0.055 Uiso 1 1 d R U . . .
H30C H 0.4638 0.5662 0.1403 0.055 Uiso 1 1 d R U . . .
C9 C 1.2942(13) 0.5191(6) 0.2432(9) 0.064(3) Uani 1 1 d . U . . .
H9A H 1.3244 0.5199 0.2993 0.077 Uiso 1 1 d R U . . .
H9B H 1.2856 0.5560 0.2236 0.077 Uiso 1 1 d R U . . .
H9C H 1.3620 0.4994 0.2347 0.077 Uiso 1 1 d R U . . .
C12 C 1.3015(10) 0.2922(5) 0.4339(6) 0.045(2) Uani 1 1 d . U . . .
H12 H 1.3258 0.2611 0.4662 0.054 Uiso 1 1 d R U . . .
C11 C 1.0909(15) 0.4930(6) 0.1099(8) 0.063(3) Uani 1 1 d . U . . .
H11A H 1.1558 0.4766 0.0960 0.075 Uiso 1 1 d R U . . .
H11B H 1.0760 0.5308 0.0934 0.075 Uiso 1 1 d R U . . .
H11C H 1.0031 0.4736 0.0836 0.075 Uiso 1 1 d R U . . .
C29 C 0.6506(10) 0.5312(4) 0.2206(6) 0.034(2) Uani 1 1 d . U . . .
H29 H 0.6175 0.5060 0.2475 0.041 Uiso 1 1 d R U . . .
C23 C 0.6920(10) 0.4976(4) 0.0411(6) 0.038(2) Uani 1 1 d . U . . .
H23 H 0.7022 0.5162 0.0021 0.045 Uiso 1 1 d R U . . .
C14 C 1.4167(17) 0.2983(8) 0.5998(8) 0.093(5) Uani 1 1 d . U . . .
H14A H 1.3622 0.2654 0.5904 0.111 Uiso 1 1 d R U . . .
H14B H 1.4545 0.3093 0.6545 0.111 Uiso 1 1 d R U . . .
H14C H 1.4922 0.2914 0.5889 0.111 Uiso 1 1 d R U . . .
C6 C 1.2703(10) 0.2877(5) 0.3516(6) 0.040(2) Uani 1 1 d . U . . .
C5 C 1.2736(13) 0.2398(5) 0.3151(7) 0.052(3) Uani 1 1 d . U . . .
H5 H 1.2941 0.2066 0.3426 0.062 Uiso 1 1 d R U . . .
C13 C 1.3250(10) 0.3443(6) 0.5454(6) 0.054(3) Uani 1 1 d . U . . .
C2 C 1.2063(9) 0.3381(4) 0.2300(6) 0.0340(18) Uani 1 1 d . U . . .
C10 C 1.0520(11) 0.5181(5) 0.2216(7) 0.050(3) Uani 1 1 d . U . . .
H10A H 0.9633 0.4993 0.1981 0.060 Uiso 1 1 d R U . . .
H10B H 1.0380 0.5554 0.2030 0.060 Uiso 1 1 d R U . . .
H10C H 1.0932 0.5177 0.2787 0.060 Uiso 1 1 d R U . . .
C26 C 0.6855(12) 0.3491(4) 0.1006(7) 0.042(2) Uani 1 1 d . U . . .
H26 H 0.6545 0.3360 0.1377 0.050 Uiso 1 1 d R U . . .
C28 C 0.8364(14) 0.3297(5) 0.1322(9) 0.067(4) Uani 1 1 d . U . . .
H28A H 0.8635 0.3356 0.0923 0.081 Uiso 1 1 d R U . . .
H28B H 0.8428 0.2913 0.1448 0.081 Uiso 1 1 d R U . . .
H28C H 0.8979 0.3501 0.1795 0.081 Uiso 1 1 d R U . . .
C27 C 0.5878(13) 0.3240(5) 0.0186(8) 0.057(3) Uani 1 1 d . U . . .
H27A H 0.6157 0.3361 -0.0191 0.068 Uiso 1 1 d R U . . .
H27B H 0.4932 0.3357 0.0013 0.068 Uiso 1 1 d R U . . .
H27C H 0.5927 0.2846 0.0222 0.068 Uiso 1 1 d R U . . .
C16 C 1.3919(17) 0.4011(7) 0.5733(8) 0.082(4) Uani 1 1 d . U . . .
H16A H 1.4858 0.4005 0.5812 0.098 Uiso 1 1 d R U . . .
H16B H 1.3946 0.4104 0.6225 0.098 Uiso 1 1 d R U . . .
H16C H 1.3374 0.4280 0.5334 0.098 Uiso 1 1 d R U . . .
F4 F 0.2540(8) 0.1038(3) 0.5410(4) 0.063(2) Uani 1 1 d . U . . .
F2 F 0.1926(13) 0.1934(4) 0.5153(6) 0.104(3) Uani 1 1 d . U . A 1
F1 F 0.1854(12) 0.1426(4) 0.4214(5) 0.096(3) Uani 1 1 d . U . B 1
C3 C 1.2131(10) 0.2892(5) 0.1939(6) 0.042(2) Uani 1 1 d . U . . .
H3 H 1.1956 0.2892 0.1414 0.050 Uiso 1 1 d R U . . .
C17 C 0.7573(9) 0.3947(4) 0.2868(6) 0.0283(19) Uani 1 1 d . U . . .
C4 C 1.2457(13) 0.2414(6) 0.2355(7) 0.055(3) Uani 1 1 d . U . . .
H4 H 1.2494 0.2090 0.2110 0.066 Uiso 1 1 d R U . . .
B1 B 0.1740(17) 0.1426(6) 0.4867(8) 0.054(3) Uani 1 1 d . U . . .
F3 F 0.0401(12) 0.1320(5) 0.4722(9) 0.151(5) Uani 1 1 d . U . . .
N4 N 0.6962(9) 0.3655(4) 0.3208(6) 0.0263(13) Uani 0.755(11) 1 d . U P . .
C19 C 0.5505(11) 0.3642(5) 0.2717(7) 0.0293(16) Uani 0.755(11) 1 d . U P C .
H19 H 0.4859 0.3462 0.2819 0.035 Uiso 0.755(11) 1 calc R U P . .
C32 C 0.7685(16) 0.3420(6) 0.4018(8) 0.036(2) Uani 0.755(11) 1 d D U P C 1
C33 C 0.7875(15) 0.3725(7) 0.4679(9) 0.043(2) Uani 0.755(11) 1 d D U P C 1
C34 C 0.8582(16) 0.3454(8) 0.5411(9) 0.049(3) Uani 0.755(11) 1 d D U P C 1
H34 H 0.8757 0.3639 0.5874 0.059 Uiso 0.755(11) 1 calc R U P C 1
C35 C 0.9025(17) 0.2920(8) 0.5463(10) 0.053(3) Uani 0.755(11) 1 d D U P C 1
H35 H 0.9479 0.2749 0.5960 0.063 Uiso 0.755(11) 1 calc R U P C 1
C36 C 0.8814(17) 0.2638(7) 0.4809(10) 0.048(3) Uani 0.755(11) 1 d D U P C 1
H36 H 0.9148 0.2279 0.4870 0.058 Uiso 0.755(11) 1 calc R U P C 1
C37 C 0.8107(16) 0.2867(7) 0.4037(9) 0.045(2) Uani 0.755(11) 1 d D U P C 1
C38 C 0.7409(16) 0.4305(7) 0.4638(10) 0.050(3) Uani 0.755(11) 1 d D U P C 1
H38 H 0.6774 0.4386 0.4073 0.060 Uiso 0.755(11) 1 calc R U P C 1
C39 C 0.661(2) 0.4418(9) 0.5068(13) 0.066(4) Uani 0.755(11) 1 d D U P C 1
H39A H 0.6350 0.4800 0.5010 0.100 Uiso 0.755(11) 1 calc R U P C 1
H39B H 0.7185 0.4332 0.5624 0.100 Uiso 0.755(11) 1 calc R U P C 1
H39C H 0.5776 0.4195 0.4845 0.100 Uiso 0.755(11) 1 calc R U P C 1
C40 C 0.865(2) 0.4687(9) 0.4911(15) 0.073(5) Uani 0.755(11) 1 d D U P C 1
H40A H 0.8344 0.5061 0.4880 0.109 Uiso 0.755(11) 1 calc R U P C 1
H40B H 0.9064 0.4641 0.4574 0.109 Uiso 0.755(11) 1 calc R U P C 1
H40C H 0.9336 0.4602 0.5453 0.109 Uiso 0.755(11) 1 calc R U P C 1
C41 C 0.7870(17) 0.2553(7) 0.3313(10) 0.050(3) Uani 0.755(11) 1 d D U P C 1
H41 H 0.7206 0.2766 0.2847 0.060 Uiso 0.755(11) 1 calc R U P C 1
C42 C 0.722(2) 0.1979(7) 0.3237(13) 0.062(4) Uani 0.755(11) 1 d D U P C 1
H42A H 0.7095 0.1804 0.2759 0.092 Uiso 0.755(11) 1 calc R U P C 1
H42B H 0.6327 0.2015 0.3214 0.092 Uiso 0.755(11) 1 calc R U P C 1
H42C H 0.7835 0.1759 0.3691 0.092 Uiso 0.755(11) 1 calc R U P C 1
C43 C 0.922(2) 0.2497(9) 0.3263(12) 0.062(4) Uani 0.755(11) 1 d D U P C 1
H43A H 0.9021 0.2298 0.2789 0.094 Uiso 0.755(11) 1 calc R U P C 1
H43B H 0.9907 0.2302 0.3723 0.094 Uiso 0.755(11) 1 calc R U P C 1
H43C H 0.9566 0.2857 0.3247 0.094 Uiso 0.755(11) 1 calc R U P C 1
C32A C 0.762(5) 0.3245(13) 0.3850(16) 0.036(2) Uani 0.245(11) 1 d D U P C 2
C33A C 0.783(4) 0.3503(13) 0.4539(19) 0.043(2) Uani 0.245(11) 1 d D U P C 2
C34A C 0.844(5) 0.3174(17) 0.5235(17) 0.049(3) Uani 0.245(11) 1 d D U P C 2
H34A H 0.8584 0.3320 0.5716 0.059 Uiso 0.245(11) 1 calc R U P C 2
C35A C 0.883(5) 0.2645(18) 0.521(2) 0.053(3) Uani 0.245(11) 1 d D U P C 2
H35A H 0.9222 0.2434 0.5670 0.063 Uiso 0.245(11) 1 calc R U P C 2
C36A C 0.867(5) 0.2418(14) 0.453(2) 0.048(3) Uani 0.245(11) 1 d D U P C 2
H36A H 0.9026 0.2066 0.4548 0.058 Uiso 0.245(11) 1 calc R U P C 2
C37A C 0.799(4) 0.2691(14) 0.3786(18) 0.045(2) Uani 0.245(11) 1 d D U P C 2
C38A C 0.744(4) 0.4081(13) 0.460(2) 0.050(3) Uani 0.245(11) 1 d D U P C 2
H38A H 0.6891 0.4209 0.4044 0.060 Uiso 0.245(11) 1 calc R U P C 2
C39A C 0.649(6) 0.415(2) 0.495(4) 0.066(4) Uani 0.245(11) 1 d D U P C 2
H39D H 0.6303 0.4529 0.4968 0.100 Uiso 0.245(11) 1 calc R U P C 2
H39E H 0.6937 0.3994 0.5475 0.100 Uiso 0.245(11) 1 calc R U P C 2
H39F H 0.5625 0.3955 0.4618 0.100 Uiso 0.245(11) 1 calc R U P C 2
C40A C 0.869(6) 0.444(2) 0.497(5) 0.073(5) Uani 0.245(11) 1 d D U P C 2
H40D H 0.8410 0.4807 0.5027 0.109 Uiso 0.245(11) 1 calc R U P C 2
H40E H 0.9129 0.4453 0.4647 0.109 Uiso 0.245(11) 1 calc R U P C 2
H40F H 0.9344 0.4301 0.5492 0.109 Uiso 0.245(11) 1 calc R U P C 2
C41A C 0.778(4) 0.2440(14) 0.303(2) 0.050(3) Uani 0.245(11) 1 d D U P C 2
H41A H 0.7106 0.2673 0.2594 0.060 Uiso 0.245(11) 1 calc R U P C 2
C42A C 0.716(6) 0.1852(17) 0.287(3) 0.062(4) Uani 0.245(11) 1 d D U P C 2
H42D H 0.7054 0.1723 0.2370 0.092 Uiso 0.245(11) 1 calc R U P C 2
H42E H 0.6266 0.1856 0.2847 0.092 Uiso 0.245(11) 1 calc R U P C 2
H42F H 0.7790 0.1612 0.3292 0.092 Uiso 0.245(11) 1 calc R U P C 2
C43A C 0.913(6) 0.243(3) 0.298(4) 0.062(4) Uani 0.245(11) 1 d D U P C 2
H43D H 0.8938 0.2293 0.2469 0.094 Uiso 0.245(11) 1 calc R U P C 2
H43E H 0.9814 0.2201 0.3395 0.094 Uiso 0.245(11) 1 calc R U P C 2
H43F H 0.9500 0.2800 0.3047 0.094 Uiso 0.245(11) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C17 2.050(8) . ?
Au1 Sb1 2.5850(8) . ?
Sb1 C1 2.096(10) . ?
Sb1 N1 2.360(8) . ?
Sb1 N2 2.411(10) . ?
C15 C13 1.509(14) . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9598 . ?
C15 H15C 0.9599 . ?
N1 C7 1.277(13) . ?
N1 C8 1.484(14) . ?
C8 C11 1.493(17) . ?
C8 C10 1.515(14) . ?
C8 C9 1.552(16) . ?
C1 C6 1.388(15) . ?
C1 C2 1.387(13) . ?
C7 C2 1.445(15) . ?
C7 H7 0.9301 . ?
C20 C21 1.378(14) . ?
C20 C25 1.392(13) . ?
C20 N3 1.441(11) . ?
C25 C24 1.399(13) . ?
C25 C29 1.522(13) . ?
C21 C22 1.367(14) . ?
C21 C26 1.522(13) . ?
C24 C23 1.347(14) . ?
C24 H24 0.9301 . ?
N2 C12 1.255(15) . ?
N2 C13 1.493(13) . ?
C18 C19 1.327(15) . ?
C18 N3 1.395(10) . ?
C18 H18 0.9299 . ?
C31 C29 1.523(15) . ?
C31 H31A 0.9602 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 C23 1.398(14) . ?
C22 H22 0.9299 . ?
N3 C17 1.335(11) . ?
C30 C29 1.511(14) . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C12 C6 1.449(15) . ?
C12 H12 0.9300 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9599 . ?
C29 H29 0.9800 . ?
C23 H23 0.9300 . ?
C14 C13 1.522(19) . ?
C14 H14A 0.9602 . ?
C14 H14B 0.9602 . ?
C14 H14C 0.9599 . ?
C6 C5 1.371(16) . ?
C5 C4 1.405(17) . ?
C5 H5 0.9301 . ?
C13 C16 1.53(2) . ?
C2 C3 1.398(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9602 . ?
C10 H10C 0.9600 . ?
C26 C27 1.531(15) . ?
C26 C28 1.525(16) . ?
C26 H26 0.9801 . ?
C28 H28A 0.9602 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9601 . ?
C27 H27B 0.9599 . ?
C27 H27C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9601 . ?
F4 B1 1.359(14) . ?
F2 B1 1.326(17) . ?
F1 B1 1.319(17) . ?
C3 C4 1.354(17) . ?
C3 H3 0.9300 . ?
C17 N4 1.344(12) . ?
C4 H4 0.9300 . ?
B1 F3 1.37(2) . ?
N4 C19 1.396(13) . ?
N4 C32A 1.47(2) . ?
N4 C32 1.472(15) . ?
C19 H19 0.9300 . ?
C32 C33 1.40(2) . ?
C32 C37 1.42(2) . ?
C33 C34 1.394(18) . ?
C33 C38 1.49(2) . ?
C34 C35 1.37(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.35(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.408(19) . ?
C36 H36 0.9300 . ?
C37 C41 1.49(2) . ?
C38 C39 1.49(2) . ?
C38 C40 1.51(2) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.53(2) . ?
C41 C42 1.54(2) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C32A C33A 1.38(3) . ?
C32A C37A 1.43(3) . ?
C33A C34A 1.41(3) . ?
C33A C38A 1.49(3) . ?
C34A C35A 1.37(3) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.35(3) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.41(3) . ?
C36A H36A 0.9300 . ?
C37A C41A 1.48(3) . ?
C38A C40A 1.48(3) . ?
C38A C39A 1.49(3) . ?
C38A H38A 0.9800 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A C43A 1.53(3) . ?
C41A C42A 1.55(3) . ?
C41A H41A 0.9800 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?

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
C17 Au1 Sb1 175.8(3) . . ?
C1 Sb1 N1 73.6(3) . . ?
C1 Sb1 N2 72.3(3) . . ?
N1 Sb1 N2 145.9(3) . . ?
C1 Sb1 Au1 96.0(2) . . ?
N1 Sb1 Au1 92.19(17) . . ?
N2 Sb1 Au1 92.28(19) . . ?
C13 C15 H15A 109.0 . . ?
C13 C15 H15B 109.7 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.7 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 N1 C8 121.8(9) . . ?
C7 N1 Sb1 112.8(7) . . ?
C8 N1 Sb1 125.1(7) . . ?
N1 C8 C11 115.2(10) . . ?
N1 C8 C10 106.8(8) . . ?
C11 C8 C10 109.8(10) . . ?
N1 C8 C9 106.2(9) . . ?
C11 C8 C9 111.1(10) . . ?
C10 C8 C9 107.2(10) . . ?
C6 C1 C2 121.3(10) . . ?
C6 C1 Sb1 120.2(7) . . ?
C2 C1 Sb1 118.5(8) . . ?
N1 C7 C2 118.2(9) . . ?
N1 C7 H7 121.0 . . ?
C2 C7 H7 120.7 . . ?
C21 C20 C25 122.5(9) . . ?
C21 C20 N3 118.4(8) . . ?
C25 C20 N3 119.1(8) . . ?
C20 C25 C24 117.1(9) . . ?
C20 C25 C29 122.4(8) . . ?
C24 C25 C29 120.4(9) . . ?
C22 C21 C20 118.2(9) . . ?
C22 C21 C26 119.6(9) . . ?
C20 C21 C26 122.2(9) . . ?
C23 C24 C25 121.4(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.6 . . ?
C12 N2 C13 120.8(11) . . ?
C12 N2 Sb1 112.3(7) . . ?
C13 N2 Sb1 126.8(8) . . ?
C19 C18 N3 107.0(8) . . ?
C19 C18 H18 126.6 . . ?
N3 C18 H18 126.4 . . ?
C29 C31 H31A 110.0 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 108.9 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C22 C23 121.0(10) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.4 . . ?
C17 N3 C18 110.8(7) . . ?
C17 N3 C20 125.9(7) . . ?
C18 N3 C20 123.3(7) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C12 C6 119.4(11) . . ?
N2 C12 H12 120.2 . . ?
C6 C12 H12 120.4 . . ?
C8 C11 H11A 109.3 . . ?
C8 C11 H11B 109.7 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C29 C25 112.9(8) . . ?
C30 C29 C31 111.7(10) . . ?
C25 C29 C31 109.8(8) . . ?
C30 C29 H29 107.6 . . ?
C25 C29 H29 107.4 . . ?
C31 C29 H29 107.2 . . ?
C24 C23 C22 119.8(10) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 119.8 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 108.9 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 C12 124.9(11) . . ?
C1 C6 C12 115.7(10) . . ?
C6 C5 C4 119.2(12) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N2 C13 C15 107.2(8) . . ?
N2 C13 C14 113.1(11) . . ?
C15 C13 C14 108.9(11) . . ?
N2 C13 C16 106.2(10) . . ?
C15 C13 C16 108.9(11) . . ?
C14 C13 C16 112.4(12) . . ?
C3 C2 C1 118.7(10) . . ?
C3 C2 C7 124.5(9) . . ?
C1 C2 C7 116.8(9) . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C26 C27 112.5(9) . . ?
C21 C26 C28 110.1(9) . . ?
C27 C26 C28 111.0(10) . . ?
C21 C26 H26 107.8 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.8 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.6 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 120.3 . . ?
N4 C17 N3 105.0(7) . . ?
N4 C17 Au1 128.2(7) . . ?
N3 C17 Au1 126.3(6) . . ?
C3 C4 C5 121.4(12) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.2 . . ?
F1 B1 F2 109.1(13) . . ?
F1 B1 F4 113.9(11) . . ?
F2 B1 F4 114.7(12) . . ?
F1 B1 F3 113.3(14) . . ?
F2 B1 F3 100.9(12) . . ?
F4 B1 F3 104.2(13) . . ?
C17 N4 C19 111.0(9) . . ?
C17 N4 C32A 128(2) . . ?
C19 N4 C32A 118(2) . . ?
C17 N4 C32 125.6(9) . . ?
C19 N4 C32 123.2(10) . . ?
C18 C19 N4 106.2(9) . . ?
C18 C19 H19 126.9 . . ?
N4 C19 H19 126.9 . . ?
C33 C32 C37 125.4(12) . . ?
C33 C32 N4 121.3(12) . . ?
C37 C32 N4 113.3(12) . . ?
C32 C33 C34 115.4(15) . . ?
C32 C33 C38 124.1(12) . . ?
C34 C33 C38 120.5(15) . . ?
C35 C34 C33 121.5(17) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 121.3(15) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 122.4(16) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C32 114.0(15) . . ?
C36 C37 C41 122.3(14) . . ?
C32 C37 C41 123.7(12) . . ?
C33 C38 C39 115.0(14) . . ?
C33 C38 C40 109.8(13) . . ?
C39 C38 C40 111.4(15) . . ?
C33 C38 H38 106.7 . . ?
C39 C38 H38 106.7 . . ?
C40 C38 H38 106.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 111.9(13) . . ?
C37 C41 C42 114.3(14) . . ?
C43 C41 C42 109.1(13) . . ?
C37 C41 H41 107.0 . . ?
C43 C41 H41 107.0 . . ?
C42 C41 H41 107.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33A C32A C37A 126.1(18) . . ?
C33A C32A N4 106.5(19) . . ?
C37A C32A N4 127(2) . . ?
C32A C33A C34A 115.6(19) . . ?
C32A C33A C38A 125.5(19) . . ?
C34A C33A C38A 119(2) . . ?
C35A C34A C33A 120(2) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C36A C35A C34A 122(2) . . ?
C36A C35A H35A 119.0 . . ?
C34A C35A H35A 119.0 . . ?
C35A C36A C37A 123(2) . . ?
C35A C36A H36A 118.7 . . ?
C37A C36A H36A 118.7 . . ?
C36A C37A C32A 113.0(19) . . ?
C36A C37A C41A 123(2) . . ?
C32A C37A C41A 123.9(19) . . ?
C40A C38A C33A 111(2) . . ?
C40A C38A C39A 113(2) . . ?
C33A C38A C39A 115(2) . . ?
C40A C38A H38A 105.4 . . ?
C33A C38A H38A 105.4 . . ?
C39A C38A H38A 105.4 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C41A C43A 112(2) . . ?
C37A C41A C42A 115(2) . . ?
C43A C41A C42A 108(2) . . ?
C37A C41A H41A 107.0 . . ?
C43A C41A H41A 107.0 . . ?
C42A C41A H41A 107.0 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

_refine_diff_density_max         1.725
_refine_diff_density_min         -4.159
_refine_diff_density_rms         0.229

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1553195'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_3                   
;
PROBLEM: Short Intra XH3 .. XHn     H28    ..  H32A...  
RESPONSE: Originated from two positions of treated disorder of the 
phenyl ring.
;
_vrf_PLAT990_3                   
;
PROBLEM: Deprecated RES file style based SQUEEZE job  ...  
RESPONSE: Squeezed disordered toluene solvent molecule.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 As2 Au N4, C24 H15 Au2, 0.5(C7 H8)'
_chemical_formula_sum            'C59.50 H65 As2 Au3 N4'
_chemical_formula_weight         1576.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9980(12)
_cell_length_b                   14.9401(11)
_cell_length_c                   15.6470(12)
_cell_angle_alpha                89.143(6)
_cell_angle_beta                 64.451(7)
_cell_angle_gamma                72.326(7)
_cell_volume                     2787.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    33227
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             1506
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    9.095
_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  0.4178
_exptl_absorpt_correction_T_max  0.7456

#----------------------------- 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: #
# Ratio of minimum to maximum apparent transmission: 0.472404 #
#-------------------------------------------------------------------#


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            33182
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measured_fraction_theta_full 0.650
_diffrn_reflns_Laue_measured_fraction_max 0.693
_diffrn_reflns_Laue_measured_fraction_full 0.650
_diffrn_reflns_point_group_measured_fraction_max 0.693
_diffrn_reflns_point_group_measured_fraction_full 0.650
_reflns_number_total             8885
_reflns_number_gt                5685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8885
_refine_ls_number_parameters     606
_refine_ls_number_restraints     633
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.39346(3) 0.28216(2) 0.68634(2) 0.02439(9) Uani 1 1 d . U . . .
Au2 Au 0.07988(3) 0.70322(2) 0.41821(2) 0.02725(10) Uani 1 1 d . U . . .
Au3 Au 0.17679(3) 0.63072(3) 0.17428(2) 0.02838(10) Uani 1 1 d . U . . .
As2 As 0.47883(7) 0.22308(7) 0.51805(6) 0.0282(2) Uani 1 1 d . U . . .
As1 As 0.30413(8) 0.33120(7) 0.85703(6) 0.0312(2) Uani 1 1 d . U . . .
C15 C 0.2733(9) 0.1152(8) 0.8815(9) 0.052(3) Uani 1 1 d . U . . .
H15A H 0.2895 0.0487 0.8655 0.063 Uiso 1 1 d R U . . .
H15B H 0.2563 0.1280 0.9473 0.063 Uiso 1 1 d R U . . .
H15C H 0.3373 0.1331 0.8416 0.063 Uiso 1 1 d R U . . .
C43 C 0.1732(7) 0.4240(7) 0.2382(6) 0.0289(17) Uani 1 1 d . U . . .
C33 C 0.0357(7) 0.8070(7) 0.5198(6) 0.0279(18) Uani 1 1 d . U . . .
C3 C 0.1153(8) 0.6088(7) 0.8702(6) 0.0336(19) Uani 1 1 d . U . . .
H3 H 0.1243 0.6682 0.8681 0.040 Uiso 1 1 d R U . . .
C1 C 0.1887(7) 0.4385(6) 0.8639(5) 0.0226(16) Uani 1 1 d . U . . .
C8 C 0.4964(7) 0.4286(7) 0.8301(6) 0.0328(19) Uani 1 1 d . U . . .
C12 C 0.0793(7) 0.3372(7) 0.8801(6) 0.0276(17) Uani 1 1 d . U . . .
H12 H 0.0154 0.3244 0.8874 0.033 Uiso 1 1 d R U . . .
C45 C 0.1424(11) 0.2743(8) 0.2670(7) 0.051(3) Uani 1 1 d . U . . .
H45 H 0.1035 0.2385 0.3084 0.062 Uiso 1 1 d R U . . .
C6 C 0.0856(7) 0.4319(7) 0.8756(6) 0.0279(17) Uani 1 1 d . U . . .
C44 C 0.1176(9) 0.3685(8) 0.2996(7) 0.040(2) Uani 1 1 d . U . . .
H44 H 0.0637 0.3948 0.3616 0.048 Uiso 1 1 d R U . . .
C34 C 0.0107(7) 0.8664(7) 0.5840(7) 0.0315(19) Uani 1 1 d . U . . .
C29 C 0.6652(9) 0.0509(8) 0.5492(8) 0.047(2) Uani 1 1 d . U . . .
C5 C -0.0013(8) 0.5125(7) 0.8835(6) 0.0318(18) Uani 1 1 d . U . . .
H5 H -0.0692 0.5078 0.8911 0.038 Uiso 1 1 d R U . . .
C7 C 0.3117(7) 0.5251(7) 0.8499(6) 0.0302(18) Uani 1 1 d . U . . .
H7 H 0.3305 0.5800 0.8469 0.036 Uiso 1 1 d R U . . .
N4 N 0.6369(6) 0.1458(5) 0.5198(5) 0.0277(15) Uani 1 1 d . U . . .
N2 N 0.3808(6) 0.4454(6) 0.8417(5) 0.0283(15) Uani 1 1 d . U . . .
C46 C 0.2211(11) 0.2338(9) 0.1777(8) 0.057(3) Uani 1 1 d . U . . .
H46 H 0.2376 0.1702 0.1583 0.069 Uiso 1 1 d R U . . .
C2 C 0.2000(7) 0.5293(6) 0.8628(6) 0.0268(17) Uani 1 1 d . U . . .
C42 C 0.1487(7) 0.5228(7) 0.2722(6) 0.0280(17) Uani 1 1 d . U . . .
N1 N 0.1679(6) 0.2720(5) 0.8715(5) 0.0258(14) Uani 1 1 d . U . . .
N3 N 0.3547(6) 0.3474(6) 0.4927(5) 0.0294(15) Uani 1 1 d . U . . .
C22 C 0.6726(7) 0.2782(7) 0.4513(6) 0.0296(18) Uani 1 1 d . U . . .
C17 C 0.5631(7) 0.3050(6) 0.4627(5) 0.0245(16) Uani 1 1 d . U . . .
C18 C 0.5188(7) 0.3870(7) 0.4316(6) 0.0295(18) Uani 1 1 d . U . . .
C23 C 0.4033(8) 0.4077(7) 0.4493(6) 0.034(2) Uani 1 1 d . U . . .
H23 H 0.3659 0.4609 0.4305 0.040 Uiso 1 1 d R U . . .
C28 C 0.7078(8) 0.1909(7) 0.4842(6) 0.034(2) Uani 1 1 d . U . . .
H28 H 0.7796 0.1667 0.4799 0.041 Uiso 1 1 d R U . . .
C24 C 0.2347(8) 0.3588(7) 0.5151(7) 0.037(2) Uani 1 1 d . U . . .
C13 C 0.1763(8) 0.1687(6) 0.8691(7) 0.0322(18) Uani 1 1 d . U . . .
C35 C -0.0160(8) 0.9322(7) 0.6630(6) 0.0333(19) Uani 1 1 d . U . . .
C21 C 0.7392(8) 0.3347(7) 0.4065(7) 0.039(2) Uani 1 1 d . U . . .
H21 H 0.8130 0.3172 0.3975 0.047 Uiso 1 1 d R U . . .
C49 C 0.2203(8) 0.6957(7) 0.0587(7) 0.035(2) Uani 1 1 d . U . . .
C41 C 0.1210(7) 0.5958(7) 0.3239(6) 0.0286(18) Uani 1 1 d . U . . .
C4 C 0.0130(8) 0.6007(7) 0.8803(6) 0.034(2) Uani 1 1 d . U . . .
H4 H -0.0452 0.6542 0.8847 0.041 Uiso 1 1 d R U . . .
C50 C 0.2529(8) 0.7336(7) -0.0088(7) 0.034(2) Uani 1 1 d . U . . .
C16 C 0.1889(10) 0.1359(7) 0.7724(7) 0.049(3) Uani 1 1 d . U . . .
H16A H 0.2393 0.1613 0.7230 0.059 Uiso 1 1 d R U . . .
H16B H 0.1171 0.1568 0.7722 0.059 Uiso 1 1 d R U . . .
H16C H 0.2185 0.0679 0.7610 0.059 Uiso 1 1 d R U . . .
C25 C 0.1737(9) 0.4497(8) 0.4925(8) 0.045(2) Uani 1 1 d . U . . .
H25A H 0.1625 0.5023 0.5344 0.054 Uiso 1 1 d R U . . .
H25B H 0.1024 0.4488 0.4997 0.054 Uiso 1 1 d R U . . .
H25C H 0.2187 0.4563 0.4276 0.054 Uiso 1 1 d R U . . .
C47 C 0.2767(9) 0.2882(7) 0.1169(7) 0.043(2) Uani 1 1 d . U . . .
H47 H 0.3304 0.2610 0.0551 0.051 Uiso 1 1 d R U . . .
C19 C 0.5851(8) 0.4426(7) 0.3882(6) 0.040(2) Uani 1 1 d . U . . .
H19 H 0.5567 0.4971 0.3655 0.048 Uiso 1 1 d R U . . .
C37 C -0.0336(13) 0.9651(9) 0.8199(9) 0.067(3) Uani 1 1 d . U . . .
H37 H -0.0331 0.9439 0.8759 0.080 Uiso 1 1 d R U . . .
C11 C 0.5257(9) 0.5217(8) 0.8180(8) 0.051(3) Uani 1 1 d . U . . .
H11A H 0.4764 0.5670 0.8743 0.061 Uiso 1 1 d R U . . .
H11B H 0.5170 0.5470 0.7640 0.061 Uiso 1 1 d R U . . .
H11C H 0.6019 0.5087 0.8070 0.061 Uiso 1 1 d R U . . .
C14 C 0.0722(9) 0.1572(8) 0.9463(8) 0.052(3) Uani 1 1 d . U . . .
H14A H 0.0697 0.0947 0.9374 0.062 Uiso 1 1 d R U . . .
H14B H 0.0078 0.2033 0.9453 0.062 Uiso 1 1 d R U . . .
H14C H 0.0722 0.1678 1.0067 0.062 Uiso 1 1 d R U . . .
C36 C -0.0071(10) 0.9021(8) 0.7428(8) 0.053(3) Uani 1 1 d . U . . .
H36 H 0.0208 0.8374 0.7442 0.063 Uiso 1 1 d R U . . .
C10 C 0.5807(8) 0.3586(8) 0.7420(8) 0.044(2) Uani 1 1 d . U . . .
H10A H 0.6370 0.3849 0.7022 0.052 Uiso 1 1 d R U . . .
H10B H 0.5434 0.3453 0.7071 0.052 Uiso 1 1 d R U . . .
H10C H 0.6153 0.3010 0.7606 0.052 Uiso 1 1 d R U . . .
C9 C 0.5004(9) 0.3923(9) 0.9207(8) 0.053(3) Uani 1 1 d . U . . .
H9A H 0.5067 0.3265 0.9200 0.064 Uiso 1 1 d R U . . .
H9B H 0.4329 0.4288 0.9751 0.064 Uiso 1 1 d R U . . .
H9C H 0.5639 0.4005 0.9246 0.064 Uiso 1 1 d R U . . .
C40 C -0.0478(9) 1.0299(8) 0.6568(7) 0.043(2) Uani 1 1 d . U . . .
H40 H -0.0503 1.0517 0.6016 0.051 Uiso 1 1 d R U . . .
C30 C 0.5662(9) 0.0252(8) 0.6041(9) 0.055(3) Uani 1 1 d . U . . .
H30A H 0.5405 0.0464 0.6703 0.066 Uiso 1 1 d R U . . .
H30B H 0.5841 -0.0423 0.5948 0.066 Uiso 1 1 d R U . . .
H30C H 0.5084 0.0552 0.5854 0.066 Uiso 1 1 d R U . . .
C20 C 0.6925(9) 0.4179(8) 0.3760(7) 0.042(2) Uani 1 1 d . U . . .
H20 H 0.7350 0.4571 0.3488 0.050 Uiso 1 1 d R U . . .
C48 C 0.2550(8) 0.3813(8) 0.1433(7) 0.040(2) Uani 1 1 d . U . . .
H48 H 0.2927 0.4169 0.1005 0.048 Uiso 1 1 d R U . . .
C27 C 0.2428(9) 0.2738(8) 0.4560(10) 0.058(3) Uani 1 1 d . U . . .
H27A H 0.1691 0.2738 0.4693 0.070 Uiso 1 1 d R U . . .
H27B H 0.2832 0.2149 0.4687 0.070 Uiso 1 1 d R U . . .
H27C H 0.2821 0.2809 0.3900 0.070 Uiso 1 1 d R U . . .
C38 C -0.0660(13) 1.0600(9) 0.8147(9) 0.065(3) Uani 1 1 d . U . . .
H38 H -0.0821 1.1030 0.8653 0.078 Uiso 1 1 d R U . . .
C39 C -0.0743(11) 1.0936(8) 0.7348(8) 0.054(3) Uani 1 1 d . U . . .
H39 H -0.0977 1.1587 0.7331 0.065 Uiso 1 1 d R U . . .
C31 C 0.7241(14) -0.0192(10) 0.4508(11) 0.085(4) Uani 1 1 d . U . . .
H31A H 0.7008 0.0043 0.4031 0.103 Uiso 1 1 d R U . . .
H31B H 0.7123 -0.0790 0.4640 0.103 Uiso 1 1 d R U . . .
H31C H 0.8023 -0.0275 0.4279 0.103 Uiso 1 1 d R U . . .
C26 C 0.1745(9) 0.3578(13) 0.6215(9) 0.074(4) Uani 1 1 d . U . . .
H26A H 0.1809 0.4071 0.6553 0.089 Uiso 1 1 d R U . . .
H26B H 0.2085 0.2973 0.6360 0.089 Uiso 1 1 d R U . . .
H26C H 0.0967 0.3672 0.6407 0.089 Uiso 1 1 d R U . . .
C32 C 0.7511(13) 0.0368(14) 0.5785(13) 0.093(4) Uani 1 1 d . U . . .
H32A H 0.8020 0.0689 0.5408 0.139 Uiso 1 1 calc R U . . .
H32B H 0.7912 -0.0298 0.5697 0.139 Uiso 1 1 calc R U . . .
H32C H 0.7182 0.0617 0.6448 0.139 Uiso 1 1 calc R U . . .
C51 C 0.293(3) 0.780(5) -0.096(3) 0.036(2) Uani 0.429(19) 1 d D U P A 1
C52 C 0.405(2) 0.777(3) -0.145(2) 0.046(4) Uani 0.429(19) 1 d D U P A 1
H52 H 0.4562 0.7491 -0.1212 0.056 Uiso 0.429(19) 1 calc R U P A 1
C53 C 0.4364(19) 0.818(2) -0.232(2) 0.043(4) Uani 0.429(19) 1 d D U P A 1
H53 H 0.5119 0.8099 -0.2691 0.052 Uiso 0.429(19) 1 calc R U P A 1
C54 C 0.362(3) 0.867(2) -0.2612(18) 0.049(4) Uani 0.429(19) 1 d D U P A 1
H54 H 0.3843 0.9003 -0.3130 0.059 Uiso 0.429(19) 1 calc R U P A 1
C55 C 0.254(2) 0.869(3) -0.216(2) 0.048(4) Uani 0.429(19) 1 d D U P A 1
H55 H 0.2054 0.8931 -0.2427 0.057 Uiso 0.429(19) 1 calc R U P A 1
C56 C 0.2156(19) 0.833(2) -0.127(2) 0.035(4) Uani 0.429(19) 1 d D U P A 1
H56 H 0.1393 0.8455 -0.0893 0.042 Uiso 0.429(19) 1 calc R U P A 1
C51A C 0.303(2) 0.776(4) -0.089(2) 0.036(2) Uani 0.571(19) 1 d D U P A 2
C52A C 0.4119(18) 0.777(2) -0.1183(16) 0.046(4) Uani 0.571(19) 1 d D U P A 2
H52A H 0.4526 0.7507 -0.0850 0.056 Uiso 0.571(19) 1 calc R U P A 2
C53A C 0.4582(16) 0.8215(15) -0.2014(14) 0.043(4) Uani 0.571(19) 1 d D U P A 2
H53A H 0.5266 0.8303 -0.2175 0.052 Uiso 0.571(19) 1 calc R U P A 2
C54A C 0.407(2) 0.8506(19) -0.2566(13) 0.049(4) Uani 0.571(19) 1 d D U P A 2
H54A H 0.4440 0.8704 -0.3148 0.059 Uiso 0.571(19) 1 calc R U P A 2
C55A C 0.300(2) 0.851(2) -0.2274(15) 0.048(4) Uani 0.571(19) 1 d D U P A 2
H55A H 0.2603 0.8798 -0.2608 0.057 Uiso 0.571(19) 1 calc R U P A 2
C56A C 0.2494(17) 0.8085(16) -0.1466(14) 0.035(4) Uani 0.571(19) 1 d D U P A 2
H56A H 0.1801 0.8021 -0.1314 0.042 Uiso 0.571(19) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 As1 2.4197(10) . ?
Au1 As2 2.4199(10) . ?
Au2 C41 1.965(9) . ?
Au2 C33 1.990(9) . ?
Au3 C49 1.985(9) . ?
Au3 C42 2.212(8) . ?
Au3 C41 2.235(8) . ?
As2 C17 1.898(6) . ?
As2 N4 2.175(8) . ?
As2 N3 2.289(8) . ?
As1 C1 1.864(9) . ?
As1 N2 2.236(6) . ?
As1 N1 2.262(6) . ?
C15 C13 1.444(14) . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C43 C44 1.392(11) . ?
C43 C48 1.430(14) . ?
C43 C42 1.462(13) . ?
C33 C34 1.205(13) . ?
C3 C2 1.364(13) . ?
C3 C4 1.414(11) . ?
C3 H3 0.9300 . ?
C1 C6 1.410(10) . ?
C1 C2 1.411(11) . ?
C8 N2 1.488(10) . ?
C8 C10 1.509(14) . ?
C8 C9 1.528(14) . ?
C8 C11 1.552(12) . ?
C12 N1 1.278(12) . ?
C12 C6 1.442(12) . ?
C12 H12 0.9303 . ?
C45 C46 1.351(16) . ?
C45 C44 1.390(14) . ?
C45 H45 0.9299 . ?
C6 C5 1.389(14) . ?
C44 H44 0.9301 . ?
C34 C35 1.433(13) . ?
C29 C32 1.420(18) . ?
C29 C30 1.446(12) . ?
C29 N4 1.476(13) . ?
C29 C31 1.605(19) . ?
C5 C4 1.390(13) . ?
C5 H5 0.9299 . ?
C7 N2 1.252(12) . ?
C7 C2 1.469(11) . ?
C7 H7 0.9300 . ?
N4 C28 1.292(10) . ?
C46 C47 1.376(13) . ?
C46 H46 0.9299 . ?
C42 C41 1.222(13) . ?
N1 C13 1.512(11) . ?
N3 C23 1.301(10) . ?
N3 C24 1.514(11) . ?
C22 C17 1.390(12) . ?
C22 C21 1.404(11) . ?
C22 C28 1.420(14) . ?
C17 C18 1.379(13) . ?
C18 C19 1.385(11) . ?
C18 C23 1.450(12) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C24 C25 1.497(15) . ?
C24 C26 1.509(15) . ?
C24 C27 1.530(15) . ?
C13 C14 1.496(12) . ?
C13 C16 1.517(14) . ?
C35 C36 1.364(13) . ?
C35 C40 1.405(14) . ?
C21 C20 1.400(15) . ?
C21 H21 0.9300 . ?
C49 C50 1.170(12) . ?
C4 H4 0.9300 . ?
C50 C51A 1.400(17) . ?
C50 C51 1.49(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9600 . ?
C47 C48 1.360(14) . ?
C47 H47 0.9300 . ?
C19 C20 1.360(14) . ?
C19 H19 0.9300 . ?
C37 C38 1.364(17) . ?
C37 C36 1.382(16) . ?
C37 H37 0.9301 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9601 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C36 H36 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9599 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C40 C39 1.401(15) . ?
C40 H40 0.9299 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9599 . ?
C20 H20 0.9299 . ?
C48 H48 0.9301 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9601 . ?
C38 C39 1.379(16) . ?
C38 H38 0.9302 . ?
C39 H39 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9599 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9601 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C51 C56 1.40(3) . ?
C51 C52 1.40(2) . ?
C52 C53 1.43(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.33(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.36(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.42(2) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C51A C52A 1.396(19) . ?
C51A C56A 1.40(2) . ?
C52A C53A 1.43(2) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.34(2) . ?
C53A H53A 0.9300 . ?
C54A C55A 1.36(2) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.409(18) . ?
C55A H55A 0.9300 . ?
C56A H56A 0.9300 . ?

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
As1 Au1 As2 175.89(3) . . ?
C41 Au2 C33 176.6(3) . . ?
C49 Au3 C42 163.7(4) . . ?
C49 Au3 C41 164.2(3) . . ?
C42 Au3 C41 31.9(3) . . ?
C17 As2 N4 79.0(3) . . ?
C17 As2 N3 76.7(3) . . ?
N4 As2 N3 155.7(2) . . ?
C17 As2 Au1 101.5(2) . . ?
N4 As2 Au1 91.37(19) . . ?
N3 As2 Au1 91.74(19) . . ?
C1 As1 N2 77.9(3) . . ?
C1 As1 N1 77.0(3) . . ?
N2 As1 N1 154.8(3) . . ?
C1 As1 Au1 98.4(2) . . ?
N2 As1 Au1 93.08(18) . . ?
N1 As1 Au1 88.97(17) . . ?
C13 C15 H15A 109.4 . . ?
C13 C15 H15B 108.2 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 110.8 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C44 C43 C48 118.3(8) . . ?
C44 C43 C42 120.0(8) . . ?
C48 C43 C42 121.7(7) . . ?
C34 C33 Au2 176.6(8) . . ?
C2 C3 C4 119.5(8) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 119.7 . . ?
C6 C1 C2 118.1(8) . . ?
C6 C1 As1 120.8(6) . . ?
C2 C1 As1 120.9(6) . . ?
N2 C8 C10 110.1(7) . . ?
N2 C8 C9 107.4(7) . . ?
C10 C8 C9 111.8(10) . . ?
N2 C8 C11 111.2(8) . . ?
C10 C8 C11 107.6(8) . . ?
C9 C8 C11 108.9(8) . . ?
N1 C12 C6 115.6(7) . . ?
N1 C12 H12 122.3 . . ?
C6 C12 H12 122.1 . . ?
C46 C45 C44 122.0(8) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 118.5 . . ?
C5 C6 C1 120.6(7) . . ?
C5 C6 C12 124.7(7) . . ?
C1 C6 C12 114.7(8) . . ?
C43 C44 C45 119.5(9) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 120.6 . . ?
C33 C34 C35 176.4(10) . . ?
C32 C29 C30 121.7(11) . . ?
C32 C29 N4 110.9(10) . . ?
C30 C29 N4 111.7(9) . . ?
C32 C29 C31 104.4(12) . . ?
C30 C29 C31 102.4(9) . . ?
N4 C29 C31 103.4(9) . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 120.4 . . ?
N2 C7 C2 118.1(7) . . ?
N2 C7 H7 121.2 . . ?
C2 C7 H7 120.7 . . ?
C28 N4 C29 123.3(8) . . ?
C28 N4 As2 110.8(6) . . ?
C29 N4 As2 125.7(5) . . ?
C7 N2 C8 125.0(7) . . ?
C7 N2 As1 111.0(5) . . ?
C8 N2 As1 123.9(6) . . ?
C45 C46 C47 118.8(10) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 121.0 . . ?
C3 C2 C1 121.7(7) . . ?
C3 C2 C7 126.3(7) . . ?
C1 C2 C7 111.9(8) . . ?
C41 C42 C43 162.4(8) . . ?
C41 C42 Au3 75.1(5) . . ?
C43 C42 Au3 122.5(6) . . ?
C12 N1 C13 121.7(6) . . ?
C12 N1 As1 111.8(5) . . ?
C13 N1 As1 126.5(6) . . ?
C23 N3 C24 122.3(8) . . ?
C23 N3 As2 110.4(6) . . ?
C24 N3 As2 127.2(5) . . ?
C17 C22 C21 119.6(9) . . ?
C17 C22 C28 114.6(7) . . ?
C21 C22 C28 125.8(8) . . ?
C18 C17 C22 120.8(7) . . ?
C18 C17 As2 121.2(6) . . ?
C22 C17 As2 117.9(7) . . ?
C17 C18 C19 119.1(8) . . ?
C17 C18 C23 115.4(7) . . ?
C19 C18 C23 125.5(9) . . ?
N3 C23 C18 116.1(9) . . ?
N3 C23 H23 121.7 . . ?
C18 C23 H23 122.1 . . ?
N4 C28 C22 117.6(8) . . ?
N4 C28 H28 121.0 . . ?
C22 C28 H28 121.4 . . ?
C25 C24 C26 107.6(10) . . ?
C25 C24 N3 114.4(7) . . ?
C26 C24 N3 106.0(7) . . ?
C25 C24 C27 110.7(8) . . ?
C26 C24 C27 113.1(10) . . ?
N3 C24 C27 105.0(9) . . ?
C15 C13 C14 110.4(8) . . ?
C15 C13 N1 108.8(7) . . ?
C14 C13 N1 110.2(8) . . ?
C15 C13 C16 110.4(9) . . ?
C14 C13 C16 109.5(8) . . ?
N1 C13 C16 107.5(7) . . ?
C36 C35 C40 119.2(9) . . ?
C36 C35 C34 121.4(9) . . ?
C40 C35 C34 119.3(9) . . ?
C20 C21 C22 118.7(8) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.6 . . ?
C50 C49 Au3 175.0(9) . . ?
C42 C41 Au2 173.0(7) . . ?
C42 C41 Au3 73.0(5) . . ?
Au2 C41 Au3 113.4(4) . . ?
C5 C4 C3 120.1(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 120.6 . . ?
C49 C50 C51A 173.9(14) . . ?
C49 C50 C51 178(2) . . ?
C13 C16 H16A 110.1 . . ?
C13 C16 H16B 109.7 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 108.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 108.1 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C48 C47 C46 122.4(10) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 119.3 . . ?
C20 C19 C18 121.3(10) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 119.8 . . ?
C38 C37 C36 119.1(11) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 121.1 . . ?
C8 C11 H11A 110.1 . . ?
C8 C11 H11B 108.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.8 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 108.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C36 C37 121.8(10) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.1 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 108.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C39 C40 C35 118.8(10) . . ?
C39 C40 H40 120.6 . . ?
C35 C40 H40 120.6 . . ?
C29 C30 H30A 107.7 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 110.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 C21 120.5(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 119.2 . . ?
C47 C48 C43 119.0(8) . . ?
C47 C48 H48 120.8 . . ?
C43 C48 H48 120.2 . . ?
C24 C27 H27A 110.1 . . ?
C24 C27 H27B 111.6 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 106.7 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C38 C39 121.0(11) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C40 119.9(11) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 120.4 . . ?
C29 C31 H31A 115.4 . . ?
C29 C31 H31B 109.3 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 103.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C26 H26A 110.0 . . ?
C24 C26 H26B 108.3 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 110.1 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C56 C51 C52 119.1(14) . . ?
C56 C51 C50 119(2) . . ?
C52 C51 C50 121(2) . . ?
C51 C52 C53 117.1(17) . . ?
C51 C52 H52 121.5 . . ?
C53 C52 H52 121.5 . . ?
C54 C53 C52 122.6(17) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 120.1(15) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.6(16) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 119.8(17) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C52A C51A C56A 119.2(12) . . ?
C52A C51A C50 120.1(16) . . ?
C56A C51A C50 120.4(15) . . ?
C51A C52A C53A 117.2(15) . . ?
C51A C52A H52A 121.4 . . ?
C53A C52A H52A 121.4 . . ?
C54A C53A C52A 122.5(14) . . ?
C54A C53A H53A 118.8 . . ?
C52A C53A H53A 118.8 . . ?
C53A C54A C55A 119.8(13) . . ?
C53A C54A H54A 120.1 . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A C56A 120.1(16) . . ?
C54A C55A H55A 119.9 . . ?
C56A C55A H55A 119.9 . . ?
C51A C56A C55A 120.2(14) . . ?
C51A C56A H56A 119.9 . . ?
C55A C56A H56A 119.9 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 248 66 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.154
_shelxl_version_number           2013-4





####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1553198'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_7                   
;
PROBLEM: Short Intra H...H Contact   H ...  
RESPONSE: Another parts of disordered structure.
;
_vrf_PLAT342_7                   
;
PROBLEM: Low Bond Precision on  C-C Bond...  
RESPONSE: Disordered structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43.25 H59.25 Au Bi N4, B F4'
_chemical_formula_sum            'C43.25 H59.25 Au B Bi F4 N4'
_chemical_formula_weight         1127.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9912(3)
_cell_length_b                   24.1964(6)
_cell_length_c                   19.3350(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.362(4)
_cell_angle_gamma                90
_cell_volume                     4481.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    37374
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             2199
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    7.241
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.197
-1 0 0 0.060
-1 0 1 0.137
1 0 -1 0.093
-1 -1 1 0.141
1 1 -1 0.108
0 1 0 0.128
0 -1 0 0.094
-1 1 1 0.146
1 -1 -1 0.093
0 1 1 0.244
0 -1 -1 0.062
-1 1 -1 0.084
1 -1 1 0.235


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  0.314
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            37310
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10147
_reflns_number_gt                6558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+34.3493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10147
_refine_ls_number_parameters     597
_refine_ls_number_restraints     931
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.2608(11) 0.1038(4) 0.5424(5) 0.094(3) Uani 1 1 d . U . . .
C23 C 0.6900(14) 0.4966(7) 0.0405(8) 0.069(3) Uani 1 1 d . U . . .
H23 H 0.6993 0.5156 0.0015 0.083 Uiso 1 1 d R U . . .
C20 C 0.6665(11) 0.4412(6) 0.1562(7) 0.054(2) Uani 1 1 d . U . . .
C25 C 0.6624(12) 0.4980(6) 0.1564(8) 0.059(2) Uani 1 1 d . U . . .
C21 C 0.6807(13) 0.4098(6) 0.1009(8) 0.060(3) Uani 1 1 d . U . . .
B1 B 0.1759(15) 0.1421(6) 0.4884(8) 0.079(3) Uani 1 1 d D U . . .
C24 C 0.6760(14) 0.5256(7) 0.0965(9) 0.069(3) Uani 1 1 d . U . . .
H24 H 0.6741 0.5640 0.0950 0.083 Uiso 1 1 d R U . . .
C29 C 0.6530(15) 0.5308(6) 0.2199(8) 0.068(3) Uani 1 1 d . U . . .
H29 H 0.6168 0.5060 0.2456 0.082 Uiso 1 1 d R U . . .
C26 C 0.6874(16) 0.3483(6) 0.1013(9) 0.071(3) Uani 1 1 d . U . . .
H26 H 0.6561 0.3347 0.1377 0.085 Uiso 1 1 d R U . . .
C22 C 0.6945(13) 0.4390(7) 0.0411(8) 0.066(3) Uani 1 1 d . U . . .
H22 H 0.7046 0.4198 0.0025 0.079 Uiso 1 1 d R U . . .
C28 C 0.5943(17) 0.3216(7) 0.0203(9) 0.080(4) Uani 1 1 d . U . . .
H28A H 0.4991 0.3320 0.0022 0.096 Uiso 1 1 d R U . . .
H28B H 0.6026 0.2821 0.0247 0.096 Uiso 1 1 d R U . . .
H28C H 0.6221 0.3342 -0.0169 0.096 Uiso 1 1 d R U . . .
C30 C 0.7971(16) 0.5500(8) 0.2832(10) 0.089(5) Uani 1 1 d . U . . .
H30A H 0.8592 0.5189 0.3007 0.107 Uiso 1 1 d R U . . .
H30B H 0.7919 0.5655 0.3274 0.107 Uiso 1 1 d R U . . .
H30C H 0.8316 0.5774 0.2612 0.107 Uiso 1 1 d R U . . .
C31 C 0.5532(15) 0.5800(6) 0.1878(9) 0.072(4) Uani 1 1 d . U . . .
H31A H 0.5887 0.6063 0.1650 0.087 Uiso 1 1 d R U . . .
H31B H 0.5444 0.5972 0.2298 0.087 Uiso 1 1 d R U . . .
H31C H 0.4633 0.5672 0.1477 0.087 Uiso 1 1 d R U . . .
C27 C 0.8380(17) 0.3283(8) 0.1336(11) 0.091(5) Uani 1 1 d . U . . .
H27A H 0.8670 0.3359 0.0951 0.109 Uiso 1 1 d R U . . .
H27B H 0.8436 0.2892 0.1437 0.109 Uiso 1 1 d R U . . .
H27C H 0.8978 0.3475 0.1820 0.109 Uiso 1 1 d R U . . .
Bi1 Bi 1.2306(6) 0.4179(2) 0.3672(4) 0.0620(5) Uani 0.70(2) 1 d D U P A 1
N1 N 1.1684(16) 0.4370(6) 0.2264(9) 0.061(3) Uani 0.70(2) 1 d D U P A 1
C1 C 1.2375(17) 0.3410(7) 0.3122(8) 0.063(2) Uani 0.70(2) 1 d D U P A 1
C2 C 1.205(6) 0.3407(8) 0.2315(12) 0.062(4) Uani 0.70(2) 1 d D U P A 1
C3 C 1.208(2) 0.2908(7) 0.1963(9) 0.060(5) Uani 0.70(2) 1 d D U P A 1
H3 H 1.1853 0.2902 0.1432 0.073 Uiso 0.70(2) 1 calc R U P A 1
C4 C 1.2437 0.2416 0.2400 0.076 Uani 0.70(2) 1 d D U P A 1
H4 H 1.2469 0.2084 0.2167 0.091 Uiso 0.70(2) 1 calc R U P A 1
C5 C 1.274(7) 0.2433(9) 0.3183(14) 0.073(6) Uani 0.70(2) 1 d D U P A 1
H5 H 1.2989 0.2108 0.3479 0.088 Uiso 0.70(2) 1 calc R U P A 1
C6 C 1.269(3) 0.2914(8) 0.3529(9) 0.061(5) Uani 0.70(2) 1 d D U P A 1
C7 C 1.171(5) 0.3935(8) 0.1906(12) 0.076(4) Uani 0.70(2) 1 d D U P A 1
H7 H 1.1522 0.3955 0.1382 0.091 Uiso 0.70(2) 1 calc R U P A 1
C8 C 1.144(2) 0.4932(8) 0.1914(11) 0.070(3) Uani 0.70(2) 1 d D U P A 1
C9 C 1.056(3) 0.5258(10) 0.2188(15) 0.077(4) Uani 0.70(2) 1 d D U P A 1
H9A H 1.1025 0.5268 0.2757 0.115 Uiso 0.70(2) 1 calc R U P A 1
H9B H 0.9663 0.5083 0.1992 0.115 Uiso 0.70(2) 1 calc R U P A 1
H9C H 1.0426 0.5629 0.1987 0.115 Uiso 0.70(2) 1 calc R U P A 1
C10 C 1.076(2) 0.4923(10) 0.1030(11) 0.077(5) Uani 0.70(2) 1 d D U P A 1
H10A H 1.1310 0.4703 0.0872 0.116 Uiso 0.70(2) 1 calc R U P A 1
H10B H 1.0692 0.5293 0.0835 0.116 Uiso 0.70(2) 1 calc R U P A 1
H10C H 0.9843 0.4766 0.0813 0.116 Uiso 0.70(2) 1 calc R U P A 1
C11 C 1.286(3) 0.5217(10) 0.2252(15) 0.084(5) Uani 0.70(2) 1 d D U P A 1
H11A H 1.3309 0.5216 0.2821 0.126 Uiso 0.70(2) 1 calc R U P A 1
H11B H 1.2730 0.5591 0.2064 0.126 Uiso 0.70(2) 1 calc R U P A 1
H11C H 1.3428 0.5022 0.2083 0.126 Uiso 0.70(2) 1 calc R U P A 1
C12 C 1.3011(18) 0.2932(6) 0.4369(7) 0.076(4) Uani 1 1 d D U . A 1
H12 H 1.3176 0.2611 0.4666 0.091 Uiso 1 1 calc R U . A 1
C13 C 1.336(2) 0.3461(9) 0.5511(9) 0.079(3) Uani 0.70(2) 1 d D U P A 1
C14 C 1.195(2) 0.3398(13) 0.5484(14) 0.082(4) Uani 0.70(2) 1 d D U P A 1
H14A H 1.1606 0.3029 0.5323 0.124 Uiso 0.70(2) 1 calc R U P A 1
H14B H 1.1296 0.3658 0.5111 0.124 Uiso 0.70(2) 1 calc R U P A 1
H14C H 1.2064 0.3469 0.6001 0.124 Uiso 0.70(2) 1 calc R U P A 1
C15 C 1.395(3) 0.4030(11) 0.5795(12) 0.088(5) Uani 0.70(2) 1 d D U P A 1
H15A H 1.4815 0.4068 0.5794 0.132 Uiso 0.70(2) 1 calc R U P A 1
H15B H 1.4100 0.4083 0.6323 0.132 Uiso 0.70(2) 1 calc R U P A 1
H15C H 1.3297 0.4301 0.5448 0.132 Uiso 0.70(2) 1 calc R U P A 1
C16 C 1.438(2) 0.3015(12) 0.6061(10) 0.086(5) Uani 0.70(2) 1 d D U P A 1
H16A H 1.3993 0.2655 0.5865 0.129 Uiso 0.70(2) 1 calc R U P A 1
H16B H 1.4512 0.3061 0.6587 0.129 Uiso 0.70(2) 1 calc R U P A 1
H16C H 1.5258 0.3050 0.6073 0.129 Uiso 0.70(2) 1 calc R U P A 1
N2 N 1.3051(17) 0.3412(7) 0.4668(7) 0.069(2) Uani 0.70(2) 1 d D U P A 1
Au1 Au 0.9635(6) 0.4054(5) 0.3268(5) 0.0586(6) Uani 0.70(2) 1 d D U P A 1
N3 N 0.6491(13) 0.4127(12) 0.2178(11) 0.053(4) Uani 0.70(2) 1 d D U P A 1
C17 C 0.7562(14) 0.3970(18) 0.2889(16) 0.054(6) Uani 0.70(2) 1 d D U P A 1
C18 C 0.5233(15) 0.392(3) 0.209(2) 0.058(5) Uani 0.70(2) 1 d D U P A 1
H18 H 0.4351 0.3960 0.1649 0.070 Uiso 0.70(2) 1 calc R U P A 1
C19 C 0.5536(16) 0.365(3) 0.275(2) 0.071(6) Uani 0.70(2) 1 d D U P A 1
H19 H 0.4896 0.3480 0.2862 0.085 Uiso 0.70(2) 1 calc R U P A 1
N4 N 0.6937(13) 0.3668(8) 0.3234(10) 0.064(3) Uani 0.70(2) 1 d D U P A 1
C32 C 0.7683(19) 0.3403(9) 0.4010(11) 0.064(4) Uani 0.70(2) 1 d D U P A 1
C33 C 0.818(2) 0.2854(10) 0.4028(12) 0.070(3) Uani 0.70(2) 1 d D U P A 1
C34 C 0.880(3) 0.2600(11) 0.4800(14) 0.077(4) Uani 0.70(2) 1 d D U P A 1
H34 H 0.9028 0.2227 0.4861 0.092 Uiso 0.70(2) 1 calc R U P A 1
C35 C 0.905(3) 0.2920(12) 0.5450(13) 0.080(5) Uani 0.70(2) 1 d D U P A 1
H35 H 0.9540 0.2758 0.5949 0.096 Uiso 0.70(2) 1 calc R U P A 1
C36 C 0.863(2) 0.3454(12) 0.5413(12) 0.074(4) Uani 0.70(2) 1 d D U P A 1
H36 H 0.8839 0.3644 0.5876 0.089 Uiso 0.70(2) 1 calc R U P A 1
C37 C 0.789(3) 0.3719(10) 0.4669(12) 0.069(3) Uani 0.70(2) 1 d D U P A 1
C38 C 0.792(3) 0.2543(10) 0.3323(14) 0.082(4) Uani 0.70(2) 1 d D U P A 1
H38 H 0.7264 0.2752 0.2853 0.098 Uiso 0.70(2) 1 calc R U P A 1
C39 C 0.931(3) 0.2471(12) 0.3302(15) 0.079(6) Uani 0.70(2) 1 d D U P A 1
H39A H 0.9137 0.2263 0.2839 0.118 Uiso 0.70(2) 1 calc R U P A 1
H39B H 0.9975 0.2277 0.3769 0.118 Uiso 0.70(2) 1 calc R U P A 1
H39C H 0.9678 0.2828 0.3285 0.118 Uiso 0.70(2) 1 calc R U P A 1
C40 C 0.732(3) 0.1972(11) 0.3294(17) 0.092(6) Uani 0.70(2) 1 d D U P A 1
H40A H 0.7159 0.1785 0.2819 0.138 Uiso 0.70(2) 1 calc R U P A 1
H40B H 0.6448 0.2009 0.3295 0.138 Uiso 0.70(2) 1 calc R U P A 1
H40C H 0.7960 0.1762 0.3748 0.138 Uiso 0.70(2) 1 calc R U P A 1
C41 C 0.738(3) 0.4314(10) 0.4579(14) 0.079(4) Uani 0.70(2) 1 d D U P A 1
H41 H 0.6749 0.4389 0.4016 0.094 Uiso 0.70(2) 1 calc R U P A 1
C42 C 0.862(3) 0.4715(12) 0.488(2) 0.100(7) Uani 0.70(2) 1 d D U P A 1
H42A H 0.8276 0.5088 0.4814 0.151 Uiso 0.70(2) 1 calc R U P A 1
H42B H 0.9101 0.4663 0.4589 0.151 Uiso 0.70(2) 1 calc R U P A 1
H42C H 0.9241 0.4647 0.5435 0.151 Uiso 0.70(2) 1 calc R U P A 1
C43 C 0.659(3) 0.4407(13) 0.505(2) 0.096(7) Uani 0.70(2) 1 d D U P A 1
H43A H 0.5817 0.4154 0.4864 0.144 Uiso 0.70(2) 1 calc R U P A 1
H43B H 0.6241 0.4780 0.4970 0.144 Uiso 0.70(2) 1 calc R U P A 1
H43C H 0.7208 0.4346 0.5605 0.144 Uiso 0.70(2) 1 calc R U P A 1
Bi1A Bi 1.2459(14) 0.4133(5) 0.3718(9) 0.0620(5) Uani 0.30(2) 1 d D U P A 2
N1A N 1.195(3) 0.4341(7) 0.2330(17) 0.061(3) Uani 0.30(2) 1 d D U P A 2
C1A C 1.251(3) 0.3369(9) 0.3151(11) 0.063(2) Uani 0.30(2) 1 d D U P A 2
C2A C 1.219(14) 0.3373(11) 0.234(2) 0.062(4) Uani 0.30(2) 1 d D U P A 2
C3A C 1.244(7) 0.2894(10) 0.2027(19) 0.060(5) Uani 0.30(2) 1 d D U P A 2
H3A H 1.2501 0.2912 0.1565 0.073 Uiso 0.30(2) 1 calc R U P A 2
C4A C 1.2595 0.2383 0.2418 0.076 Uani 0.30(2) 1 d D U P A 2
H4A H 1.2488 0.2050 0.2155 0.091 Uiso 0.30(2) 1 calc R U P A 2
C5A C 1.291(17) 0.2395(12) 0.320(3) 0.073(6) Uani 0.30(2) 1 d D U P A 2
H5A H 1.3066 0.2064 0.3478 0.088 Uiso 0.30(2) 1 calc R U P A 2
C6A C 1.300(8) 0.2882(10) 0.3577(15) 0.061(5) Uani 0.30(2) 1 d D U P A 2
C7A C 1.186(6) 0.3905(9) 0.1946(15) 0.052(6) Uani 0.30(2) 1 d D U P A 2
H7A H 1.1576 0.3925 0.1408 0.062 Uiso 0.30(2) 1 calc R U P A 2
C8A C 1.165(4) 0.4905(9) 0.1985(18) 0.070(3) Uani 0.30(2) 1 d D U P A 2
C9A C 1.047(6) 0.5155(18) 0.209(3) 0.077(4) Uani 0.30(2) 1 d D U P A 2
H9A1 H 1.0721 0.5146 0.2642 0.115 Uiso 0.30(2) 1 calc R U P A 2
H9A2 H 0.9627 0.4945 0.1789 0.115 Uiso 0.30(2) 1 calc R U P A 2
H9A3 H 1.0309 0.5531 0.1908 0.115 Uiso 0.30(2) 1 calc R U P A 2
C10A C 1.132(5) 0.4923(17) 0.115(2) 0.077(5) Uani 0.30(2) 1 d D U P A 2
H10D H 1.0500 0.4709 0.0828 0.116 Uiso 0.30(2) 1 calc R U P A 2
H10E H 1.2093 0.4772 0.1105 0.116 Uiso 0.30(2) 1 calc R U P A 2
H10F H 1.1170 0.5299 0.0965 0.116 Uiso 0.30(2) 1 calc R U P A 2
C11A C 1.297(5) 0.5255(16) 0.249(3) 0.084(5) Uani 0.30(2) 1 d D U P A 2
H11D H 1.3207 0.5230 0.3041 0.126 Uiso 0.30(2) 1 calc R U P A 2
H11E H 1.2787 0.5633 0.2324 0.126 Uiso 0.30(2) 1 calc R U P A 2
H11F H 1.3728 0.5118 0.2431 0.126 Uiso 0.30(2) 1 calc R U P A 2
C12A C 1.337(7) 0.2896(11) 0.4425(16) 0.076(4) Uani 0.30(2) 1 d D U P A 2
H12A H 1.3806 0.2598 0.4761 0.091 Uiso 0.30(2) 1 calc R U P A 2
C13A C 1.336(4) 0.3379(14) 0.5513(13) 0.079(3) Uani 0.30(2) 1 d D U P A 2
C14A C 1.195(4) 0.349(3) 0.547(3) 0.082(4) Uani 0.30(2) 1 d D U P A 2
H14D H 1.1354 0.3175 0.5235 0.124 Uiso 0.30(2) 1 calc R U P A 2
H14E H 1.1532 0.3810 0.5149 0.124 Uiso 0.30(2) 1 calc R U P A 2
H14F H 1.2095 0.3548 0.5994 0.124 Uiso 0.30(2) 1 calc R U P A 2
C15A C 1.436(6) 0.384(2) 0.591(2) 0.088(5) Uani 0.30(2) 1 d D U P A 2
H15D H 1.5223 0.3767 0.5924 0.132 Uiso 0.30(2) 1 calc R U P A 2
H15E H 1.4518 0.3883 0.6445 0.132 Uiso 0.30(2) 1 calc R U P A 2
H15F H 1.3966 0.4180 0.5625 0.132 Uiso 0.30(2) 1 calc R U P A 2
C16A C 1.397(6) 0.2828(19) 0.5980(18) 0.086(5) Uani 0.30(2) 1 d D U P A 2
H16D H 1.3342 0.2530 0.5709 0.129 Uiso 0.30(2) 1 calc R U P A 2
H16E H 1.4100 0.2863 0.6505 0.129 Uiso 0.30(2) 1 calc R U P A 2
H16F H 1.4859 0.2753 0.6012 0.129 Uiso 0.30(2) 1 calc R U P A 2
N2A N 1.307(3) 0.3345(12) 0.4676(10) 0.069(2) Uani 0.30(2) 1 d D U P A 2
Au1A Au 0.9755(15) 0.4040(12) 0.3248(12) 0.0586(6) Uani 0.30(2) 1 d D U P A 2
N3A N 0.662(2) 0.407(3) 0.211(2) 0.053(4) Uani 0.30(2) 1 d D U P A 2
C17A C 0.768(2) 0.392(4) 0.284(4) 0.054(6) Uani 0.30(2) 1 d D U P A 2
C18A C 0.534(3) 0.390(6) 0.205(5) 0.058(5) Uani 0.30(2) 1 d D U P A 2
H18A H 0.4461 0.3970 0.1618 0.070 Uiso 0.30(2) 1 calc R U P A 2
C19A C 0.563(3) 0.364(6) 0.270(5) 0.071(6) Uani 0.30(2) 1 d D U P A 2
H19A H 0.4976 0.3489 0.2821 0.085 Uiso 0.30(2) 1 calc R U P A 2
N4A N 0.704(2) 0.3623(17) 0.3172(19) 0.064(3) Uani 0.30(2) 1 d D U P A 2
C32A C 0.776(5) 0.3295(15) 0.3898(19) 0.069(3) Uani 0.30(2) 1 d D U P A 2
C33A C 0.806(6) 0.2733(17) 0.381(2) 0.070(3) Uani 0.30(2) 1 d D U P A 2
C34A C 0.872(6) 0.2429(17) 0.454(3) 0.077(4) Uani 0.30(2) 1 d D U P A 2
H34A H 0.8934 0.2057 0.4544 0.092 Uiso 0.30(2) 1 calc R U P A 2
C35A C 0.904(6) 0.270(2) 0.524(2) 0.080(5) Uani 0.30(2) 1 d D U P A 2
H35A H 0.9651 0.2526 0.5720 0.096 Uiso 0.30(2) 1 calc R U P A 2
C36A C 0.851(6) 0.320(2) 0.528(2) 0.074(4) Uani 0.30(2) 1 d D U P A 2
H36A H 0.8526 0.3320 0.5741 0.089 Uiso 0.30(2) 1 calc R U P A 2
C37A C 0.792(6) 0.3544(17) 0.460(2) 0.069(3) Uani 0.30(2) 1 d D U P A 2
C38A C 0.784(5) 0.2494(18) 0.307(2) 0.082(4) Uani 0.30(2) 1 d D U P A 2
H38A H 0.7149 0.2716 0.2625 0.098 Uiso 0.30(2) 1 calc R U P A 2
C39A C 0.924(6) 0.250(3) 0.304(4) 0.079(6) Uani 0.30(2) 1 d D U P A 2
H39D H 0.9092 0.2342 0.2553 0.118 Uiso 0.30(2) 1 calc R U P A 2
H39E H 0.9933 0.2297 0.3480 0.118 Uiso 0.30(2) 1 calc R U P A 2
H39F H 0.9542 0.2879 0.3072 0.118 Uiso 0.30(2) 1 calc R U P A 2
C40A C 0.733(7) 0.190(2) 0.296(4) 0.092(6) Uani 0.30(2) 1 d D U P A 2
H40D H 0.7177 0.1762 0.2456 0.138 Uiso 0.30(2) 1 calc R U P A 2
H40E H 0.6472 0.1885 0.2975 0.138 Uiso 0.30(2) 1 calc R U P A 2
H40F H 0.8019 0.1675 0.3377 0.138 Uiso 0.30(2) 1 calc R U P A 2
C41A C 0.741(6) 0.4128(17) 0.460(3) 0.079(4) Uani 0.30(2) 1 d D U P A 2
H41A H 0.6803 0.4245 0.4046 0.094 Uiso 0.30(2) 1 calc R U P A 2
C42A C 0.865(8) 0.453(2) 0.499(6) 0.100(7) Uani 0.30(2) 1 d D U P A 2
H42D H 0.8310 0.4896 0.4979 0.151 Uiso 0.30(2) 1 calc R U P A 2
H42E H 0.9169 0.4521 0.4712 0.151 Uiso 0.30(2) 1 calc R U P A 2
H42F H 0.9245 0.4418 0.5533 0.151 Uiso 0.30(2) 1 calc R U P A 2
C43A C 0.657(7) 0.415(3) 0.506(5) 0.096(7) Uani 0.30(2) 1 d D U P A 2
H43D H 0.6247 0.4517 0.5044 0.144 Uiso 0.30(2) 1 calc R U P A 2
H43E H 0.7169 0.4036 0.5595 0.144 Uiso 0.30(2) 1 calc R U P A 2
H43F H 0.5791 0.3901 0.4808 0.144 Uiso 0.30(2) 1 calc R U P A 2
F2 F 0.168(2) 0.1397(9) 0.4169(9) 0.087(4) Uani 0.538(15) 1 d D U P B 1
F3 F 0.225(2) 0.1942(7) 0.5233(12) 0.096(4) Uani 0.538(15) 1 d D U P B 1
F4 F 0.0497(17) 0.1349(9) 0.4856(13) 0.099(4) Uani 0.538(15) 1 d D U P B 1
F2A F 0.231(2) 0.1506(11) 0.4372(13) 0.087(4) Uani 0.462(15) 1 d D U P B 2
F3A F 0.156(3) 0.1919(8) 0.5143(15) 0.096(4) Uani 0.462(15) 1 d D U P B 2
F4A F 0.0416(18) 0.1193(9) 0.4414(14) 0.099(4) Uani 0.462(15) 1 d D U P B 2


_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
F1 B1 1.366(18) . ?
C23 C24 1.36(2) . ?
C23 C22 1.39(2) . ?
C23 H23 0.9301 . ?
C20 N3A 1.37(3) . ?
C20 C25 1.374(19) . ?
C20 C21 1.383(18) . ?
C20 N3 1.469(19) . ?
C25 C24 1.406(19) . ?
C25 C29 1.507(19) . ?
C21 C22 1.425(19) . ?
C21 C26 1.49(2) . ?
B1 F2 1.342(14) . ?
B1 F3A 1.361(15) . ?
B1 F4 1.371(15) . ?
B1 F3 1.407(15) . ?
B1 F2A 1.409(15) . ?
B1 F4A 1.412(15) . ?
C24 H24 0.9302 . ?
C29 C30 1.52(2) . ?
C29 C31 1.53(2) . ?
C29 H29 0.9801 . ?
C26 C28 1.53(2) . ?
C26 C27 1.53(2) . ?
C26 H26 0.9799 . ?
C22 H22 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9602 . ?
C28 H28C 0.9598 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9599 . ?
C31 H31A 0.9598 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9601 . ?
C27 H27A 0.9599 . ?
C27 H27B 0.9599 . ?
C27 H27C 0.9600 . ?
Bi1 C1 2.163(16) . ?
Bi1 N1 2.503(12) . ?
Bi1 N2 2.506(13) . ?
Bi1 Au1 2.659(5) . ?
N1 C7 1.27(2) . ?
N1 C8 1.48(2) . ?
C1 C6 1.38(2) . ?
C1 C2 1.420(18) . ?
C2 C3 1.39(2) . ?
C2 C7 1.45(2) . ?
C3 C4 1.400(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.36(2) . ?
C5 H5 0.9300 . ?
C6 C12 1.484(18) . ?
C7 H7 0.9300 . ?
C8 C10 1.49(2) . ?
C8 C11 1.53(2) . ?
C8 C9 1.53(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.289(13) . ?
C12 H12 0.9300 . ?
C13 N2 1.495(18) . ?
C13 C15 1.50(3) . ?
C13 C14 1.54(2) . ?
C13 C16 1.54(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Au1 C17 2.033(12) . ?
N3 C17 1.353(17) . ?
N3 C18 1.401(18) . ?
C17 N4 1.378(17) . ?
C18 C19 1.32(2) . ?
C18 H18 0.9300 . ?
C19 N4 1.355(18) . ?
C19 H19 0.9300 . ?
N4 C32 1.459(18) . ?
C32 C37 1.41(3) . ?
C32 C33 1.43(3) . ?
C33 C34 1.44(2) . ?
C33 C38 1.46(3) . ?
C34 C35 1.38(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.36(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.41(2) . ?
C36 H36 0.9300 . ?
C37 C41 1.52(3) . ?
C38 C40 1.52(3) . ?
C38 C39 1.56(3) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.53(3) . ?
C41 C43 1.56(2) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
Bi1A C1A 2.164(19) . ?
Bi1A N2A 2.508(18) . ?
Bi1A N1A 2.510(17) . ?
Bi1A Au1A 2.657(13) . ?
N1A C7A 1.27(2) . ?
N1A C8A 1.48(2) . ?
C1A C6A 1.39(2) . ?
C1A C2A 1.42(2) . ?
C2A C3A 1.40(3) . ?
C2A C7A 1.45(2) . ?
C3A C4A 1.42(2) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.38(2) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.36(3) . ?
C5A H5A 0.9300 . ?
C6A C12A 1.48(2) . ?
C7A H7A 0.9300 . ?
C8A C10A 1.48(3) . ?
C8A C9A 1.54(3) . ?
C8A C11A 1.54(3) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A N2A 1.299(16) . ?
C12A H12A 0.9300 . ?
C13A N2A 1.49(2) . ?
C13A C15A 1.49(4) . ?
C13A C14A 1.53(3) . ?
C13A C16A 1.56(3) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
Au1A C17A 2.036(16) . ?
N3A C17A 1.36(2) . ?
N3A C18A 1.40(2) . ?
C17A N4A 1.37(2) . ?
C18A C19A 1.31(3) . ?
C18A H18A 0.9300 . ?
C19A N4A 1.37(2) . ?
C19A H19A 0.9300 . ?
N4A C32A 1.46(2) . ?
C32A C37A 1.41(3) . ?
C32A C33A 1.43(3) . ?
C33A C34A 1.43(3) . ?
C33A C38A 1.46(3) . ?
C34A C35A 1.39(4) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.37(4) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.41(3) . ?
C36A H36A 0.9300 . ?
C37A C41A 1.52(3) . ?
C38A C40A 1.52(4) . ?
C38A C39A 1.56(4) . ?
C38A H38A 0.9800 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A C42A 1.53(4) . ?
C41A C43A 1.56(3) . ?
C41A H41A 0.9800 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?

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
C24 C23 C22 121.7(14) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 118.9 . . ?
N3A C20 C25 126(4) . . ?
N3A C20 C21 109(4) . . ?
C25 C20 C21 124.6(12) . . ?
C25 C20 N3 116.8(16) . . ?
C21 C20 N3 118.6(17) . . ?
C20 C25 C24 117.1(13) . . ?
C20 C25 C29 123.0(12) . . ?
C24 C25 C29 119.8(13) . . ?
C20 C21 C22 116.8(13) . . ?
C20 C21 C26 124.7(13) . . ?
C22 C21 C26 118.4(13) . . ?
F2 B1 F1 115.7(15) . . ?
F3A B1 F1 119.5(15) . . ?
F2 B1 F4 113.4(15) . . ?
F1 B1 F4 104.0(13) . . ?
F2 B1 F3 110.5(15) . . ?
F1 B1 F3 106.6(14) . . ?
F4 B1 F3 105.9(15) . . ?
F3A B1 F2A 109.2(15) . . ?
F1 B1 F2A 105.5(14) . . ?
F3A B1 F4A 106.2(16) . . ?
F1 B1 F4A 109.5(15) . . ?
F2A B1 F4A 106.3(15) . . ?
C23 C24 C25 120.7(15) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.4 . . ?
C25 C29 C30 110.8(12) . . ?
C25 C29 C31 113.7(12) . . ?
C30 C29 C31 110.2(14) . . ?
C25 C29 H29 107.3 . . ?
C30 C29 H29 107.4 . . ?
C31 C29 H29 107.1 . . ?
C21 C26 C28 114.2(13) . . ?
C21 C26 C27 111.0(13) . . ?
C28 C26 C27 109.2(13) . . ?
C21 C26 H26 107.8 . . ?
C28 C26 H26 107.4 . . ?
C27 C26 H26 106.9 . . ?
C23 C22 C21 119.1(13) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.3 . . ?
C26 C28 H28A 108.9 . . ?
C26 C28 H28B 110.0 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.3 . . ?
C29 C31 H31B 110.1 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.0 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.3 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 Bi1 N1 71.4(5) . . ?
C1 Bi1 N2 70.3(5) . . ?
N1 Bi1 N2 141.7(4) . . ?
C1 Bi1 Au1 93.3(4) . . ?
N1 Bi1 Au1 91.6(3) . . ?
N2 Bi1 Au1 92.3(3) . . ?
C7 N1 C8 124.0(13) . . ?
C7 N1 Bi1 112.0(11) . . ?
C8 N1 Bi1 123.8(10) . . ?
C6 C1 C2 118.6(14) . . ?
C6 C1 Bi1 121.8(10) . . ?
C2 C1 Bi1 119.6(12) . . ?
C3 C2 C1 119.1(15) . . ?
C3 C2 C7 123.9(13) . . ?
C1 C2 C7 117.0(14) . . ?
C2 C3 C4 120.7(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.7(10) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 121.3(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.6(14) . . ?
C5 C6 C12 121.4(15) . . ?
C1 C6 C12 117.0(14) . . ?
N1 C7 C2 120.0(14) . . ?
N1 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 C10 112.6(15) . . ?
N1 C8 C11 107.4(14) . . ?
C10 C8 C11 109.2(15) . . ?
N1 C8 C9 108.6(13) . . ?
C10 C8 C9 111.0(15) . . ?
C11 C8 C9 107.9(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 117.2(13) . . ?
N2 C12 H12 121.4 . . ?
C6 C12 H12 121.4 . . ?
N2 C13 C15 107.4(15) . . ?
N2 C13 C14 105.4(12) . . ?
C15 C13 C14 110.2(17) . . ?
N2 C13 C16 113.5(15) . . ?
C15 C13 C16 110.8(17) . . ?
C14 C13 C16 109.4(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 N2 C13 120.0(14) . . ?
C12 N2 Bi1 113.3(9) . . ?
C13 N2 Bi1 126.4(11) . . ?
C17 Au1 Bi1 176.5(7) . . ?
C17 N3 C18 109.8(11) . . ?
C17 N3 C20 124.1(11) . . ?
C18 N3 C20 125.7(12) . . ?
N3 C17 N4 104.4(11) . . ?
N3 C17 Au1 126.9(10) . . ?
N4 C17 Au1 128.0(10) . . ?
C19 C18 N3 106.9(12) . . ?
C19 C18 H18 126.5 . . ?
N3 C18 H18 126.5 . . ?
C18 C19 N4 108.5(12) . . ?
C18 C19 H19 125.8 . . ?
N4 C19 H19 125.8 . . ?
C19 N4 C17 110.4(11) . . ?
C19 N4 C32 125.0(12) . . ?
C17 N4 C32 124.6(11) . . ?
C37 C32 C33 126.4(15) . . ?
C37 C32 N4 116.8(16) . . ?
C33 C32 N4 116.7(16) . . ?
C32 C33 C34 113.7(19) . . ?
C32 C33 C38 123.9(15) . . ?
C34 C33 C38 122(2) . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 124.8(18) . . ?
C36 C35 H35 117.6 . . ?
C34 C35 H35 117.6 . . ?
C35 C36 C37 120(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 115.5(19) . . ?
C32 C37 C41 121.6(15) . . ?
C36 C37 C41 122.8(18) . . ?
C33 C38 C40 112.6(19) . . ?
C33 C38 C39 109.8(17) . . ?
C40 C38 C39 108.3(18) . . ?
C33 C38 H38 108.7 . . ?
C40 C38 H38 108.7 . . ?
C39 C38 H38 108.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.6(16) . . ?
C37 C41 C43 110.4(17) . . ?
C42 C41 C43 109.2(19) . . ?
C37 C41 H41 108.8 . . ?
C42 C41 H41 108.8 . . ?
C43 C41 H41 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1A Bi1A N2A 70.2(5) . . ?
C1A Bi1A N1A 71.2(6) . . ?
N2A Bi1A N1A 141.3(6) . . ?
C1A Bi1A Au1A 93.3(6) . . ?
N2A Bi1A Au1A 92.3(5) . . ?
N1A Bi1A Au1A 91.4(5) . . ?
C7A N1A C8A 124.5(16) . . ?
C7A N1A Bi1A 111.8(11) . . ?
C8A N1A Bi1A 123.4(13) . . ?
C6A C1A C2A 118.4(17) . . ?
C6A C1A Bi1A 121.6(11) . . ?
C2A C1A Bi1A 119.7(12) . . ?
C3A C2A C1A 119(2) . . ?
C3A C2A C7A 123(2) . . ?
C1A C2A C7A 116.9(15) . . ?
C2A C3A C4A 119(2) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A H3A 120.5 . . ?
C5A C4A C3A 118.0(14) . . ?
C5A C4A H4A 121.0 . . ?
C3A C4A H4A 121.0 . . ?
C6A C5A C4A 121.2(18) . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C5A C6A C1A 121(2) . . ?
C5A C6A C12A 121.3(17) . . ?
C1A C6A C12A 117.0(15) . . ?
N1A C7A C2A 120.0(15) . . ?
N1A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C10A C8A N1A 114(2) . . ?
C10A C8A C9A 112(2) . . ?
N1A C8A C9A 108.4(17) . . ?
C10A C8A C11A 109(2) . . ?
N1A C8A C11A 106.6(19) . . ?
C9A C8A C11A 106.9(19) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N2A C12A C6A 116.7(17) . . ?
N2A C12A H12A 121.6 . . ?
C6A C12A H12A 121.6 . . ?
N2A C13A C15A 108(2) . . ?
N2A C13A C14A 106.1(17) . . ?
C15A C13A C14A 111(2) . . ?
N2A C13A C16A 112.5(19) . . ?
C15A C13A C16A 110(2) . . ?
C14A C13A C16A 108(2) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A N2A C13A 119.6(15) . . ?
C12A N2A Bi1A 112.7(11) . . ?
C13A N2A Bi1A 126.7(13) . . ?
C17A Au1A Bi1A 176(4) . . ?
C17A N3A C20 129(2) . . ?
C17A N3A C18A 109.3(14) . . ?
C20 N3A C18A 121.1(19) . . ?
N3A C17A N4A 104.5(13) . . ?
N3A C17A Au1A 126.3(17) . . ?
N4A C17A Au1A 128.7(15) . . ?
C19A C18A N3A 107.3(14) . . ?
C19A C18A H18A 126.4 . . ?
N3A C18A H18A 126.4 . . ?
C18A C19A N4A 108.2(15) . . ?
C18A C19A H19A 125.9 . . ?
N4A C19A H19A 125.9 . . ?
C17A N4A C19A 110.3(13) . . ?
C17A N4A C32A 125.5(18) . . ?
C19A N4A C32A 124.0(18) . . ?
C37A C32A C33A 126.2(18) . . ?
C37A C32A N4A 116(2) . . ?
C33A C32A N4A 116.8(19) . . ?
C32A C33A C34A 114(2) . . ?
C32A C33A C38A 124(2) . . ?
C34A C33A C38A 122(2) . . ?
C35A C34A C33A 119(2) . . ?
C35A C34A H34A 120.5 . . ?
C33A C34A H34A 120.5 . . ?
C36A C35A C34A 124(2) . . ?
C36A C35A H35A 118.1 . . ?
C34A C35A H35A 118.1 . . ?
C35A C36A C37A 119(2) . . ?
C35A C36A H36A 120.4 . . ?
C37A C36A H36A 120.4 . . ?
C32A C37A C36A 115(2) . . ?
C32A C37A C41A 121.5(18) . . ?
C36A C37A C41A 123(2) . . ?
C33A C38A C40A 112(3) . . ?
C33A C38A C39A 110(2) . . ?
C40A C38A C39A 108(2) . . ?
C33A C38A H38A 108.8 . . ?
C40A C38A H38A 108.8 . . ?
C39A C38A H38A 108.8 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C41A C42A 110(2) . . ?
C37A C41A C43A 110(2) . . ?
C42A C41A C43A 109(3) . . ?
C37A C41A H41A 109.1 . . ?
C42A C41A H41A 109.1 . . ?
C43A C41A H41A 109.1 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

_refine_diff_density_max         2.513
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.199

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_me160616au1_sq
_database_code_depnum_ccdc_archive 'CCDC 1555817'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H46 Au N4 Sb2),2(C16 H10 Au),C4 H8 O'
_chemical_formula_sum            'C100 H120 Au4 N8 O Sb4'
_chemical_formula_weight         2724.90
_chemical_compound_source        'synthesized by the authors'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4908(13)
_cell_length_b                   21.2341(13)
_cell_length_c                   27.3532(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.939(2)
_cell_angle_gamma                90
_cell_volume                     9974.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9300
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      25.9877

_exptl_crystal_description       thin_bar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             5216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    6.974
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146573
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19584
_reflns_number_gt                16056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+25.4683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19584
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     720
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.44936(2) 0.23453(2) 0.50707(2) 0.02056(4) Uani 1 1 d . U . . .
Sb1A Sb 0.36237(2) 0.32295(2) 0.53235(2) 0.02327(6) Uani 1 1 d . U . . .
Sb2A Sb 0.55123(2) 0.14760(2) 0.50016(2) 0.02015(6) Uani 1 1 d . U . . .
Au2A Au 0.65883(2) 0.33012(2) 0.75912(2) 0.02526(4) Uani 1 1 d . U . . .
N1A N 0.2498(2) 0.25822(17) 0.52530(14) 0.0289(8) Uani 1 1 d . U . . .
N2A N 0.4800(2) 0.35978(16) 0.58607(13) 0.0247(8) Uani 1 1 d . U . . .
N3A N 0.64341(19) 0.21594(15) 0.47429(12) 0.0206(7) Uani 1 1 d . U . . .
N4A N 0.50227(19) 0.10451(15) 0.57002(12) 0.0221(7) Uani 1 1 d . U . . .
C1A C 0.3612(2) 0.28813(19) 0.60383(15) 0.0241(9) Uani 1 1 d . U . . .
C2A C 0.2980(3) 0.25201(19) 0.61193(16) 0.0267(9) Uani 1 1 d . U . . .
C3A C 0.2965(3) 0.2297(2) 0.65997(17) 0.0310(10) Uani 1 1 d . U . . .
H3A H 0.253898 0.204877 0.665778 0.037 Uiso 1 1 calc R U . . .
C4A C 0.3572(3) 0.2437(2) 0.69908(18) 0.0357(11) Uani 1 1 d . U . . .
H4A H 0.355869 0.228391 0.731542 0.043 Uiso 1 1 calc R U . . .
C5A C 0.4197(3) 0.2800(2) 0.69111(17) 0.0316(10) Uani 1 1 d . U . . .
H5A H 0.460945 0.289540 0.718019 0.038 Uiso 1 1 calc R U . . .
C6A C 0.4216(2) 0.30237(19) 0.64335(15) 0.0245(9) Uani 1 1 d . U . . .
C7A C 0.2393(3) 0.2378(2) 0.56778(17) 0.0296(10) Uani 1 1 d . U . . .
H7A H 0.194357 0.213913 0.570400 0.036 Uiso 1 1 calc R U . . .
C8A C 0.1930(3) 0.2438(2) 0.47842(18) 0.0361(11) Uani 1 1 d . U . . .
C9A C 0.2269(4) 0.2665(3) 0.4355(2) 0.0679(18) Uani 1 1 d . U . . .
H9A1 H 0.234586 0.312181 0.437983 0.102 Uiso 1 1 calc R U . . .
H9A2 H 0.191363 0.256401 0.404250 0.102 Uiso 1 1 calc R U . . .
H9A3 H 0.277155 0.245780 0.435964 0.102 Uiso 1 1 calc R U . . .
C10A C 0.1829(5) 0.1725(3) 0.4737(3) 0.085(2) Uani 1 1 d . U . . .
H10A H 0.148359 0.162442 0.442048 0.128 Uiso 1 1 calc R U . . .
H10B H 0.160103 0.156597 0.501335 0.128 Uiso 1 1 calc R U . . .
H10C H 0.233767 0.152718 0.474566 0.128 Uiso 1 1 calc R U . . .
C11A C 0.1158(4) 0.2742(4) 0.4801(3) 0.081(2) Uani 1 1 d . U . . .
H11A H 0.121517 0.320141 0.479757 0.121 Uiso 1 1 calc R U . . .
H11B H 0.098390 0.261449 0.510658 0.121 Uiso 1 1 calc R U . . .
H11C H 0.077335 0.260951 0.451111 0.121 Uiso 1 1 calc R U . . .
C12A C 0.4846(3) 0.34140(19) 0.63123(16) 0.0262(9) Uani 1 1 d . U . . .
H12A H 0.527831 0.352830 0.656237 0.031 Uiso 1 1 calc R U . . .
C13A C 0.5411(3) 0.4011(2) 0.57149(16) 0.0286(10) Uani 1 1 d . U . . .
C14A C 0.5080(4) 0.4674(3) 0.5672(2) 0.0591(16) Uani 1 1 d . U . . .
H14A H 0.458348 0.467688 0.543557 0.089 Uiso 1 1 calc R U . . .
H14B H 0.544741 0.495882 0.555451 0.089 Uiso 1 1 calc R U . . .
H14C H 0.499606 0.481463 0.599922 0.089 Uiso 1 1 calc R U . . .
C15A C 0.6164(3) 0.4008(3) 0.6084(2) 0.0625(17) Uani 1 1 d . U . . .
H15A H 0.607448 0.416833 0.640472 0.094 Uiso 1 1 calc R U . . .
H15B H 0.654249 0.427769 0.596275 0.094 Uiso 1 1 calc R U . . .
H15C H 0.636554 0.357723 0.612643 0.094 Uiso 1 1 calc R U . . .
C16A C 0.5540(3) 0.3793(3) 0.52090(19) 0.0492(14) Uani 1 1 d . U . . .
H16A H 0.570270 0.335098 0.522870 0.074 Uiso 1 1 calc R U . . .
H16B H 0.594685 0.405147 0.510635 0.074 Uiso 1 1 calc R U . . .
H16C H 0.505495 0.383735 0.496475 0.074 Uiso 1 1 calc R U . . .
C17A C 0.6253(2) 0.17853(18) 0.56510(14) 0.0205(8) Uani 1 1 d . U . . .
C18A C 0.6877(2) 0.21867(19) 0.56125(15) 0.0225(9) Uani 1 1 d . U . . .
C19A C 0.7359(3) 0.2404(2) 0.60431(16) 0.0276(10) Uani 1 1 d . U . . .
H19A H 0.778774 0.267003 0.601898 0.033 Uiso 1 1 calc R U . . .
C20A C 0.7217(3) 0.2234(2) 0.65093(16) 0.0312(10) Uani 1 1 d . U . . .
H20A H 0.754835 0.238452 0.680198 0.037 Uiso 1 1 calc R U . . .
C21A C 0.6590(3) 0.1845(2) 0.65481(16) 0.0278(10) Uani 1 1 d . U . . .
H21A H 0.648642 0.173934 0.686661 0.033 Uiso 1 1 calc R U . . .
C22A C 0.6112(2) 0.16107(19) 0.61175(15) 0.0221(9) Uani 1 1 d . U . . .
C23A C 0.6951(2) 0.23579(19) 0.51077(14) 0.0211(9) Uani 1 1 d . U . . .
H23A H 0.737229 0.261120 0.504972 0.025 Uiso 1 1 calc R U . . .
C24A C 0.6473(2) 0.22967(19) 0.42141(15) 0.0248(9) Uani 1 1 d . U . . .
C25A C 0.7081(3) 0.2782(2) 0.41529(17) 0.0377(11) Uani 1 1 d . U . . .
H25A H 0.696771 0.317909 0.430767 0.057 Uiso 1 1 calc R U . . .
H25B H 0.707305 0.285148 0.379773 0.057 Uiso 1 1 calc R U . . .
H25C H 0.759706 0.263070 0.431374 0.057 Uiso 1 1 calc R U . . .
C26A C 0.6665(3) 0.1668(2) 0.39866(17) 0.0391(12) Uani 1 1 d . U . . .
H26A H 0.718369 0.152689 0.415121 0.059 Uiso 1 1 calc R U . . .
H26B H 0.665584 0.172398 0.362992 0.059 Uiso 1 1 calc R U . . .
H26C H 0.627763 0.135095 0.403353 0.059 Uiso 1 1 calc R U . . .
C27A C 0.5670(3) 0.2525(3) 0.39638(18) 0.0427(12) Uani 1 1 d . U . . .
H27A H 0.527923 0.220941 0.400630 0.064 Uiso 1 1 calc R U . . .
H27B H 0.565997 0.259054 0.360796 0.064 Uiso 1 1 calc R U . . .
H27C H 0.555302 0.292309 0.411569 0.064 Uiso 1 1 calc R U . . .
C28A C 0.5440(2) 0.12089(19) 0.61150(15) 0.0224(9) Uani 1 1 d . U . . .
H28A H 0.531228 0.106928 0.641953 0.027 Uiso 1 1 calc R U . . .
C29A C 0.4281(2) 0.06835(19) 0.56845(15) 0.0236(9) Uani 1 1 d . U . . .
C30A C 0.4439(3) 0.00776(19) 0.59852(17) 0.0297(10) Uani 1 1 d . U . . .
H30A H 0.481359 -0.018043 0.584968 0.045 Uiso 1 1 calc R U . . .
H30B H 0.395110 -0.015694 0.596582 0.045 Uiso 1 1 calc R U . . .
H30C H 0.465222 0.018044 0.633364 0.045 Uiso 1 1 calc R U . . .
C31A C 0.3710(3) 0.1106(2) 0.58931(18) 0.0331(11) Uani 1 1 d . U . . .
H31A H 0.391830 0.119749 0.624437 0.050 Uiso 1 1 calc R U . . .
H31B H 0.320770 0.089106 0.586374 0.050 Uiso 1 1 calc R U . . .
H31C H 0.363831 0.150152 0.570474 0.050 Uiso 1 1 calc R U . . .
C32A C 0.3945(3) 0.0526(2) 0.51429(17) 0.0332(10) Uani 1 1 d . U . . .
H32A H 0.382790 0.091717 0.495298 0.050 Uiso 1 1 calc R U . . .
H32B H 0.346623 0.028070 0.512500 0.050 Uiso 1 1 calc R U . . .
H32C H 0.432524 0.027996 0.500241 0.050 Uiso 1 1 calc R U . . .
C33A C 0.5979(2) 0.4096(2) 0.74399(15) 0.0248(9) Uani 1 1 d . U . . .
C34A C 0.5615(3) 0.4576(2) 0.73667(16) 0.0286(10) Uani 1 1 d . U . . .
C35A C 0.5153(2) 0.5141(2) 0.72960(15) 0.0255(9) Uani 1 1 d . U . . .
C36A C 0.5360(3) 0.5670(2) 0.76024(17) 0.0316(10) Uani 1 1 d . U . . .
H36A H 0.581520 0.565960 0.785463 0.038 Uiso 1 1 calc R U . . .
C37A C 0.4899(3) 0.6204(2) 0.75359(19) 0.0407(12) Uani 1 1 d . U . . .
H37A H 0.504534 0.655907 0.774379 0.049 Uiso 1 1 calc R U . . .
C38A C 0.4234(3) 0.6232(3) 0.7175(2) 0.0456(13) Uani 1 1 d . U . . .
H38A H 0.392239 0.660205 0.713344 0.055 Uiso 1 1 calc R U . . .
C39A C 0.4028(3) 0.5719(3) 0.6876(2) 0.0501(14) Uani 1 1 d . U . . .
H39A H 0.356931 0.573485 0.662615 0.060 Uiso 1 1 calc R U . . .
C40A C 0.4476(3) 0.5176(2) 0.69310(18) 0.0392(12) Uani 1 1 d . U . . .
H40A H 0.432305 0.482479 0.671942 0.047 Uiso 1 1 calc R U . . .
C41A C 0.7212(2) 0.2515(2) 0.77567(15) 0.0250(9) Uani 1 1 d . U . . .
C42A C 0.7589(3) 0.2046(2) 0.78532(16) 0.0279(10) Uani 1 1 d . U . . .
C43A C 0.8016(3) 0.1465(2) 0.79569(16) 0.0287(10) Uani 1 1 d . U . . .
C44A C 0.8607(3) 0.1402(2) 0.83718(18) 0.0382(11) Uani 1 1 d . U . . .
H44A H 0.873343 0.174973 0.859107 0.046 Uiso 1 1 calc R U . . .
C45A C 0.9014(3) 0.0846(3) 0.8472(2) 0.0502(14) Uani 1 1 d . U . . .
H45A H 0.941891 0.081314 0.875686 0.060 Uiso 1 1 calc R U . . .
C46A C 0.8833(3) 0.0338(3) 0.8159(2) 0.0501(14) Uani 1 1 d . U . . .
H46A H 0.910813 -0.004683 0.823146 0.060 Uiso 1 1 calc R U . . .
C47A C 0.8255(3) 0.0385(2) 0.7742(2) 0.0462(13) Uani 1 1 d . U . . .
H47A H 0.813328 0.003415 0.752634 0.055 Uiso 1 1 calc R U . . .
C48A C 0.7854(3) 0.0943(2) 0.76389(19) 0.0397(12) Uani 1 1 d . U . . .
H48A H 0.746117 0.097483 0.734788 0.048 Uiso 1 1 calc R U . . .
Au1B Au 0.11184(2) 0.39926(2) 0.80315(2) 0.02073(4) Uani 1 1 d . U . . .
Au2B Au 0.03228(2) 0.72890(2) 0.93370(2) 0.02890(4) Uani 1 1 d . U . . .
Sb1B Sb 0.20123(2) 0.30890(2) 0.78264(2) 0.02150(6) Uani 1 1 d . U . . .
Sb2B Sb 0.00908(2) 0.48166(2) 0.81865(2) 0.02210(6) Uani 1 1 d . U . . .
N1B N 0.30569(19) 0.37956(15) 0.78066(12) 0.0219(7) Uani 1 1 d . U . . .
N2B N 0.0870(2) 0.25894(16) 0.73648(13) 0.0249(8) Uani 1 1 d . U . . .
N3B N 0.0836(2) 0.49781(16) 0.90031(12) 0.0234(8) Uani 1 1 d . U . . .
N4B N -0.09089(19) 0.42038(16) 0.76687(12) 0.0228(7) Uani 1 1 d . U . . .
C1B C 0.1910(2) 0.33824(18) 0.70894(14) 0.0194(8) Uani 1 1 d . U . . .
C2B C 0.2459(2) 0.37910(18) 0.69564(15) 0.0216(9) Uani 1 1 d . U . . .
C3B C 0.2393(2) 0.39844(19) 0.64668(15) 0.0255(9) Uani 1 1 d . U . . .
H3B H 0.277669 0.425405 0.637620 0.031 Uiso 1 1 calc R U . . .
C4B C 0.1770(3) 0.3786(2) 0.61081(16) 0.0288(10) Uani 1 1 d . U . . .
H4B H 0.172108 0.392964 0.577456 0.035 Uiso 1 1 calc R U . . .
C5B C 0.1215(3) 0.3377(2) 0.62356(16) 0.0289(10) Uani 1 1 d . U . . .
H5B H 0.078765 0.324333 0.598909 0.035 Uiso 1 1 calc R U . . .
C6B C 0.1287(2) 0.31648(19) 0.67257(15) 0.0241(9) Uani 1 1 d . U . . .
C7B C 0.3072(2) 0.39917(19) 0.73621(15) 0.0243(9) Uani 1 1 d . U . . .
H7B H 0.347558 0.426247 0.730123 0.029 Uiso 1 1 calc R U . . .
C8B C 0.3660(2) 0.4016(2) 0.82370(15) 0.0252(9) Uani 1 1 d . U . . .
C9B C 0.3486(3) 0.3708(2) 0.87090(16) 0.0352(11) Uani 1 1 d . U . . .
H9B1 H 0.295796 0.381937 0.874907 0.053 Uiso 1 1 calc R U . . .
H9B2 H 0.386182 0.385643 0.899824 0.053 Uiso 1 1 calc R U . . .
H9B3 H 0.352739 0.324912 0.868207 0.053 Uiso 1 1 calc R U . . .
C10B C 0.3601(3) 0.4732(2) 0.82710(18) 0.0374(11) Uani 1 1 d . U . . .
H10D H 0.377612 0.492534 0.798598 0.056 Uiso 1 1 calc R U . . .
H10E H 0.393064 0.487868 0.858055 0.056 Uiso 1 1 calc R U . . .
H10F H 0.305929 0.485170 0.826844 0.056 Uiso 1 1 calc R U . . .
C11B C 0.4466(3) 0.3807(2) 0.81589(18) 0.0370(11) Uani 1 1 d . U . . .
H11D H 0.447403 0.334798 0.812418 0.055 Uiso 1 1 calc R U . . .
H11E H 0.485953 0.393565 0.844590 0.055 Uiso 1 1 calc R U . . .
H11F H 0.457899 0.400393 0.785646 0.055 Uiso 1 1 calc R U . . .
C12B C 0.0760(2) 0.27336(19) 0.69040(16) 0.0258(9) Uani 1 1 d . U . . .
H12B H 0.033284 0.255838 0.667827 0.031 Uiso 1 1 calc R U . . .
C13B C 0.0356(3) 0.2150(2) 0.75799(18) 0.0331(11) Uani 1 1 d . U . . .
C14B C 0.0051(4) 0.2516(3) 0.7983(2) 0.0564(15) Uani 1 1 d . U . . .
H14D H 0.049111 0.267523 0.822774 0.085 Uiso 1 1 calc R U . . .
H14E H -0.026714 0.223740 0.814826 0.085 Uiso 1 1 calc R U . . .
H14F H -0.026664 0.287041 0.783080 0.085 Uiso 1 1 calc R U . . .
C15B C 0.0880(4) 0.1626(3) 0.7838(3) 0.0735(19) Uani 1 1 d . U . . .
H15D H 0.109953 0.138919 0.758980 0.110 Uiso 1 1 calc R U . . .
H15E H 0.057457 0.134237 0.800813 0.110 Uiso 1 1 calc R U . . .
H15F H 0.130377 0.181126 0.808202 0.110 Uiso 1 1 calc R U . . .
C16B C -0.0293(4) 0.1883(3) 0.7204(2) 0.074(2) Uani 1 1 d . U . . .
H16D H -0.066141 0.221853 0.707578 0.112 Uiso 1 1 calc R U . . .
H16E H -0.056242 0.155695 0.736104 0.112 Uiso 1 1 calc R U . . .
H16F H -0.008297 0.169754 0.692954 0.112 Uiso 1 1 calc R U . . .
C17B C -0.0363(2) 0.41963(19) 0.86543(15) 0.0233(9) Uani 1 1 d . U . . .
C18B C -0.0047(2) 0.4204(2) 0.91677(16) 0.0263(9) Uani 1 1 d . U . . .
C19B C -0.0330(3) 0.3782(2) 0.94772(17) 0.0349(11) Uani 1 1 d . U . . .
H19B H -0.011708 0.377865 0.982362 0.042 Uiso 1 1 calc R U . . .
C20B C -0.0920(3) 0.3365(2) 0.92861(17) 0.0359(11) Uani 1 1 d . U . . .
H20B H -0.110746 0.307535 0.950014 0.043 Uiso 1 1 calc R U . . .
C21B C -0.1239(3) 0.3372(2) 0.87760(17) 0.0315(10) Uani 1 1 d . U . . .
H21B H -0.164896 0.309015 0.864535 0.038 Uiso 1 1 calc R U . . .
C22B C -0.0959(2) 0.3791(2) 0.84592(15) 0.0251(9) Uani 1 1 d . U . . .
C23B C 0.0585(3) 0.4641(2) 0.93268(16) 0.0293(10) Uani 1 1 d . U . . .
H23B H 0.081220 0.467840 0.966973 0.035 Uiso 1 1 calc R U . . .
C24B C 0.1534(2) 0.5397(2) 0.91431(16) 0.0274(10) Uani 1 1 d . U . . .
C25B C 0.1533(3) 0.5755(3) 0.96215(19) 0.0491(14) Uani 1 1 d . U . . .
H25D H 0.104428 0.598873 0.959459 0.074 Uiso 1 1 calc R U . . .
H25E H 0.197208 0.604994 0.967984 0.074 Uiso 1 1 calc R U . . .
H25F H 0.158379 0.545752 0.989989 0.074 Uiso 1 1 calc R U . . .
C26B C 0.1519(3) 0.5862(3) 0.87252(19) 0.0487(14) Uani 1 1 d . U . . .
H26D H 0.153502 0.563502 0.841542 0.073 Uiso 1 1 calc R U . . .
H26E H 0.197167 0.614154 0.880387 0.073 Uiso 1 1 calc R U . . .
H26F H 0.104051 0.611277 0.868460 0.073 Uiso 1 1 calc R U . . .
C27B C 0.2239(3) 0.4977(3) 0.9191(3) 0.0598(16) Uani 1 1 d . U . . .
H27D H 0.225748 0.469466 0.947627 0.090 Uiso 1 1 calc R U . . .
H27E H 0.271069 0.523616 0.924034 0.090 Uiso 1 1 calc R U . . .
H27F H 0.220683 0.472651 0.888645 0.090 Uiso 1 1 calc R U . . .
C28B C -0.1248(2) 0.3828(2) 0.79269(15) 0.0248(9) Uani 1 1 d . U . . .
H28B H -0.167889 0.357952 0.777285 0.030 Uiso 1 1 calc R U . . .
C29B C -0.1158(3) 0.4259(2) 0.71163(16) 0.0289(10) Uani 1 1 d . U . . .
C30B C -0.1110(4) 0.4968(3) 0.6988(2) 0.0438(19) Uani 0.767(9) 1 d . U P A 1
H30D H -0.147057 0.520768 0.715050 0.066 Uiso 0.767(9) 1 calc R U P A 1
H30E H -0.125042 0.502514 0.662666 0.066 Uiso 0.767(9) 1 calc R U P A 1
H30F H -0.057749 0.511991 0.710630 0.066 Uiso 0.767(9) 1 calc R U P A 1
C31B C -0.0564(4) 0.3916(4) 0.6878(2) 0.048(2) Uani 0.767(9) 1 d . U P A 1
H31D H -0.004248 0.407869 0.701360 0.071 Uiso 0.767(9) 1 calc R U P A 1
H31E H -0.068234 0.398153 0.651735 0.071 Uiso 0.767(9) 1 calc R U P A 1
H31F H -0.058244 0.346445 0.695047 0.071 Uiso 0.767(9) 1 calc R U P A 1
C32B C -0.1975(4) 0.4041(4) 0.6917(2) 0.046(2) Uani 0.767(9) 1 d . U P A 1
H32D H -0.202313 0.359448 0.699672 0.069 Uiso 0.767(9) 1 calc R U P A 1
H32E H -0.209505 0.409860 0.655543 0.069 Uiso 0.767(9) 1 calc R U P A 1
H32F H -0.234097 0.428804 0.707042 0.069 Uiso 0.767(9) 1 calc R U P A 1
C30C C -0.1755(18) 0.4741(14) 0.7037(11) 0.073(9) Uani 0.233(9) 1 d . U P A 2
H30G H -0.220234 0.460132 0.717678 0.110 Uiso 0.233(9) 1 calc R U P A 2
H30H H -0.192123 0.481587 0.667853 0.110 Uiso 0.233(9) 1 calc R U P A 2
H30I H -0.154643 0.513178 0.720023 0.110 Uiso 0.233(9) 1 calc R U P A 2
C31C C -0.0472(14) 0.4342(14) 0.6903(9) 0.048(7) Uani 0.233(9) 1 d . U P A 2
H31G H -0.061140 0.430481 0.653994 0.073 Uiso 0.233(9) 1 calc R U P A 2
H31H H -0.008758 0.401829 0.703324 0.073 Uiso 0.233(9) 1 calc R U P A 2
H31I H -0.024926 0.475995 0.699103 0.073 Uiso 0.233(9) 1 calc R U P A 2
C32C C -0.1574(14) 0.3623(11) 0.6903(8) 0.043(6) Uani 0.233(9) 1 d . U P A 2
H32G H -0.204957 0.356356 0.703806 0.065 Uiso 0.233(9) 1 calc R U P A 2
H32H H -0.122083 0.326747 0.700170 0.065 Uiso 0.233(9) 1 calc R U P A 2
H32I H -0.170704 0.364609 0.653931 0.065 Uiso 0.233(9) 1 calc R U P A 2
C33B C 0.1016(3) 0.8008(2) 0.95683(17) 0.0324(10) Uani 1 1 d . U . . .
C34B C 0.1399(3) 0.8466(2) 0.97177(17) 0.0331(11) Uani 1 1 d . U . . .
C35B C 0.1839(3) 0.9004(2) 0.99340(17) 0.0305(10) Uani 1 1 d . U . . .
C36B C 0.1888(3) 0.9135(2) 1.04372(18) 0.0383(11) Uani 1 1 d . U . . .
H36B H 0.162377 0.887088 1.063099 0.046 Uiso 1 1 calc R U . . .
C37B C 0.2310(3) 0.9638(2) 1.0660(2) 0.0438(13) Uani 1 1 d . U . . .
H37B H 0.234045 0.971468 1.100548 0.053 Uiso 1 1 calc R U . . .
C38B C 0.2690(3) 1.0031(2) 1.03853(19) 0.0425(12) Uani 1 1 d . U . . .
H38B H 0.298781 1.037521 1.054118 0.051 Uiso 1 1 calc R U . . .
C39B C 0.2636(3) 0.9924(3) 0.9881(2) 0.0482(13) Uani 1 1 d . U . . .
H39B H 0.289032 1.019791 0.968897 0.058 Uiso 1 1 calc R U . . .
C40B C 0.2210(3) 0.9415(2) 0.96574(19) 0.0425(12) Uani 1 1 d . U . . .
H40B H 0.217051 0.934637 0.931034 0.051 Uiso 1 1 calc R U . . .
C41B C -0.0440(3) 0.6605(2) 0.91037(17) 0.0316(10) Uani 1 1 d . U . . .
C42B C -0.0923(3) 0.6213(2) 0.89509(17) 0.0321(10) Uani 1 1 d . U . . .
C43B C -0.1500(2) 0.5734(2) 0.87866(16) 0.0273(10) Uani 1 1 d . U . . .
C44B C -0.1907(3) 0.5704(2) 0.82972(18) 0.0370(11) Uani 1 1 d . U . . .
H44B H -0.180926 0.601108 0.806392 0.044 Uiso 1 1 calc R U . . .
C45B C -0.2449(3) 0.5240(2) 0.81445(18) 0.0382(11) Uani 1 1 d . U . . .
H45B H -0.271962 0.522840 0.780887 0.046 Uiso 1 1 calc R U . . .
C46B C -0.2600(3) 0.4790(2) 0.84777(17) 0.0348(11) Uani 1 1 d . U . . .
H46B H -0.296976 0.446679 0.837207 0.042 Uiso 1 1 calc R U . . .
C47B C -0.2209(3) 0.4814(2) 0.89671(18) 0.0376(11) Uani 1 1 d . U . . .
H47B H -0.231500 0.450988 0.920002 0.045 Uiso 1 1 calc R U . . .
C48B C -0.1662(3) 0.5281(2) 0.91173(18) 0.0339(11) Uani 1 1 d . U . . .
H48B H -0.139297 0.529123 0.945329 0.041 Uiso 1 1 calc R U . . .
O1S O 0.6513(3) 0.5976(2) 0.59470(17) 0.0714(12) Uani 1 1 d . U . . .
C1S C 0.7040(5) 0.5808(4) 0.6376(3) 0.099(3) Uani 1 1 d . U . . .
H1S1 H 0.757349 0.593360 0.634346 0.119 Uiso 1 1 calc R U . . .
H1S2 H 0.703260 0.534638 0.642331 0.119 Uiso 1 1 calc R U . . .
C2S C 0.6819(4) 0.6130(4) 0.6808(3) 0.083(2) Uani 1 1 d . U . . .
H2S1 H 0.727965 0.632732 0.701959 0.100 Uiso 1 1 calc R U . . .
H2S2 H 0.658290 0.582967 0.701322 0.100 Uiso 1 1 calc R U . . .
C3S C 0.6235(4) 0.6625(3) 0.6584(2) 0.0643(17) Uani 1 1 d . U . . .
H3S1 H 0.581488 0.667080 0.677767 0.077 Uiso 1 1 calc R U . . .
H3S2 H 0.648893 0.703843 0.656332 0.077 Uiso 1 1 calc R U . . .
C4S C 0.5934(3) 0.6363(3) 0.6081(2) 0.0525(14) Uani 1 1 d . U . . .
H4S1 H 0.545613 0.611542 0.608494 0.063 Uiso 1 1 calc R U . . .
H4S2 H 0.580449 0.670967 0.583741 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A Sb1A 2.5918(3) . ?
Au1A Sb2A 2.5972(3) . ?
Sb1A C1A 2.094(4) . ?
Sb1A N1A 2.379(4) . ?
Sb1A N2A 2.420(3) . ?
Sb2A C17A 2.095(4) . ?
Sb2A N3A 2.374(3) . ?
Sb2A N4A 2.417(3) . ?
Au2A C33A 1.997(4) . ?
Au2A C41A 1.999(4) . ?
N1A C7A 1.286(6) . ?
N1A C8A 1.497(6) . ?
N2A C12A 1.283(5) . ?
N2A C13A 1.494(5) . ?
N3A C23A 1.284(5) . ?
N3A C24A 1.490(5) . ?
N4A C28A 1.276(5) . ?
N4A C29A 1.501(5) . ?
C1A C6A 1.394(6) . ?
C1A C2A 1.396(6) . ?
C2A C3A 1.402(6) . ?
C2A C7A 1.460(6) . ?
C3A C4A 1.389(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.397(6) . ?
C5A H5A 0.9500 . ?
C6A C12A 1.466(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.494(7) . ?
C8A C11A 1.505(8) . ?
C8A C10A 1.527(8) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9500 . ?
C13A C15A 1.499(7) . ?
C13A C16A 1.516(6) . ?
C13A C14A 1.519(7) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C22A 1.394(5) . ?
C17A C18A 1.405(6) . ?
C18A C19A 1.391(6) . ?
C18A C23A 1.457(6) . ?
C19A C20A 1.393(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.393(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.400(6) . ?
C21A H21A 0.9500 . ?
C22A C28A 1.452(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.514(6) . ?
C24A C27A 1.520(6) . ?
C24A C26A 1.538(6) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9500 . ?
C29A C32A 1.523(6) . ?
C29A C30A 1.524(6) . ?
C29A C31A 1.532(6) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.198(6) . ?
C34A C35A 1.440(6) . ?
C35A C40A 1.398(6) . ?
C35A C36A 1.406(6) . ?
C36A C37A 1.383(7) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.379(7) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.369(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.387(7) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.196(6) . ?
C42A C43A 1.442(6) . ?
C43A C44A 1.389(7) . ?
C43A C48A 1.404(6) . ?
C44A C45A 1.381(7) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.375(8) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.377(8) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.378(7) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
Au1B Sb2B 2.6001(3) . ?
Au1B Sb1B 2.6027(3) . ?
Au2B C33B 1.977(5) . ?
Au2B C41B 1.993(5) . ?
Sb1B C1B 2.085(4) . ?
Sb1B N1B 2.373(3) . ?
Sb1B N2B 2.399(3) . ?
Sb2B C17B 2.094(4) . ?
Sb2B N3B 2.388(3) . ?
Sb2B N4B 2.412(3) . ?
N1B C7B 1.290(5) . ?
N1B C8B 1.499(5) . ?
N2B C12B 1.276(5) . ?
N2B C13B 1.493(5) . ?
N3B C23B 1.279(5) . ?
N3B C24B 1.499(5) . ?
N4B C28B 1.284(5) . ?
N4B C29B 1.496(5) . ?
C1B C2B 1.393(5) . ?
C1B C6B 1.407(6) . ?
C2B C3B 1.385(6) . ?
C2B C7B 1.452(6) . ?
C3B C4B 1.386(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.396(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.397(6) . ?
C5B H5B 0.9500 . ?
C6B C12B 1.448(6) . ?
C7B H7B 0.9500 . ?
C8B C10B 1.528(6) . ?
C8B C9B 1.529(6) . ?
C8B C11B 1.531(6) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12B 0.9500 . ?
C13B C16B 1.491(7) . ?
C13B C14B 1.525(7) . ?
C13B C15B 1.526(8) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C22B 1.379(6) . ?
C17B C18B 1.408(6) . ?
C18B C19B 1.387(6) . ?
C18B C23B 1.446(6) . ?
C19B C20B 1.384(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.401(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.394(6) . ?
C21B H21B 0.9500 . ?
C22B C28B 1.450(6) . ?
C23B H23B 0.9500 . ?
C24B C27B 1.507(7) . ?
C24B C26B 1.508(6) . ?
C24B C25B 1.514(6) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28B 0.9500 . ?
C29B C31C 1.44(2) . ?
C29B C30C 1.45(3) . ?
C29B C32B 1.503(7) . ?
C29B C31B 1.514(8) . ?
C29B C30B 1.552(8) . ?
C29B C32C 1.59(2) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33B C34B 1.208(6) . ?
C34B C35B 1.441(6) . ?
C35B C36B 1.391(6) . ?
C35B C40B 1.393(7) . ?
C36B C37B 1.374(7) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.375(7) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.383(7) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.387(7) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.202(6) . ?
C42B C43B 1.444(6) . ?
C43B C48B 1.386(6) . ?
C43B C44B 1.393(6) . ?
C44B C45B 1.377(7) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.379(7) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.384(6) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.385(6) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
O1S C1S 1.393(9) . ?
O1S C4S 1.407(7) . ?
C1S C2S 1.480(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.512(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.483(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb1A Au1A Sb2A 168.470(11) . . ?
C1A Sb1A N1A 73.55(15) . . ?
C1A Sb1A N2A 72.87(14) . . ?
N1A Sb1A N2A 146.23(12) . . ?
C1A Sb1A Au1A 95.96(11) . . ?
N1A Sb1A Au1A 94.51(8) . . ?
N2A Sb1A Au1A 85.50(8) . . ?
C17A Sb2A N3A 73.49(13) . . ?
C17A Sb2A N4A 72.73(13) . . ?
N3A Sb2A N4A 146.02(11) . . ?
C17A Sb2A Au1A 92.16(10) . . ?
N3A Sb2A Au1A 95.82(8) . . ?
N4A Sb2A Au1A 81.99(8) . . ?
C33A Au2A C41A 178.70(17) . . ?
C7A N1A C8A 121.3(4) . . ?
C7A N1A Sb1A 112.3(3) . . ?
C8A N1A Sb1A 126.3(3) . . ?
C12A N2A C13A 121.2(4) . . ?
C12A N2A Sb1A 112.1(3) . . ?
C13A N2A Sb1A 126.6(3) . . ?
C23A N3A C24A 122.4(3) . . ?
C23A N3A Sb2A 112.8(3) . . ?
C24A N3A Sb2A 124.6(2) . . ?
C28A N4A C29A 120.7(3) . . ?
C28A N4A Sb2A 111.8(3) . . ?
C29A N4A Sb2A 127.2(2) . . ?
C6A C1A C2A 120.2(4) . . ?
C6A C1A Sb1A 120.4(3) . . ?
C2A C1A Sb1A 119.4(3) . . ?
C1A C2A C3A 119.4(4) . . ?
C1A C2A C7A 115.8(4) . . ?
C3A C2A C7A 124.7(4) . . ?
C4A C3A C2A 120.1(4) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C5A C4A C3A 120.5(4) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.7(4) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A C5A 120.1(4) . . ?
C1A C6A C12A 116.0(4) . . ?
C5A C6A C12A 123.8(4) . . ?
N1A C7A C2A 118.7(4) . . ?
N1A C7A H7A 120.7 . . ?
C2A C7A H7A 120.7 . . ?
C9A C8A N1A 108.0(4) . . ?
C9A C8A C11A 112.3(5) . . ?
N1A C8A C11A 109.8(4) . . ?
C9A C8A C10A 108.0(5) . . ?
N1A C8A C10A 108.8(4) . . ?
C11A C8A C10A 109.8(5) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A C6A 118.5(4) . . ?
N2A C12A H12A 120.7 . . ?
C6A C12A H12A 120.7 . . ?
N2A C13A C15A 113.5(4) . . ?
N2A C13A C16A 107.7(4) . . ?
C15A C13A C16A 110.5(4) . . ?
N2A C13A C14A 106.5(4) . . ?
C15A C13A C14A 109.1(5) . . ?
C16A C13A C14A 109.4(4) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C22A C17A C18A 120.3(4) . . ?
C22A C17A Sb2A 120.3(3) . . ?
C18A C17A Sb2A 119.4(3) . . ?
C19A C18A C17A 119.6(4) . . ?
C19A C18A C23A 124.8(4) . . ?
C17A C18A C23A 115.6(4) . . ?
C18A C19A C20A 120.3(4) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C19A C20A C21A 120.2(4) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A C22A 120.0(4) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A C21A 119.6(4) . . ?
C17A C22A C28A 115.8(4) . . ?
C21A C22A C28A 124.5(4) . . ?
N3A C23A C18A 118.6(4) . . ?
N3A C23A H23A 120.7 . . ?
C18A C23A H23A 120.7 . . ?
N3A C24A C25A 113.8(3) . . ?
N3A C24A C27A 107.0(3) . . ?
C25A C24A C27A 110.0(4) . . ?
N3A C24A C26A 106.1(3) . . ?
C25A C24A C26A 109.5(4) . . ?
C27A C24A C26A 110.4(4) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N4A C28A C22A 119.4(4) . . ?
N4A C28A H28A 120.3 . . ?
C22A C28A H28A 120.3 . . ?
N4A C29A C32A 108.1(3) . . ?
N4A C29A C30A 110.5(3) . . ?
C32A C29A C30A 109.7(4) . . ?
N4A C29A C31A 108.1(3) . . ?
C32A C29A C31A 109.4(4) . . ?
C30A C29A C31A 111.0(3) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A Au2A 177.7(4) . . ?
C33A C34A C35A 177.0(5) . . ?
C40A C35A C36A 118.1(4) . . ?
C40A C35A C34A 121.1(4) . . ?
C36A C35A C34A 120.7(4) . . ?
C37A C36A C35A 119.9(4) . . ?
C37A C36A H36A 120.1 . . ?
C35A C36A H36A 120.1 . . ?
C38A C37A C36A 121.4(5) . . ?
C38A C37A H37A 119.3 . . ?
C36A C37A H37A 119.3 . . ?
C39A C38A C37A 118.9(5) . . ?
C39A C38A H38A 120.5 . . ?
C37A C38A H38A 120.5 . . ?
C38A C39A C40A 121.2(5) . . ?
C38A C39A H39A 119.4 . . ?
C40A C39A H39A 119.4 . . ?
C39A C40A C35A 120.4(5) . . ?
C39A C40A H40A 119.8 . . ?
C35A C40A H40A 119.8 . . ?
C42A C41A Au2A 179.5(4) . . ?
C41A C42A C43A 177.5(5) . . ?
C44A C43A C48A 117.6(4) . . ?
C44A C43A C42A 121.3(4) . . ?
C48A C43A C42A 121.1(4) . . ?
C45A C44A C43A 121.3(5) . . ?
C45A C44A H44A 119.3 . . ?
C43A C44A H44A 119.3 . . ?
C46A C45A C44A 119.9(5) . . ?
C46A C45A H45A 120.1 . . ?
C44A C45A H45A 120.1 . . ?
C45A C46A C47A 120.3(5) . . ?
C45A C46A H46A 119.8 . . ?
C47A C46A H46A 119.8 . . ?
C46A C47A C48A 119.8(5) . . ?
C46A C47A H47A 120.1 . . ?
C48A C47A H47A 120.1 . . ?
C47A C48A C43A 121.0(5) . . ?
C47A C48A H48A 119.5 . . ?
C43A C48A H48A 119.5 . . ?
Sb2B Au1B Sb1B 173.395(11) . . ?
C33B Au2B C41B 175.96(18) . . ?
C1B Sb1B N1B 73.38(13) . . ?
C1B Sb1B N2B 73.34(13) . . ?
N1B Sb1B N2B 146.69(11) . . ?
C1B Sb1B Au1B 92.49(10) . . ?
N1B Sb1B Au1B 92.03(8) . . ?
N2B Sb1B Au1B 88.00(8) . . ?
C17B Sb2B N3B 73.85(14) . . ?
C17B Sb2B N4B 72.72(14) . . ?
N3B Sb2B N4B 146.43(12) . . ?
C17B Sb2B Au1B 91.73(11) . . ?
N3B Sb2B Au1B 88.71(8) . . ?
N4B Sb2B Au1B 89.29(8) . . ?
C7B N1B C8B 120.2(3) . . ?
C7B N1B Sb1B 112.3(3) . . ?
C8B N1B Sb1B 127.6(2) . . ?
C12B N2B C13B 123.4(4) . . ?
C12B N2B Sb1B 111.6(3) . . ?
C13B N2B Sb1B 125.0(3) . . ?
C23B N3B C24B 121.6(4) . . ?
C23B N3B Sb2B 111.6(3) . . ?
C24B N3B Sb2B 126.7(3) . . ?
C28B N4B C29B 121.9(4) . . ?
C28B N4B Sb2B 111.8(3) . . ?
C29B N4B Sb2B 126.2(3) . . ?
C2B C1B C6B 120.0(4) . . ?
C2B C1B Sb1B 120.1(3) . . ?
C6B C1B Sb1B 119.9(3) . . ?
C3B C2B C1B 120.1(4) . . ?
C3B C2B C7B 124.5(4) . . ?
C1B C2B C7B 115.4(4) . . ?
C2B C3B C4B 120.3(4) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B C5B 120.2(4) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B C6B 120.0(4) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 119.3(4) . . ?
C5B C6B C12B 125.5(4) . . ?
C1B C6B C12B 115.3(4) . . ?
N1B C7B C2B 118.8(4) . . ?
N1B C7B H7B 120.6 . . ?
C2B C7B H7B 120.6 . . ?
N1B C8B C10B 108.3(3) . . ?
N1B C8B C9B 107.8(3) . . ?
C10B C8B C9B 110.4(4) . . ?
N1B C8B C11B 109.2(3) . . ?
C10B C8B C11B 111.8(4) . . ?
C9B C8B C11B 109.2(4) . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B C6B 119.9(4) . . ?
N2B C12B H12B 120.1 . . ?
C6B C12B H12B 120.1 . . ?
C16B C13B N2B 113.8(4) . . ?
C16B C13B C14B 111.5(5) . . ?
N2B C13B C14B 106.6(4) . . ?
C16B C13B C15B 110.7(5) . . ?
N2B C13B C15B 106.5(4) . . ?
C14B C13B C15B 107.4(5) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C22B C17B C18B 121.2(4) . . ?
C22B C17B Sb2B 120.2(3) . . ?
C18B C17B Sb2B 118.6(3) . . ?
C19B C18B C17B 118.9(4) . . ?
C19B C18B C23B 124.9(4) . . ?
C17B C18B C23B 116.1(4) . . ?
C20B C19B C18B 120.6(4) . . ?
C20B C19B H19B 119.7 . . ?
C18B C19B H19B 119.7 . . ?
C19B C20B C21B 119.8(4) . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C22B C21B C20B 120.3(4) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C17B C22B C21B 119.1(4) . . ?
C17B C22B C28B 116.7(4) . . ?
C21B C22B C28B 124.2(4) . . ?
N3B C23B C18B 119.6(4) . . ?
N3B C23B H23B 120.2 . . ?
C18B C23B H23B 120.2 . . ?
N3B C24B C27B 106.5(4) . . ?
N3B C24B C26B 107.4(3) . . ?
C27B C24B C26B 110.5(4) . . ?
N3B C24B C25B 112.6(4) . . ?
C27B C24B C25B 110.9(4) . . ?
C26B C24B C25B 108.8(4) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N4B C28B C22B 118.4(4) . . ?
N4B C28B H28B 120.8 . . ?
C22B C28B H28B 120.8 . . ?
C31C C29B C30C 119.0(17) . . ?
C31C C29B N4B 108.2(10) . . ?
C30C C29B N4B 105.8(12) . . ?
N4B C29B C32B 114.6(4) . . ?
N4B C29B C31B 107.7(4) . . ?
C32B C29B C31B 112.3(5) . . ?
N4B C29B C30B 106.7(4) . . ?
C32B C29B C30B 107.8(5) . . ?
C31B C29B C30B 107.4(5) . . ?
C31C C29B C32C 108.3(14) . . ?
C30C C29B C32C 106.1(16) . . ?
N4B C29B C32C 109.2(9) . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C29B C30C H30G 109.5 . . ?
C29B C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C29B C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C29B C31C H31G 109.5 . . ?
C29B C31C H31H 109.5 . . ?
H31G C31C H31H 109.5 . . ?
C29B C31C H31I 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C29B C32C H32G 109.5 . . ?
C29B C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C29B C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C34B C33B Au2B 175.8(4) . . ?
C33B C34B C35B 175.4(5) . . ?
C36B C35B C40B 117.7(4) . . ?
C36B C35B C34B 119.5(4) . . ?
C40B C35B C34B 122.8(4) . . ?
C37B C36B C35B 121.4(5) . . ?
C37B C36B H36B 119.3 . . ?
C35B C36B H36B 119.3 . . ?
C36B C37B C38B 120.3(5) . . ?
C36B C37B H37B 119.9 . . ?
C38B C37B H37B 119.9 . . ?
C37B C38B C39B 119.7(5) . . ?
C37B C38B H38B 120.1 . . ?
C39B C38B H38B 120.1 . . ?
C38B C39B C40B 119.9(5) . . ?
C38B C39B H39B 120.1 . . ?
C40B C39B H39B 120.1 . . ?
C39B C40B C35B 121.0(5) . . ?
C39B C40B H40B 119.5 . . ?
C35B C40B H40B 119.5 . . ?
C42B C41B Au2B 176.9(4) . . ?
C41B C42B C43B 177.8(5) . . ?
C48B C43B C44B 117.7(4) . . ?
C48B C43B C42B 120.2(4) . . ?
C44B C43B C42B 122.1(4) . . ?
C45B C44B C43B 121.4(5) . . ?
C45B C44B H44B 119.3 . . ?
C43B C44B H44B 119.3 . . ?
C44B C45B C46B 120.2(5) . . ?
C44B C45B H45B 119.9 . . ?
C46B C45B H45B 119.9 . . ?
C45B C46B C47B 119.5(5) . . ?
C45B C46B H46B 120.3 . . ?
C47B C46B H46B 120.3 . . ?
C46B C47B C48B 120.0(5) . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B C43B 121.2(4) . . ?
C47B C48B H48B 119.4 . . ?
C43B C48B H48B 119.4 . . ?
C1S O1S C4S 108.8(5) . . ?
O1S C1S C2S 108.9(7) . . ?
O1S C1S H1S1 109.9 . . ?
C2S C1S H1S1 109.9 . . ?
O1S C1S H1S2 109.9 . . ?
C2S C1S H1S2 109.9 . . ?
H1S1 C1S H1S2 108.3 . . ?
C1S C2S C3S 104.7(6) . . ?
C1S C2S H2S1 110.8 . . ?
C3S C2S H2S1 110.8 . . ?
C1S C2S H2S2 110.8 . . ?
C3S C2S H2S2 110.8 . . ?
H2S1 C2S H2S2 108.9 . . ?
C4S C3S C2S 102.1(5) . . ?
C4S C3S H3S1 111.3 . . ?
C2S C3S H3S1 111.3 . . ?
C4S C3S H3S2 111.3 . . ?
C2S C3S H3S2 111.3 . . ?
H3S1 C3S H3S2 109.2 . . ?
O1S C4S C3S 108.3(5) . . ?
O1S C4S H4S1 110.0 . . ?
C3S C4S H4S1 110.0 . . ?
O1S C4S H4S2 110.0 . . ?
C3S C4S H4S2 110.0 . . ?
H4S1 C4S H4S2 108.4 . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.119


_smtbx_masks_special_details     
;
A solvent mask was calculated and 82 electrons were found in a volume of 506Å^3 in 2 voids. This is consistent with the presence of 0.5[C4H8O] per formula unit which account for 80.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 231.3 41.0 '1/2 THF'
2 0.000 0.500 0.500 231.3 41.0 '1/2 THF'


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1553196'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT331_5                   
;
PROBLEM: Small Average Phenyl   C-C Dist. ...  
RESPONSE: Squeezed disordered benzene solvent.
;
_vrf_PLAT990_5                   
;
PROBLEM: Deprecated RES file style based SQUEEZE job ...  
RESPONSE: Squeezed disordered benzene solvent.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C43 H59 As Au N4), 2(B F4), C6 H6'
_chemical_formula_sum            'C92 H124 As2 Au2 B2 F8 N8'
_chemical_formula_weight         2059.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3370(10)
_cell_length_b                   17.4601(15)
_cell_length_c                   19.7050(17)
_cell_angle_alpha                86.893(7)
_cell_angle_beta                 83.441(6)
_cell_angle_gamma                85.496(8)
_cell_volume                     4539.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    94430
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    4.016
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.079
0 0 -1 0.172
1 1 0 0.175
0 0 1 0.125
-1 0 1 0.150
0 1 -1 0.130
0 -1 0 0.112
0 1 1 0.107
0 1 0 0.088


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            94388
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20373
_reflns_number_gt                15639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+48.5898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20373
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     994
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002

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
Au2 Au 0.36411(2) 0.28469(2) 0.58274(2) 0.01837(7) Uani 1 1 d . U . . .
Au1 Au 0.88882(2) 0.21502(2) 0.08826(2) 0.01684(7) Uani 1 1 d . U . . .
As1 As 0.99562(5) 0.29685(4) 0.01194(3) 0.01998(13) Uani 1 1 d . U . . .
As2 As 0.49454(5) 0.20064(4) 0.52185(4) 0.02373(15) Uani 1 1 d . U . . .
C17 C 0.7994(5) 0.1485(4) 0.1536(3) 0.0209(12) Uani 1 1 d . U . . .
C117 C 0.2521(5) 0.3527(4) 0.6334(3) 0.0208(12) Uani 1 1 d . U . . .
C133 C 0.3144(6) 0.2831(4) 0.7871(4) 0.0300(14) Uani 1 1 d . U . . .
N1 N 0.8693(4) 0.3333(3) -0.0554(3) 0.0202(10) Uani 1 1 d . U . . .
N2 N 1.0955(4) 0.3113(3) 0.0896(3) 0.0205(10) Uani 1 1 d . U . . .
N5 N 0.4051(4) 0.1941(3) 0.4332(3) 0.0236(11) Uani 1 1 d . U . . .
C32 C 0.6573(5) 0.1419(4) 0.0838(3) 0.0204(12) Uani 1 1 d . U . . .
N8 N 0.2437(4) 0.3697(3) 0.7000(3) 0.0204(10) Uani 1 1 d . U . . .
C20 C 0.9059(5) 0.1292(4) 0.2486(3) 0.0226(12) Uani 1 1 d . U . . .
N4 N 0.7068(4) 0.1264(3) 0.1453(3) 0.0203(10) Uani 1 1 d . U . . .
C125 C 0.1561(5) 0.4425(4) 0.4960(3) 0.0246(13) Uani 1 1 d . U . . .
N6 N 0.5589(4) 0.1570(4) 0.6161(3) 0.0304(12) Uani 1 1 d D U . . .
C1 C 0.9464(5) 0.3942(4) 0.0446(3) 0.0198(11) Uani 1 1 d . U . . .
C18 C 0.7337(5) 0.0836(4) 0.2482(3) 0.0233(13) Uani 1 1 d . U . . .
H18 H 0.7276 0.0599 0.2918 0.028 Uiso 1 1 d R U . . .
N7 N 0.1661(4) 0.3846(3) 0.6110(3) 0.0200(10) Uani 1 1 d . U . . .
C102 C 0.3734(5) 0.0801(4) 0.4944(3) 0.0243(13) Uani 1 1 d . U . . .
C101 C 0.4329(5) 0.1054(4) 0.5403(3) 0.0217(12) Uani 1 1 d . U . . .
C112 C 0.5271(5) 0.0908(4) 0.6362(4) 0.0291(14) Uani 1 1 d . U . . .
H112 H 0.5477 0.0648 0.6753 0.035 Uiso 1 1 d R U . . .
C129 C 0.2005(6) 0.5142(4) 0.5158(4) 0.0281(14) Uani 1 1 d . U . . .
H129 H 0.1827 0.5192 0.5651 0.034 Uiso 1 1 d R U . . .
C25 C 0.9799(5) 0.0681(4) 0.2452(3) 0.0244(12) Uani 1 1 d . U . . .
C12 C 1.0765(5) 0.3759(4) 0.1180(3) 0.0247(13) Uani 1 1 d . U . . .
H12 H 1.1147 0.3911 0.1509 0.030 Uiso 1 1 d R U . . .
C107 C 0.3628(5) 0.1313(4) 0.4345(3) 0.0257(13) Uani 1 1 d . U . . .
H107 H 0.3267 0.1190 0.3995 0.031 Uiso 1 1 d R U . . .
C19 C 0.6657(5) 0.0872(4) 0.2031(3) 0.0243(13) Uani 1 1 d . U . . .
H19 H 0.6028 0.0669 0.2095 0.029 Uiso 1 1 d R U . . .
C6 C 0.9919(5) 0.4245(4) 0.0953(3) 0.0230(12) Uani 1 1 d . U . . .
C119 C 0.1537(5) 0.4126(4) 0.7185(3) 0.0288(14) Uani 1 1 d . U . . .
H119 H 0.1315 0.4313 0.7613 0.035 Uiso 1 1 d R U . . .
C120 C 0.1415(5) 0.3793(4) 0.5426(3) 0.0207(12) Uani 1 1 d . U . . .
C137 C 0.3951(6) 0.4011(4) 0.7470(4) 0.0298(14) Uani 1 1 d . U . . .
C13 C 1.1839(5) 0.2571(4) 0.1032(3) 0.0250(13) Uani 1 1 d . U . . .
C10 C 0.7363(6) 0.3157(4) -0.1305(4) 0.0333(16) Uani 1 1 d . U . . .
H10A H 0.6885 0.3083 -0.0909 0.040 Uiso 1 1 d R U . . .
H10B H 0.7206 0.2851 -0.1665 0.040 Uiso 1 1 d R U . . .
H10C H 0.7325 0.3690 -0.1455 0.040 Uiso 1 1 d R U . . .
C37 C 0.6612(5) 0.0827(4) 0.0383(3) 0.0243(12) Uani 1 1 d . U . . .
N3 N 0.8157(4) 0.1222(3) 0.2177(3) 0.0206(10) Uani 1 1 d . U . . .
C38 C 0.6014(5) 0.2768(4) 0.1232(3) 0.0243(13) Uani 1 1 d . U . . .
H38 H 0.6353 0.2565 0.1627 0.029 Uiso 1 1 d R U . . .
C7 C 0.8317(5) 0.4014(4) -0.0417(3) 0.0239(13) Uani 1 1 d . U . . .
H7 H 0.7828 0.4265 -0.0667 0.029 Uiso 1 1 d R U . . .
C132 C 0.3197(5) 0.3504(4) 0.7455(3) 0.0250(13) Uani 1 1 d . U . . .
C138 C 0.2362(6) 0.2249(4) 0.7806(4) 0.0319(15) Uani 1 1 d . U . . .
H138 H 0.1843 0.2500 0.7538 0.038 Uiso 1 1 d R U . . .
C9 C 0.8499(6) 0.2061(4) -0.0912(4) 0.0341(16) Uani 1 1 d . U . . .
H9A H 0.9133 0.1923 -0.0734 0.041 Uiso 1 1 d R U . . .
H9B H 0.8451 0.1763 -0.1301 0.041 Uiso 1 1 d R U . . .
H9C H 0.7953 0.1959 -0.0566 0.041 Uiso 1 1 d R U . . .
C8 C 0.8423(5) 0.2916(4) -0.1125(3) 0.0255(13) Uani 1 1 d . U . . .
C2 C 0.8675(5) 0.4371(4) 0.0141(3) 0.0224(12) Uani 1 1 d . U . . .
C5 C 0.9600(6) 0.4978(4) 0.1182(4) 0.0290(14) Uani 1 1 d . U . . .
H5 H 0.9916 0.5183 0.1521 0.035 Uiso 1 1 d R U . . .
C42 C 0.8163(8) -0.0029(6) 0.0124(6) 0.062(3) Uani 1 1 d . U . . .
H42A H 0.8091 0.0008 -0.0356 0.075 Uiso 1 1 d R U . . .
H42B H 0.8493 -0.0520 0.0238 0.075 Uiso 1 1 d R U . . .
H42C H 0.8561 0.0373 0.0233 0.075 Uiso 1 1 d R U . . .
C141 C 0.4012(6) 0.4730(4) 0.7001(4) 0.0363(16) Uani 1 1 d . U . . .
H141 H 0.3392 0.4793 0.6775 0.044 Uiso 1 1 d R U . . .
C24 C 1.0693(5) 0.0779(5) 0.2725(4) 0.0317(15) Uani 1 1 d . U . . .
H24 H 1.1200 0.0381 0.2709 0.038 Uiso 1 1 d R U . . .
C14 C 1.1495(6) 0.1762(4) 0.1070(4) 0.0357(17) Uani 1 1 d . U . . .
H14A H 1.0899 0.1728 0.1390 0.043 Uiso 1 1 d R U . . .
H14B H 1.2024 0.1407 0.1213 0.043 Uiso 1 1 d R U . . .
H14C H 1.1346 0.1638 0.0625 0.043 Uiso 1 1 d R U . . .
C39 C 0.6567(5) 0.3462(4) 0.0921(4) 0.0300(15) Uani 1 1 d . U . . .
H39A H 0.7265 0.3303 0.0791 0.036 Uiso 1 1 d R U . . .
H39B H 0.6521 0.3854 0.1248 0.036 Uiso 1 1 d R U . . .
H39C H 0.6261 0.3660 0.0523 0.036 Uiso 1 1 d R U . . .
C123 C 0.0974(6) 0.3675(5) 0.4116(4) 0.0356(16) Uani 1 1 d . U . . .
H123 H 0.0843 0.3628 0.3667 0.043 Uiso 1 1 d R U . . .
C103 C 0.3320(6) 0.0097(4) 0.5069(4) 0.0311(15) Uani 1 1 d . U . . .
H103 H 0.2895 -0.0070 0.4773 0.037 Uiso 1 1 d R U . . .
C108 C 0.4071(5) 0.2512(4) 0.3735(3) 0.0265(13) Uani 1 1 d . U . . .
C118 C 0.1051(5) 0.4216(4) 0.6627(3) 0.0258(13) Uani 1 1 d . U . . .
H118 H 0.0422 0.4477 0.6592 0.031 Uiso 1 1 d R U . . .
C40 C 0.4906(5) 0.3006(4) 0.1481(4) 0.0325(16) Uani 1 1 d . U . . .
H40A H 0.4569 0.3236 0.1107 0.039 Uiso 1 1 d R U . . .
H40B H 0.4882 0.3369 0.1832 0.039 Uiso 1 1 d R U . . .
H40C H 0.4575 0.2558 0.1662 0.039 Uiso 1 1 d R U . . .
C121 C 0.1039(5) 0.3116(4) 0.5258(3) 0.0231(12) Uani 1 1 d . U . . .
C106 C 0.4570(5) 0.0601(4) 0.5967(4) 0.0274(13) Uani 1 1 d . U . . .
C41 C 0.7124(6) 0.0045(4) 0.0523(4) 0.0286(14) Uani 1 1 d . U . . .
H41 H 0.7210 -0.0012 0.1010 0.034 Uiso 1 1 d R U . . .
C27 C 0.8703(7) 0.3359(5) 0.2463(5) 0.049(2) Uani 1 1 d . U . . .
H27A H 0.9336 0.3486 0.2598 0.059 Uiso 1 1 d R U . . .
H27B H 0.8201 0.3776 0.2555 0.059 Uiso 1 1 d R U . . .
H27C H 0.8783 0.3270 0.1982 0.059 Uiso 1 1 d R U . . .
C11 C 0.9203(6) 0.3079(5) -0.1743(4) 0.0367(17) Uani 1 1 d . U . . .
H11A H 0.9115 0.3612 -0.1888 0.044 Uiso 1 1 d R U . . .
H11B H 0.9107 0.2764 -0.2111 0.044 Uiso 1 1 d R U . . .
H11C H 0.9874 0.2969 -0.1614 0.044 Uiso 1 1 d R U . . .
C124 C 0.1330(6) 0.4339(4) 0.4297(4) 0.0307(15) Uani 1 1 d . U . . .
H124 H 0.1409 0.4743 0.3973 0.037 Uiso 1 1 d R U . . .
C104 C 0.3537(6) -0.0353(4) 0.5648(4) 0.0343(15) Uani 1 1 d . U . . .
H104 H 0.3255 -0.0824 0.5737 0.041 Uiso 1 1 d R U . . .
C33 C 0.6076(4) 0.2146(4) 0.0733(3) 0.0204(12) Uani 1 1 d . U . . .
C15 C 1.2657(5) 0.2673(5) 0.0428(4) 0.0343(16) Uani 1 1 d . U . . .
H15A H 1.2390 0.2583 0.0010 0.041 Uiso 1 1 d R U . . .
H15B H 1.3223 0.2310 0.0488 0.041 Uiso 1 1 d R U . . .
H15C H 1.2874 0.3186 0.0410 0.041 Uiso 1 1 d R U . . .
C26 C 0.8354(6) 0.2623(4) 0.2869(4) 0.0309(15) Uani 1 1 d . U . . .
H26 H 0.7765 0.2467 0.2670 0.037 Uiso 1 1 d R U . . .
C16 C 1.2249(6) 0.2728(5) 0.1696(4) 0.0337(16) Uani 1 1 d . U . . .
H16A H 1.2552 0.3212 0.1646 0.040 Uiso 1 1 d R U . . .
H16B H 1.2750 0.2325 0.1798 0.040 Uiso 1 1 d R U . . .
H16C H 1.1708 0.2746 0.2061 0.040 Uiso 1 1 d R U . . .
C35 C 0.5673(6) 0.1708(4) -0.0335(4) 0.0320(15) Uani 1 1 d . U . . .
H35 H 0.5364 0.1807 -0.0734 0.038 Uiso 1 1 d R U . . .
C34 C 0.5634(5) 0.2268(4) 0.0124(3) 0.0263(13) Uani 1 1 d . U . . .
H34 H 0.5307 0.2744 0.0027 0.032 Uiso 1 1 d R U . . .
C122 C 0.0817(6) 0.3066(4) 0.4592(4) 0.0320(15) Uani 1 1 d . U . . .
H122 H 0.0563 0.2622 0.4461 0.038 Uiso 1 1 d R U . . .
C127 C 0.1416(8) 0.1710(5) 0.5551(5) 0.048(2) Uani 1 1 d . U . . .
127A H 0.1145 0.1547 0.5156 0.058 Uiso 1 1 d R U . . .
127B H 0.1344 0.1320 0.5912 0.058 Uiso 1 1 d R U . . .
127C H 0.2119 0.1793 0.5437 0.058 Uiso 1 1 d R U . . .
C131 C 0.1584(7) 0.5861(4) 0.4790(5) 0.0429(19) Uani 1 1 d . U . . .
131A H 0.1838 0.5865 0.4314 0.051 Uiso 1 1 d R U . . .
131B H 0.1789 0.6303 0.4992 0.051 Uiso 1 1 d R U . . .
131C H 0.0859 0.5872 0.4836 0.051 Uiso 1 1 d R U . . .
C43 C 0.6509(8) -0.0586(5) 0.0358(6) 0.064(3) Uani 1 1 d . U . . .
H43A H 0.5869 -0.0565 0.0637 0.077 Uiso 1 1 d R U . . .
H43B H 0.6872 -0.1073 0.0442 0.077 Uiso 1 1 d R U . . .
H43C H 0.6398 -0.0529 -0.0116 0.077 Uiso 1 1 d R U . . .
C105 C 0.4172(5) -0.0115(4) 0.6090(4) 0.0322(15) Uani 1 1 d . U . . .
H105 H 0.4326 -0.0427 0.6468 0.039 Uiso 1 1 d R U . . .
C3 C 0.8362(5) 0.5104(4) 0.0376(4) 0.0267(13) Uani 1 1 d . U . . .
H3 H 0.7850 0.5399 0.0179 0.032 Uiso 1 1 d R U . . .
C29 C 0.9664(6) -0.0057(4) 0.2108(4) 0.0288(14) Uani 1 1 d . U . . .
H29 H 0.8949 -0.0072 0.2044 0.035 Uiso 1 1 d R U . . .
C109 C 0.3958(7) 0.3310(4) 0.4018(4) 0.0345(16) Uani 1 1 d . U . . .
109A H 0.3348 0.3367 0.4325 0.041 Uiso 1 1 d R U . . .
109B H 0.3931 0.3686 0.3646 0.041 Uiso 1 1 d R U . . .
109C H 0.4529 0.3382 0.4258 0.041 Uiso 1 1 d R U . . .
C113 C 0.6360(5) 0.1927(4) 0.6495(4) 0.0428(17) Uani 1 1 d D U . . .
C36 C 0.6167(6) 0.0990(4) -0.0214(4) 0.0298(14) Uani 1 1 d . U . . .
H36 H 0.6197 0.0619 -0.0539 0.036 Uiso 1 1 d R U . . .
C134 C 0.3857(7) 0.2691(5) 0.8331(4) 0.0418(19) Uani 1 1 d . U . . .
H134 H 0.3820 0.2264 0.8635 0.050 Uiso 1 1 d R U . . .
C136 C 0.4671(7) 0.3823(5) 0.7912(5) 0.044(2) Uani 1 1 d . U . . .
H136 H 0.5201 0.4137 0.7916 0.053 Uiso 1 1 d R U . . .
C4 C 0.8814(5) 0.5393(4) 0.0902(4) 0.0295(14) Uani 1 1 d . U . . .
H4 H 0.8584 0.5872 0.1067 0.035 Uiso 1 1 d R U . . .
C140 C 0.1835(6) 0.2003(5) 0.8508(4) 0.043(2) Uani 1 1 d . U . . .
140A H 0.1296 0.1687 0.8450 0.052 Uiso 1 1 d R U . . .
140B H 0.1565 0.2451 0.8748 0.052 Uiso 1 1 d R U . . .
140C H 0.2319 0.1717 0.8766 0.052 Uiso 1 1 d R U . . .
C130 C 0.3165(7) 0.5067(5) 0.5019(6) 0.049(2) Uani 1 1 d . U . . .
130A H 0.3421 0.4588 0.5219 0.059 Uiso 1 1 d R U . . .
130B H 0.3436 0.5485 0.5218 0.059 Uiso 1 1 d R U . . .
130C H 0.3362 0.5083 0.4535 0.059 Uiso 1 1 d R U . . .
C142 C 0.4904(7) 0.4654(5) 0.6449(5) 0.048(2) Uani 1 1 d . U . . .
142A H 0.5517 0.4541 0.6659 0.057 Uiso 1 1 d R U . . .
142B H 0.4947 0.5127 0.6179 0.057 Uiso 1 1 d R U . . .
142C H 0.4811 0.4245 0.6161 0.057 Uiso 1 1 d R U . . .
C22 C 1.0087(6) 0.2031(5) 0.3065(4) 0.0351(16) Uani 1 1 d . U . . .
H22 H 1.0189 0.2481 0.3271 0.042 Uiso 1 1 d R U . . .
C21 C 0.9174(6) 0.1971(4) 0.2798(3) 0.0286(13) Uani 1 1 d . U . . .
C135 C 0.4620(7) 0.3177(6) 0.8351(5) 0.051(2) Uani 1 1 d . U . . .
H135 H 0.5103 0.3068 0.8655 0.061 Uiso 1 1 d R U . . .
C128 C -0.0283(7) 0.2366(6) 0.5940(6) 0.057(3) Uani 1 1 d . U . . .
128A H -0.0626 0.2850 0.6065 0.068 Uiso 1 1 d R U . . .
128B H -0.0395 0.1992 0.6311 0.068 Uiso 1 1 d R U . . .
128C H -0.0542 0.2196 0.5542 0.068 Uiso 1 1 d R U . . .
C126 C 0.0842(5) 0.2457(4) 0.5782(4) 0.0284(14) Uani 1 1 d . U . . .
H126 H 0.1096 0.2588 0.6205 0.034 Uiso 1 1 d R U . . .
C30 C 1.0280(7) -0.0066(5) 0.1410(4) 0.045(2) Uani 1 1 d . U . . .
H30A H 1.0070 0.0374 0.1133 0.054 Uiso 1 1 d R U . . .
H30B H 1.0172 -0.0527 0.1193 0.054 Uiso 1 1 d R U . . .
H30C H 1.0986 -0.0055 0.1461 0.054 Uiso 1 1 d R U . . .
C139 C 0.2857(7) 0.1562(5) 0.7421(5) 0.049(2) Uani 1 1 d . U . . .
139A H 0.3369 0.1307 0.7675 0.058 Uiso 1 1 d R U . . .
139B H 0.3160 0.1734 0.6979 0.058 Uiso 1 1 d R U . . .
139C H 0.2355 0.1211 0.7367 0.058 Uiso 1 1 d R U . . .
C31 C 0.9973(7) -0.0768(5) 0.2550(5) 0.047(2) Uani 1 1 d . U . . .
H31A H 1.0679 -0.0773 0.2608 0.056 Uiso 1 1 d R U . . .
H31B H 0.9852 -0.1223 0.2329 0.056 Uiso 1 1 d R U . . .
H31C H 0.9579 -0.0754 0.2989 0.056 Uiso 1 1 d R U . . .
C23 C 1.0838(6) 0.1445(5) 0.3024(4) 0.0374(16) Uani 1 1 d . U . . .
H23 H 1.1444 0.1501 0.3202 0.045 Uiso 1 1 d R U . . .
C28 C 0.8022(8) 0.2784(6) 0.3619(5) 0.056(2) Uani 1 1 d . U . . .
H28A H 0.7889 0.2307 0.3866 0.067 Uiso 1 1 d R U . . .
H28B H 0.7418 0.3123 0.3652 0.067 Uiso 1 1 d R U . . .
H28C H 0.8547 0.3018 0.3811 0.067 Uiso 1 1 d R U . . .
C110 C 0.3242(6) 0.2432(4) 0.3295(4) 0.0355(16) Uani 1 1 d . U . . .
110A H 0.3387 0.1974 0.3042 0.043 Uiso 1 1 d R U . . .
110B H 0.3194 0.2871 0.2983 0.043 Uiso 1 1 d R U . . .
110C H 0.2612 0.2398 0.3581 0.043 Uiso 1 1 d R U . . .
F1 F 0.4645(4) -0.0076(3) 0.2109(3) 0.0592(15) Uani 1 1 d . U . . .
F5 F 0.2250(6) 0.4965(3) 0.1763(3) 0.0674(17) Uani 1 1 d . U . . .
F2 F 0.3340(5) 0.0468(4) 0.2807(3) 0.0681(16) Uani 1 1 d . U . . .
F4 F 0.3082(5) 0.0129(4) 0.1776(4) 0.083(2) Uani 1 1 d . U . . .
F3 F 0.4018(6) 0.1131(4) 0.1865(4) 0.090(2) Uani 1 1 d . U . . .
C111 C 0.5113(6) 0.2365(5) 0.3329(4) 0.0378(17) Uani 1 1 d . U . . .
111A H 0.5632 0.2402 0.3622 0.045 Uiso 1 1 d R U . . .
111B H 0.5189 0.2741 0.2957 0.045 Uiso 1 1 d R U . . .
111C H 0.5169 0.1860 0.3152 0.045 Uiso 1 1 d R U . . .
B1 B 0.3778(7) 0.0415(5) 0.2126(5) 0.0391(18) Uani 1 1 d . U . . .
C46 C 0.5520(8) 0.5483(6) 0.0316(6) 0.058(2) Uani 1 1 d . U . . .
H46 H 0.5851 0.5823 0.0544 0.069 Uiso 1 1 d R U . . .
C45 C 0.4635(8) 0.5167(6) 0.0636(6) 0.059(2) Uani 1 1 d . U . . .
H45 H 0.4405 0.5283 0.1084 0.071 Uiso 1 1 d R U . . .
B2 B 0.2080(7) 0.4898(4) 0.2461(4) 0.061(2) Uani 1 1 d D U . . .
C143 C 0.4063(10) 0.5439(5) 0.7403(6) 0.062(3) Uani 1 1 d . U . . .
143A H 0.3584 0.5416 0.7805 0.075 Uiso 1 1 d R U . . .
143B H 0.3902 0.5893 0.7128 0.075 Uiso 1 1 d R U . . .
143C H 0.4732 0.5455 0.7535 0.075 Uiso 1 1 d R U . . .
C44 C 0.4134(10) 0.4704(7) 0.0321(6) 0.073(3) Uani 1 1 d . U . . .
H44 H 0.3540 0.4516 0.0537 0.088 Uiso 1 1 d R U . . .
F6 F 0.1085(7) 0.4678(8) 0.2613(6) 0.094(3) Uani 0.612(12) 1 d D U P A 1
F7 F 0.2715(9) 0.4335(6) 0.2740(6) 0.084(3) Uani 0.612(12) 1 d D U P A 1
F8 F 0.2118(13) 0.5573(4) 0.2795(5) 0.091(3) Uani 0.612(12) 1 d D U P A 1
F6A F 0.1118(9) 0.5164(12) 0.2693(10) 0.094(3) Uani 0.388(12) 1 d D U P A 2
F7A F 0.2772(13) 0.5351(9) 0.2664(9) 0.084(3) Uani 0.388(12) 1 d D U P A 2
F8A F 0.2256(17) 0.4149(5) 0.2665(9) 0.091(3) Uani 0.388(12) 1 d D U P A 2
C4S C 0.7325(13) 0.1649(13) 0.6082(11) 0.061(3) Uani 0.397(11) 1 d D U P B 1
H4S1 H 0.7425 0.1100 0.6144 0.092 Uiso 0.397(11) 1 calc R U P B 1
H4S2 H 0.7884 0.1884 0.6231 0.092 Uiso 0.397(11) 1 calc R U P B 1
H4S3 H 0.7282 0.1785 0.5607 0.092 Uiso 0.397(11) 1 calc R U P B 1
C5S C 0.6320(16) 0.1649(12) 0.7233(5) 0.065(3) Uani 0.397(11) 1 d D U P B 1
H5S1 H 0.6423 0.1098 0.7260 0.098 Uiso 0.397(11) 1 calc R U P B 1
H5S2 H 0.5670 0.1803 0.7467 0.098 Uiso 0.397(11) 1 calc R U P B 1
H5S3 H 0.6840 0.1867 0.7443 0.098 Uiso 0.397(11) 1 calc R U P B 1
C6S C 0.6172(18) 0.2791(6) 0.6426(12) 0.057(3) Uani 0.397(11) 1 d D U P B 1
H6S1 H 0.5542 0.2946 0.6687 0.085 Uiso 0.397(11) 1 calc R U P B 1
H6S2 H 0.6140 0.2946 0.5954 0.085 Uiso 0.397(11) 1 calc R U P B 1
H6S3 H 0.6712 0.3030 0.6595 0.085 Uiso 0.397(11) 1 calc R U P B 1
C4SA C 0.7272(9) 0.1351(7) 0.6545(9) 0.061(3) Uani 0.603(11) 1 d D U P B 2
H4S4 H 0.7066 0.0903 0.6813 0.092 Uiso 0.603(11) 1 calc R U P B 2
H4S5 H 0.7779 0.1581 0.6759 0.092 Uiso 0.603(11) 1 calc R U P B 2
H4S6 H 0.7547 0.1205 0.6095 0.092 Uiso 0.603(11) 1 calc R U P B 2
C5SA C 0.5869(12) 0.2127(10) 0.7201(6) 0.065(3) Uani 0.603(11) 1 d D U P B 2
H5S4 H 0.5679 0.1665 0.7454 0.098 Uiso 0.603(11) 1 calc R U P B 2
H5S5 H 0.5278 0.2469 0.7160 0.098 Uiso 0.603(11) 1 calc R U P B 2
H5S6 H 0.6340 0.2371 0.7437 0.098 Uiso 0.603(11) 1 calc R U P B 2
C6SA C 0.6675(12) 0.2641(7) 0.6082(7) 0.057(3) Uani 0.603(11) 1 d D U P B 2
H6S4 H 0.6994 0.2500 0.5640 0.085 Uiso 0.603(11) 1 calc R U P B 2
H6S5 H 0.7143 0.2892 0.6316 0.085 Uiso 0.603(11) 1 calc R U P B 2
H6S6 H 0.6089 0.2986 0.6029 0.085 Uiso 0.603(11) 1 calc R U P B 2


_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
Au2 C117 2.036(6) . ?
Au2 As2 2.4357(7) . ?
Au1 C17 2.032(6) . ?
Au1 As1 2.4349(7) . ?
As1 C1 1.892(6) . ?
As1 N2 2.177(5) . ?
As1 N1 2.292(5) . ?
As2 C101 1.912(6) . ?
As2 N6 2.207(6) . ?
As2 N5 2.237(6) . ?
C17 N4 1.353(8) . ?
C17 N3 1.355(8) . ?
C117 N7 1.345(8) . ?
C117 N8 1.353(8) . ?
C133 C134 1.386(11) . ?
C133 C132 1.398(10) . ?
C133 C138 1.532(10) . ?
N1 C7 1.283(8) . ?
N1 C8 1.467(9) . ?
N2 C12 1.282(9) . ?
N2 C13 1.492(8) . ?
N5 C107 1.270(9) . ?
N5 C108 1.500(8) . ?
C32 C37 1.399(10) . ?
C32 C33 1.402(9) . ?
C32 N4 1.449(8) . ?
N8 C119 1.386(8) . ?
N8 C132 1.438(9) . ?
C20 C21 1.392(10) . ?
C20 C25 1.394(10) . ?
C20 N3 1.426(8) . ?
N4 C19 1.376(8) . ?
C125 C124 1.394(10) . ?
C125 C120 1.407(9) . ?
C125 C129 1.515(10) . ?
N6 C112 1.291(9) . ?
N6 C113 1.477(10) . ?
C1 C6 1.376(9) . ?
C1 C2 1.414(9) . ?
C18 C19 1.337(9) . ?
C18 N3 1.390(8) . ?
C18 H18 0.9300 . ?
N7 C118 1.385(8) . ?
N7 C120 1.432(8) . ?
C102 C101 1.380(10) . ?
C102 C103 1.386(9) . ?
C102 C107 1.455(9) . ?
C101 C106 1.382(9) . ?
C112 C106 1.434(11) . ?
C112 H112 0.9300 . ?
C129 C131 1.517(10) . ?
C129 C130 1.536(11) . ?
C129 H129 0.9800 . ?
C25 C24 1.390(10) . ?
C25 C29 1.521(10) . ?
C12 C6 1.456(10) . ?
C12 H12 0.9300 . ?
C107 H107 0.9300 . ?
C19 H19 0.9298 . ?
C6 C5 1.399(9) . ?
C119 C118 1.335(10) . ?
C119 H119 0.9300 . ?
C120 C121 1.389(9) . ?
C137 C136 1.378(11) . ?
C137 C132 1.395(10) . ?
C137 C141 1.519(10) . ?
C13 C14 1.514(10) . ?
C13 C16 1.520(10) . ?
C13 C15 1.533(9) . ?
C10 C8 1.520(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9601 . ?
C37 C36 1.384(10) . ?
C37 C41 1.503(9) . ?
C38 C33 1.497(10) . ?
C38 C39 1.530(9) . ?
C38 C40 1.534(9) . ?
C38 H38 0.9801 . ?
C7 C2 1.438(10) . ?
C7 H7 0.9300 . ?
C138 C139 1.520(11) . ?
C138 C140 1.534(10) . ?
C138 H138 0.9800 . ?
C9 C8 1.527(9) . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9601 . ?
C8 C11 1.538(10) . ?
C2 C3 1.400(9) . ?
C5 C4 1.378(11) . ?
C5 H5 0.9300 . ?
C42 C41 1.512(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C141 C143 1.516(12) . ?
C141 C142 1.520(12) . ?
C141 H141 0.9799 . ?
C24 C23 1.368(11) . ?
C24 H24 0.9300 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9599 . ?
C39 H39C 0.9600 . ?
C123 C124 1.366(11) . ?
C123 C122 1.392(10) . ?
C123 H123 0.9300 . ?
C103 C104 1.395(11) . ?
C103 H103 0.9301 . ?
C108 C110 1.499(10) . ?
C108 C109 1.518(10) . ?
C108 C111 1.533(10) . ?
C118 H118 0.9300 . ?
C40 H40A 0.9599 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C121 C122 1.387(10) . ?
C121 C126 1.522(9) . ?
C106 C105 1.396(10) . ?
C41 C43 1.495(11) . ?
C41 H41 0.9801 . ?
C27 C26 1.551(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9602 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C124 H124 0.9300 . ?
C104 C105 1.383(12) . ?
C104 H104 0.9301 . ?
C33 C34 1.394(9) . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 C21 1.516(10) . ?
C26 C28 1.529(11) . ?
C26 H26 0.9800 . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9600 . ?
C35 C34 1.362(11) . ?
C35 C36 1.390(10) . ?
C35 H35 0.9300 . ?
C34 H34 0.9299 . ?
C122 H122 0.9299 . ?
C127 C126 1.523(11) . ?
C127 127A 0.9599 . ?
C127 127B 0.9600 . ?
C127 127C 0.9600 . ?
C131 131A 0.9601 . ?
C131 131B 0.9600 . ?
C131 131C 0.9601 . ?
C43 H43A 0.9601 . ?
C43 H43B 0.9602 . ?
C43 H43C 0.9599 . ?
C105 H105 0.9300 . ?
C3 C4 1.393(11) . ?
C3 H3 0.9300 . ?
C29 C30 1.521(10) . ?
C29 C31 1.533(10) . ?
C29 H29 0.9800 . ?
C109 109A 0.9601 . ?
C109 109B 0.9599 . ?
C109 109C 0.9601 . ?
C113 C6S 1.510(9) . ?
C113 C4S 1.504(9) . ?
C113 C5S 1.504(8) . ?
C113 C6SA 1.512(8) . ?
C113 C5SA 1.514(8) . ?
C113 C4SA 1.526(8) . ?
C36 H36 0.9299 . ?
C134 C135 1.381(12) . ?
C134 H134 0.9301 . ?
C136 C135 1.386(12) . ?
C136 H136 0.9300 . ?
C4 H4 0.9300 . ?
C140 140A 0.9599 . ?
C140 140B 0.9600 . ?
C140 140C 0.9600 . ?
C130 130A 0.9600 . ?
C130 130B 0.9599 . ?
C130 130C 0.9600 . ?
C142 142A 0.9600 . ?
C142 142B 0.9599 . ?
C142 142C 0.9600 . ?
C22 C23 1.375(12) . ?
C22 C21 1.393(10) . ?
C22 H22 0.9300 . ?
C135 H135 0.9300 . ?
C128 C126 1.516(11) . ?
C128 128A 0.9601 . ?
C128 128B 0.9600 . ?
C128 128C 0.9601 . ?
C126 H126 0.9799 . ?
C30 H30A 0.9599 . ?
C30 H30B 0.9602 . ?
C30 H30C 0.9600 . ?
C139 139A 0.9599 . ?
C139 139B 0.9601 . ?
C139 139C 0.9601 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9599 . ?
C23 H23 0.9299 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C110 110A 0.9600 . ?
C110 110B 0.9599 . ?
C110 110C 0.9600 . ?
F1 B1 1.383(10) . ?
F5 B2 1.369(10) . ?
F2 B1 1.406(12) . ?
F4 B1 1.357(12) . ?
F3 B1 1.372(11) . ?
C111 111A 0.9600 . ?
C111 111B 0.9600 . ?
C111 111C 0.9600 . ?
C46 C44 1.336(15) 2_665 ?
C46 C45 1.410(15) . ?
C46 H46 0.9300 . ?
C45 C44 1.310(16) . ?
C45 H45 0.9301 . ?
B2 F7 1.378(8) . ?
B2 F8A 1.358(8) . ?
B2 F8 1.388(8) . ?
B2 F6A 1.366(9) . ?
B2 F6 1.406(8) . ?
B2 F7A 1.367(8) . ?
C143 143A 0.9600 . ?
C143 143B 0.9600 . ?
C143 143C 0.9600 . ?
C44 C46 1.336(15) 2_665 ?
C44 H44 0.9299 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
C6S H6S1 0.9600 . ?
C6S H6S2 0.9600 . ?
C6S H6S3 0.9600 . ?
C4SA H4S4 0.9600 . ?
C4SA H4S5 0.9600 . ?
C4SA H4S6 0.9600 . ?
C5SA H5S4 0.9600 . ?
C5SA H5S5 0.9600 . ?
C5SA H5S6 0.9600 . ?
C6SA H6S4 0.9600 . ?
C6SA H6S5 0.9600 . ?
C6SA H6S6 0.9600 . ?

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
C117 Au2 As2 178.33(19) . . ?
C17 Au1 As1 178.72(18) . . ?
C1 As1 N2 78.3(2) . . ?
C1 As1 N1 77.3(2) . . ?
N2 As1 N1 155.5(2) . . ?
C1 As1 Au1 99.65(17) . . ?
N2 As1 Au1 92.71(13) . . ?
N1 As1 Au1 93.16(13) . . ?
C101 As2 N6 78.4(3) . . ?
C101 As2 N5 76.9(2) . . ?
N6 As2 N5 155.1(2) . . ?
C101 As2 Au2 98.75(17) . . ?
N6 As2 Au2 93.57(16) . . ?
N5 As2 Au2 92.85(14) . . ?
N4 C17 N3 104.6(5) . . ?
N4 C17 Au1 127.8(5) . . ?
N3 C17 Au1 127.4(5) . . ?
N7 C117 N8 104.3(5) . . ?
N7 C117 Au2 128.6(5) . . ?
N8 C117 Au2 126.8(5) . . ?
C134 C133 C132 117.3(7) . . ?
C134 C133 C138 120.8(7) . . ?
C132 C133 C138 121.9(6) . . ?
C7 N1 C8 122.9(6) . . ?
C7 N1 As1 110.1(5) . . ?
C8 N1 As1 126.5(4) . . ?
C12 N2 C13 122.8(6) . . ?
C12 N2 As1 112.3(5) . . ?
C13 N2 As1 124.5(4) . . ?
C107 N5 C108 123.0(6) . . ?
C107 N5 As2 112.2(5) . . ?
C108 N5 As2 124.2(4) . . ?
C37 C32 C33 123.6(6) . . ?
C37 C32 N4 117.7(6) . . ?
C33 C32 N4 118.7(6) . . ?
C117 N8 C119 111.1(5) . . ?
C117 N8 C132 125.2(5) . . ?
C119 N8 C132 123.6(5) . . ?
C21 C20 C25 122.6(6) . . ?
C21 C20 N3 118.8(6) . . ?
C25 C20 N3 118.6(6) . . ?
C17 N4 C19 111.1(5) . . ?
C17 N4 C32 124.4(5) . . ?
C19 N4 C32 124.5(5) . . ?
C124 C125 C120 116.6(6) . . ?
C124 C125 C129 121.8(6) . . ?
C120 C125 C129 121.5(6) . . ?
C112 N6 C113 122.5(6) . . ?
C112 N6 As2 110.9(5) . . ?
C113 N6 As2 126.3(4) . . ?
C6 C1 C2 120.5(6) . . ?
C6 C1 As1 119.4(5) . . ?
C2 C1 As1 120.0(5) . . ?
C19 C18 N3 106.9(5) . . ?
C19 C18 H18 126.7 . . ?
N3 C18 H18 126.4 . . ?
C117 N7 C118 111.2(5) . . ?
C117 N7 C120 123.7(5) . . ?
C118 N7 C120 125.2(5) . . ?
C101 C102 C103 119.6(7) . . ?
C101 C102 C107 114.7(6) . . ?
C103 C102 C107 125.7(7) . . ?
C102 C101 C106 121.4(6) . . ?
C102 C101 As2 119.9(5) . . ?
C106 C101 As2 118.4(5) . . ?
N6 C112 C106 117.0(6) . . ?
N6 C112 H112 121.2 . . ?
C106 C112 H112 121.8 . . ?
C125 C129 C131 112.0(6) . . ?
C125 C129 C130 110.6(6) . . ?
C131 C129 C130 110.1(7) . . ?
C125 C129 H129 107.7 . . ?
C131 C129 H129 108.4 . . ?
C130 C129 H129 107.9 . . ?
C24 C25 C20 117.4(7) . . ?
C24 C25 C29 120.4(6) . . ?
C20 C25 C29 122.1(6) . . ?
N2 C12 C6 115.9(6) . . ?
N2 C12 H12 122.2 . . ?
C6 C12 H12 121.9 . . ?
N5 C107 C102 116.1(7) . . ?
N5 C107 H107 122.0 . . ?
C102 C107 H107 121.9 . . ?
C18 C19 N4 107.0(6) . . ?
C18 C19 H19 126.5 . . ?
N4 C19 H19 126.6 . . ?
C1 C6 C5 120.6(7) . . ?
C1 C6 C12 114.1(6) . . ?
C5 C6 C12 125.3(7) . . ?
C118 C119 N8 106.5(6) . . ?
C118 C119 H119 126.8 . . ?
N8 C119 H119 126.7 . . ?
C121 C120 C125 123.4(6) . . ?
C121 C120 N7 117.8(5) . . ?
C125 C120 N7 118.8(6) . . ?
C136 C137 C132 117.4(7) . . ?
C136 C137 C141 120.5(7) . . ?
C132 C137 C141 122.0(7) . . ?
N2 C13 C14 107.8(5) . . ?
N2 C13 C16 112.0(6) . . ?
C14 C13 C16 109.7(6) . . ?
N2 C13 C15 107.1(5) . . ?
C14 C13 C15 110.3(6) . . ?
C16 C13 C15 109.9(6) . . ?
C8 C10 H10A 109.3 . . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C37 C32 117.2(6) . . ?
C36 C37 C41 120.6(6) . . ?
C32 C37 C41 122.2(6) . . ?
C17 N3 C18 110.4(5) . . ?
C17 N3 C20 125.2(5) . . ?
C18 N3 C20 124.2(5) . . ?
C33 C38 C39 111.0(6) . . ?
C33 C38 C40 110.5(6) . . ?
C39 C38 C40 111.0(6) . . ?
C33 C38 H38 108.0 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 108.5 . . ?
N1 C7 C2 117.4(6) . . ?
N1 C7 H7 121.3 . . ?
C2 C7 H7 121.2 . . ?
C137 C132 C133 122.8(7) . . ?
C137 C132 N8 117.9(6) . . ?
C133 C132 N8 119.3(6) . . ?
C139 C138 C140 111.7(7) . . ?
C139 C138 C133 110.2(6) . . ?
C140 C138 C133 111.3(7) . . ?
C139 C138 H138 107.9 . . ?
C140 C138 H138 107.6 . . ?
C133 C138 H138 108.1 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.0 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 C10 112.6(6) . . ?
N1 C8 C9 107.1(5) . . ?
C10 C8 C9 109.8(6) . . ?
N1 C8 C11 107.2(6) . . ?
C10 C8 C11 109.9(6) . . ?
C9 C8 C11 110.2(6) . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 C7 126.5(6) . . ?
C1 C2 C7 115.0(6) . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.2 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 110.2 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C143 C141 C137 111.2(7) . . ?
C143 C141 C142 110.5(8) . . ?
C137 C141 C142 111.6(7) . . ?
C143 C141 H141 107.9 . . ?
C137 C141 H141 107.6 . . ?
C142 C141 H141 107.8 . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.2 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.0 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.1 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C124 C123 C122 120.8(7) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.7 . . ?
C102 C103 C104 119.2(7) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.6 . . ?
N5 C108 C110 112.8(6) . . ?
N5 C108 C109 107.4(5) . . ?
C110 C108 C109 109.4(6) . . ?
N5 C108 C111 105.5(6) . . ?
C110 C108 C111 110.9(6) . . ?
C109 C108 C111 110.7(6) . . ?
C119 C118 N7 106.9(6) . . ?
C119 C118 H118 126.5 . . ?
N7 C118 H118 126.6 . . ?
C38 C40 H40A 109.9 . . ?
C38 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.1 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C120 C121 C122 117.4(6) . . ?
C120 C121 C126 122.2(6) . . ?
C122 C121 C126 120.3(6) . . ?
C101 C106 C105 119.3(7) . . ?
C101 C106 C112 115.3(6) . . ?
C105 C106 C112 125.3(7) . . ?
C43 C41 C37 111.9(6) . . ?
C43 C41 C42 110.2(8) . . ?
C37 C41 C42 110.3(6) . . ?
C43 C41 H41 107.9 . . ?
C37 C41 H41 108.5 . . ?
C42 C41 H41 107.9 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C11 H11A 109.0 . . ?
C8 C11 H11B 109.9 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C123 C124 C125 121.2(7) . . ?
C123 C124 H124 119.2 . . ?
C125 C124 H124 119.6 . . ?
C105 C104 C103 121.2(7) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.5 . . ?
C34 C33 C32 116.1(6) . . ?
C34 C33 C38 120.8(6) . . ?
C32 C33 C38 123.2(6) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.1 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.7 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C26 C28 111.4(7) . . ?
C21 C26 C27 111.0(6) . . ?
C28 C26 C27 111.0(7) . . ?
C21 C26 H26 108.0 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.5 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.8 . . ?
C35 C34 C33 121.8(7) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 119.3 . . ?
C121 C122 C123 120.5(7) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 119.5 . . ?
C126 C127 127A 109.2 . . ?
C126 C127 127B 109.7 . . ?
127A C127 127B 109.5 . . ?
C126 C127 127C 109.5 . . ?
127A C127 127C 109.5 . . ?
127B C127 127C 109.5 . . ?
C129 C131 131A 110.1 . . ?
C129 C131 131B 108.8 . . ?
131A C131 131B 109.5 . . ?
C129 C131 131C 109.5 . . ?
131A C131 131C 109.5 . . ?
131B C131 131C 109.5 . . ?
C41 C43 H43A 110.3 . . ?
C41 C43 H43B 109.1 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.0 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C104 C105 C106 119.2(7) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C30 C29 C25 109.7(6) . . ?
C30 C29 C31 110.4(7) . . ?
C25 C29 C31 111.3(6) . . ?
C30 C29 H29 108.3 . . ?
C25 C29 H29 108.6 . . ?
C31 C29 H29 108.3 . . ?
C108 C109 109A 109.9 . . ?
C108 C109 109B 109.1 . . ?
109A C109 109B 109.5 . . ?
C108 C109 109C 109.5 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
N6 C113 C6S 108.7(10) . . ?
N6 C113 C4S 102.0(11) . . ?
C6S C113 C4S 111.8(8) . . ?
N6 C113 C5S 109.9(7) . . ?
C6S C113 C5S 111.5(7) . . ?
C4S C113 C5S 112.4(7) . . ?
N6 C113 C6SA 109.5(8) . . ?
N6 C113 C5SA 106.4(8) . . ?
C6SA C113 C5SA 111.0(7) . . ?
N6 C113 C4SA 109.1(8) . . ?
C6SA C113 C4SA 110.2(7) . . ?
C5SA C113 C4SA 110.6(7) . . ?
C37 C36 C35 120.5(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 119.5 . . ?
C135 C134 C133 121.2(8) . . ?
C135 C134 H134 119.2 . . ?
C133 C134 H134 119.6 . . ?
C137 C136 C135 121.4(8) . . ?
C137 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.8 . . ?
C138 C140 140A 109.7 . . ?
C138 C140 140B 109.6 . . ?
140A C140 140B 109.5 . . ?
C138 C140 140C 109.1 . . ?
140A C140 140C 109.5 . . ?
140B C140 140C 109.5 . . ?
C129 C130 130A 109.6 . . ?
C129 C130 130B 109.2 . . ?
130A C130 130B 109.5 . . ?
C129 C130 130C 109.6 . . ?
130A C130 130C 109.5 . . ?
130B C130 130C 109.5 . . ?
C141 C142 142A 109.4 . . ?
C141 C142 142B 109.6 . . ?
142A C142 142B 109.5 . . ?
C141 C142 142C 109.3 . . ?
142A C142 142C 109.5 . . ?
142B C142 142C 109.5 . . ?
C23 C22 C21 121.5(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.0 . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 C26 119.9(7) . . ?
C20 C21 C26 123.1(7) . . ?
C134 C135 C136 119.7(8) . . ?
C134 C135 H135 120.2 . . ?
C136 C135 H135 120.1 . . ?
C126 C128 128A 109.6 . . ?
C126 C128 128B 109.4 . . ?
128A C128 128B 109.5 . . ?
C126 C128 128C 109.4 . . ?
128A C128 128C 109.5 . . ?
128B C128 128C 109.5 . . ?
C128 C126 C121 110.9(6) . . ?
C128 C126 C127 111.7(7) . . ?
C121 C126 C127 111.4(6) . . ?
C128 C126 H126 107.7 . . ?
C121 C126 H126 107.5 . . ?
C127 C126 H126 107.5 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.7 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C138 C139 139A 109.4 . . ?
C138 C139 139B 109.6 . . ?
139A C139 139B 109.5 . . ?
C138 C139 139C 109.5 . . ?
139A C139 139C 109.5 . . ?
139B C139 139C 109.4 . . ?
C29 C31 H31A 109.7 . . ?
C29 C31 H31B 109.3 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 119.9 . . ?
C26 C28 H28A 108.9 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 110.1 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C108 C110 110A 109.6 . . ?
C108 C110 110B 109.6 . . ?
110A C110 110B 109.5 . . ?
C108 C110 110C 109.3 . . ?
110A C110 110C 109.5 . . ?
110B C110 110C 109.5 . . ?
C108 C111 111A 109.6 . . ?
C108 C111 111B 109.2 . . ?
111A C111 111B 109.5 . . ?
C108 C111 111C 109.6 . . ?
111A C111 111C 109.5 . . ?
111B C111 111C 109.5 . . ?
F4 B1 F3 111.3(8) . . ?
F4 B1 F1 110.6(8) . . ?
F3 B1 F1 109.7(8) . . ?
F4 B1 F2 106.6(8) . . ?
F3 B1 F2 109.5(8) . . ?
F1 B1 F2 109.1(7) . . ?
C44 C46 C45 119.1(11) 2_665 . ?
C44 C46 H46 120.5 2_665 . ?
C45 C46 H46 120.4 . . ?
C44 C45 C46 121.8(11) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.2 . . ?
F7 B2 F8 108.7(7) . . ?
F7 B2 F5 112.8(8) . . ?
F8A B2 F5 108.8(10) . . ?
F8 B2 F5 115.1(7) . . ?
F8A B2 F6A 110.7(8) . . ?
F5 B2 F6A 111.5(11) . . ?
F7 B2 F6 107.7(7) . . ?
F8 B2 F6 106.1(7) . . ?
F5 B2 F6 106.0(8) . . ?
F8A B2 F7A 112.0(8) . . ?
F5 B2 F7A 102.8(10) . . ?
F6A B2 F7A 110.7(7) . . ?
C141 C143 143A 108.9 . . ?
C141 C143 143B 109.8 . . ?
143A C143 143B 109.5 . . ?
C141 C143 143C 109.7 . . ?
143A C143 143C 109.5 . . ?
143B C143 143C 109.5 . . ?
C45 C44 C46 119.1(12) . 2_665 ?
C45 C44 H44 120.2 . . ?
C46 C44 H44 120.7 2_665 . ?
C113 C4S H4S1 109.5 . . ?
C113 C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C113 C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C113 C5S H5S1 109.5 . . ?
C113 C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C113 C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C113 C6S H6S1 109.5 . . ?
C113 C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C113 C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C113 C4SA H4S4 109.5 . . ?
C113 C4SA H4S5 109.5 . . ?
H4S4 C4SA H4S5 109.5 . . ?
C113 C4SA H4S6 109.5 . . ?
H4S4 C4SA H4S6 109.5 . . ?
H4S5 C4SA H4S6 109.5 . . ?
C113 C5SA H5S4 109.5 . . ?
C113 C5SA H5S5 109.5 . . ?
H5S4 C5SA H5S5 109.5 . . ?
C113 C5SA H5S6 109.5 . . ?
H5S4 C5SA H5S6 109.5 . . ?
H5S5 C5SA H5S6 109.5 . . ?
C113 C6SA H6S4 109.5 . . ?
C113 C6SA H6S5 109.5 . . ?
H6S4 C6SA H6S5 109.5 . . ?
C113 C6SA H6S6 109.5 . . ?
H6S4 C6SA H6S6 109.5 . . ?
H6S5 C6SA H6S6 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 174 44 ' '
2 0.437 0.632 0.519 21 2 ' '
3 0.563 0.368 0.481 21 2 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         3.518
_refine_diff_density_min         -2.592
_refine_diff_density_rms         0.181

_shelxl_version_number           2013-4





