# 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_lucy2ay
_database_code_depnum_ccdc_archive 'CCDC 1818966'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'[Au2(Pyr-2-C6H3-tBu,2-C6H4-tBu)2(mu-S-adm)2],2{NH2-{B(C6F5)3}2]'
_chemical_formula_moiety         'C70 H86 N2 S2 Au2, 2(C36 H2 B2 N F30), 2O'
_chemical_formula_sum            'C142 H90 Au2 B4 F60 N4 O2 S2'
_chemical_formula_weight         3525.47

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'

_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                   15.0100(8)
_cell_length_b                   15.8427(8)
_cell_length_c                   16.5234(7)
_cell_angle_alpha                70.367(4)
_cell_angle_beta                 84.345(4)
_cell_angle_gamma                70.653(5)
_cell_volume                     3491.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5621
_cell_measurement_theta_min      3.1630
_cell_measurement_theta_max      21.2970

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            37382
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_full        22.500
_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             9083
_reflns_number_gt                6857
_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       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_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)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9083
_refine_ls_number_parameters     983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Au Au 0.42522(2) 0.56233(3) 0.40726(2) 0.04778(15) Uani 1 1 d . . . . .
S1 S 0.40501(16) 0.50366(16) 0.55447(15) 0.0479(6) Uani 1 1 d . . . . .
C1 C 0.3810(6) 0.3905(6) 0.5683(6) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.3574(8) 0.3496(7) 0.6571(7) 0.079(3) Uani 1 1 d . . . . .
H2A H 0.3038 0.3953 0.6730 0.095 Uiso 1 1 calc R U . . .
H2B H 0.4104 0.3355 0.6940 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3336(9) 0.2599(8) 0.6711(7) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.3170 0.2343 0.7312 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4163(8) 0.1887(7) 0.6474(9) 0.092(4) Uani 1 1 d . . . . .
H4A H 0.4695 0.1722 0.6848 0.110 Uiso 1 1 calc R U . . .
H4B H 0.4005 0.1318 0.6554 0.110 Uiso 1 1 calc R U . . .
C5 C 0.4425(9) 0.2262(8) 0.5578(10) 0.092(4) Uani 1 1 d . . . . .
H5 H 0.4978 0.1793 0.5440 0.111 Uiso 1 1 calc R U . . .
C6 C 0.4649(7) 0.3200(7) 0.5416(8) 0.081(4) Uani 1 1 d . . . . .
H6A H 0.5206 0.3074 0.5745 0.097 Uiso 1 1 calc R U . . .
H6B H 0.4775 0.3462 0.4811 0.097 Uiso 1 1 calc R U . . .
C7 C 0.2985(8) 0.4123(6) 0.5079(7) 0.078(4) Uani 1 1 d . . . . .
H7A H 0.3155 0.4380 0.4487 0.094 Uiso 1 1 calc R U . . .
H7B H 0.2432 0.4589 0.5206 0.094 Uiso 1 1 calc R U . . .
C8 C 0.2755(8) 0.3183(8) 0.5209(9) 0.088(4) Uani 1 1 d . . . . .
H8 H 0.2228 0.3312 0.4832 0.105 Uiso 1 1 calc R U . . .
C9 C 0.3627(10) 0.2498(9) 0.4989(9) 0.102(4) Uani 1 1 d . . . . .
H9A H 0.3497 0.1925 0.5031 0.123 Uiso 1 1 calc R U . . .
H9B H 0.3801 0.2772 0.4402 0.123 Uiso 1 1 calc R U . . .
C10 C 0.2495(7) 0.2845(9) 0.6114(10) 0.095(4) Uani 1 1 d . . . . .
H10A H 0.2306 0.2289 0.6216 0.114 Uiso 1 1 calc R U . . .
H10B H 0.1963 0.3330 0.6240 0.114 Uiso 1 1 calc R U . . .
N11 N 0.4301(5) 0.6156(5) 0.2722(4) 0.0437(19) Uani 1 1 d . . . . .
C12 C 0.3582(6) 0.6971(6) 0.2384(6) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.3600(7) 0.7502(7) 0.1549(7) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.3116 0.8066 0.1320 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4341(8) 0.7200(8) 0.1041(7) 0.075(3) Uani 1 1 d . . . . .
H14 H 0.4382 0.7575 0.0478 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5017(8) 0.6340(8) 0.1377(7) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.5505 0.6131 0.1027 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4995(7) 0.5768(7) 0.2226(6) 0.052(3) Uani 1 1 d . . . . .
C121 C 0.2790(7) 0.7157(6) 0.2983(6) 0.050(3) Uani 1 1 d . . . . .
C122 C 0.2872(6) 0.6502(6) 0.3830(6) 0.053(3) Uani 1 1 d . . . . .
C123 C 0.2150(6) 0.6610(6) 0.4390(6) 0.052(3) Uani 1 1 d . . . . .
H123 H 0.2231 0.6190 0.4949 0.062 Uiso 1 1 calc R U . . .
C124 C 0.1313(7) 0.7313(6) 0.4159(7) 0.053(3) Uani 1 1 d . . . . .
C125 C 0.1226(7) 0.7939(7) 0.3325(7) 0.068(3) Uani 1 1 d . . . . .
H125 H 0.0658 0.8423 0.3149 0.082 Uiso 1 1 calc R U . . .
C126 C 0.1956(7) 0.7866(7) 0.2748(7) 0.062(3) Uani 1 1 d . . . . .
H126 H 0.1878 0.8304 0.2198 0.075 Uiso 1 1 calc R U . . .
C127 C 0.0480(7) 0.7368(8) 0.4782(7) 0.063(3) Uani 1 1 d . . . . .
C128 C 0.0119(8) 0.6550(9) 0.4860(9) 0.113(5) Uani 1 1 d . . . . .
H12A H -0.0097 0.6617 0.4306 0.170 Uiso 1 1 calc R U . . .
H12B H 0.0620 0.5963 0.5065 0.170 Uiso 1 1 calc R U . . .
H12C H -0.0394 0.6556 0.5256 0.170 Uiso 1 1 calc R U . . .
C129 C 0.0812(8) 0.7257(9) 0.5646(8) 0.100(4) Uani 1 1 d . . . . .
H12D H 0.1323 0.6675 0.5844 0.150 Uiso 1 1 calc R U . . .
H12E H 0.1027 0.7777 0.5604 0.150 Uiso 1 1 calc R U . . .
H12F H 0.0302 0.7246 0.6043 0.150 Uiso 1 1 calc R U . . .
C130 C -0.0328(8) 0.8297(9) 0.4494(8) 0.115(5) Uani 1 1 d . . . . .
H13A H -0.0557 0.8388 0.3939 0.173 Uiso 1 1 calc R U . . .
H13B H -0.0831 0.8279 0.4900 0.173 Uiso 1 1 calc R U . . .
H13C H -0.0106 0.8810 0.4461 0.173 Uiso 1 1 calc R U . . .
C161 C 0.5585(6) 0.4802(6) 0.2540(6) 0.047(2) Uani 1 1 d . . . . .
C162 C 0.5161(7) 0.4100(7) 0.2934(6) 0.056(3) Uani 1 1 d . . . . .
H162 H 0.4533 0.4278 0.3097 0.067 Uiso 1 1 calc R U . . .
C163 C 0.5646(7) 0.3155(7) 0.3086(6) 0.061(3) Uani 1 1 d . . . . .
H163 H 0.5339 0.2709 0.3338 0.073 Uiso 1 1 calc R U . . .
C164 C 0.6592(8) 0.2858(8) 0.2867(7) 0.066(3) Uani 1 1 d . . . . .
C165 C 0.7022(7) 0.3539(8) 0.2549(7) 0.067(3) Uani 1 1 d . . . . .
H165 H 0.7667 0.3345 0.2449 0.080 Uiso 1 1 calc R U . . .
C166 C 0.6551(7) 0.4507(8) 0.2363(6) 0.060(3) Uani 1 1 d . . . . .
H166 H 0.6871 0.4945 0.2128 0.071 Uiso 1 1 calc R U . . .
C167 C 0.7092(9) 0.1824(7) 0.2932(8) 0.074(3) Uani 1 1 d . . . . .
C168 C 0.6767(11) 0.1146(8) 0.3688(9) 0.144(7) Uani 1 1 d . . . . .
H16A H 0.6093 0.1310 0.3664 0.216 Uiso 1 1 calc R U . . .
H16B H 0.7052 0.0514 0.3670 0.216 Uiso 1 1 calc R U . . .
H16C H 0.6951 0.1183 0.4213 0.216 Uiso 1 1 calc R U . . .
C169 C 0.6815(11) 0.1716(8) 0.2126(9) 0.128(6) Uani 1 1 d . . . . .
H16D H 0.6140 0.1890 0.2092 0.192 Uiso 1 1 calc R U . . .
H16E H 0.7037 0.2118 0.1632 0.192 Uiso 1 1 calc R U . . .
H16F H 0.7092 0.1070 0.2142 0.192 Uiso 1 1 calc R U . . .
C170 C 0.8130(10) 0.1555(9) 0.2984(12) 0.161(8) Uani 1 1 d . . . . .
H17A H 0.8349 0.1980 0.2507 0.242 Uiso 1 1 calc R U . . .
H17B H 0.8308 0.1590 0.3512 0.242 Uiso 1 1 calc R U . . .
H17C H 0.8409 0.0921 0.2969 0.242 Uiso 1 1 calc R U . . .
N3 N 0.1518(5) 0.2731(5) 0.1135(5) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.0907 0.2942 0.1248 0.076 Uiso 1 1 calc R U . . .
H3B H 0.1580 0.3077 0.0595 0.076 Uiso 1 1 calc R U . . .
B3 B 0.1656(8) 0.1699(8) 0.1068(8) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.2472(7) 0.1377(7) 0.0402(6) 0.057(3) Uani 1 1 d . . . . .
C32 C 0.2968(8) 0.1917(8) -0.0153(7) 0.072(3) Uani 1 1 d . . . . .
C33 C 0.3625(10) 0.1604(11) -0.0731(8) 0.088(4) Uani 1 1 d . . . . .
C34 C 0.3811(10) 0.0734(12) -0.0759(9) 0.097(4) Uani 1 1 d . . . . .
C35 C 0.3316(11) 0.0168(10) -0.0268(8) 0.095(4) Uani 1 1 d . . . . .
C36 C 0.2655(8) 0.0501(8) 0.0299(7) 0.068(3) Uani 1 1 d . . . . .
F32 F 0.2832(5) 0.2810(5) -0.0185(4) 0.091(2) Uani 1 1 d . . . . .
F33 F 0.4082(6) 0.2186(6) -0.1247(5) 0.131(3) Uani 1 1 d . . . . .
F34 F 0.4468(6) 0.0416(6) -0.1305(5) 0.157(4) Uani 1 1 d . . . . .
F35 F 0.3453(6) -0.0704(5) -0.0307(5) 0.131(3) Uani 1 1 d . . . . .
F36 F 0.2178(5) -0.0081(4) 0.0757(4) 0.0839(19) Uani 1 1 d . . . . .
C41 C 0.1792(7) 0.0958(7) 0.2046(7) 0.056(3) Uani 1 1 d . . . . .
C42 C 0.2571(8) 0.0144(8) 0.2389(7) 0.061(3) Uani 1 1 d . . . . .
C43 C 0.2617(8) -0.0480(8) 0.3219(8) 0.064(3) Uani 1 1 d . . . . .
C44 C 0.1853(10) -0.0312(9) 0.3754(7) 0.079(4) Uani 1 1 d . . . . .
C45 C 0.1080(9) 0.0449(8) 0.3451(8) 0.069(3) Uani 1 1 d . . . . .
C46 C 0.1075(8) 0.1064(8) 0.2648(8) 0.062(3) Uani 1 1 d . . . . .
F42 F 0.3362(4) -0.0051(4) 0.1917(4) 0.0732(17) Uani 1 1 d . . . . .
F43 F 0.3389(5) -0.1222(4) 0.3488(4) 0.098(2) Uani 1 1 d . . . . .
F44 F 0.1906(6) -0.0933(5) 0.4544(4) 0.111(2) Uani 1 1 d . . . . .
F45 F 0.0356(5) 0.0606(5) 0.3980(5) 0.110(2) Uani 1 1 d . . . . .
F46 F 0.0302(4) 0.1817(4) 0.2404(4) 0.0853(19) Uani 1 1 d . . . . .
C51 C 0.0649(8) 0.1811(8) 0.0632(8) 0.070(3) Uani 1 1 d . . . . .
C52 C 0.0158(9) 0.1163(10) 0.0870(8) 0.088(4) Uani 1 1 d . . . . .
C53 C -0.0645(11) 0.1293(16) 0.0470(12) 0.121(6) Uani 1 1 d . . . . .
C54 C -0.1027(13) 0.2022(19) -0.0225(16) 0.157(9) Uani 1 1 d . . . . .
C55 C -0.0548(12) 0.2681(14) -0.0504(10) 0.119(6) Uani 1 1 d . . . . .
C56 C 0.0275(9) 0.2542(10) -0.0107(8) 0.086(4) Uani 1 1 d . . . . .
F52 F 0.0431(5) 0.0378(6) 0.1562(5) 0.113(3) Uani 1 1 d . . . . .
F53 F -0.1089(7) 0.0625(8) 0.0756(6) 0.178(4) Uani 1 1 d . . . . .
F54 F -0.1798(6) 0.2147(9) -0.0622(7) 0.207(5) Uani 1 1 d . . . . .
F55 F -0.0863(7) 0.3452(7) -0.1212(6) 0.161(4) Uani 1 1 d . . . . .
F56 F 0.0711(5) 0.3198(5) -0.0460(4) 0.103(2) Uani 1 1 d . . . . .
B4 B 0.2025(8) 0.3116(8) 0.1705(7) 0.053(3) Uani 1 1 d . . . . .
C61 C 0.1223(7) 0.3809(7) 0.2174(7) 0.056(3) Uani 1 1 d . . . . .
C62 C 0.0268(8) 0.4152(8) 0.2045(8) 0.078(3) Uani 1 1 d . . . . .
C63 C -0.0342(10) 0.4796(9) 0.2403(10) 0.095(4) Uani 1 1 d . . . . .
C64 C 0.0003(12) 0.5148(12) 0.2887(11) 0.124(6) Uani 1 1 d . . . . .
C65 C 0.0949(11) 0.4858(9) 0.3024(8) 0.091(4) Uani 1 1 d . . . . .
C66 C 0.1522(8) 0.4213(7) 0.2659(8) 0.071(3) Uani 1 1 d . . . . .
F62 F -0.0171(4) 0.3847(5) 0.1571(5) 0.098(2) Uani 1 1 d . . . . .
F63 F -0.1282(5) 0.5079(6) 0.2254(6) 0.149(4) Uani 1 1 d . . . . .
F64 F -0.0578(6) 0.5772(6) 0.3233(7) 0.185(5) Uani 1 1 d . . . . .
F65 F 0.1331(6) 0.5214(5) 0.3506(6) 0.138(3) Uani 1 1 d . . . . .
F66 F 0.2451(5) 0.3961(4) 0.2841(4) 0.0803(19) Uani 1 1 d . . . . .
C71 C 0.2539(7) 0.3871(6) 0.1056(6) 0.052(3) Uani 1 1 d . . . . .
C72 C 0.2020(7) 0.4632(8) 0.0382(7) 0.061(3) Uani 1 1 d . . . . .
C73 C 0.2292(8) 0.5389(8) -0.0120(7) 0.066(3) Uani 1 1 d . . . . .
C74 C 0.3149(9) 0.5436(8) 0.0060(7) 0.071(3) Uani 1 1 d . . . . .
C75 C 0.3707(8) 0.4724(9) 0.0706(8) 0.073(3) Uani 1 1 d . . . . .
C76 C 0.3408(8) 0.3976(7) 0.1190(7) 0.060(3) Uani 1 1 d . . . . .
F72 F 0.1151(4) 0.4658(4) 0.0191(4) 0.0742(17) Uani 1 1 d . . . . .
F73 F 0.1739(5) 0.6094(4) -0.0746(4) 0.095(2) Uani 1 1 d . . . . .
F74 F 0.3439(5) 0.6175(5) -0.0404(4) 0.109(2) Uani 1 1 d . . . . .
F75 F 0.4539(5) 0.4753(5) 0.0904(4) 0.100(2) Uani 1 1 d . . . . .
F76 F 0.3985(4) 0.3343(4) 0.1847(4) 0.0743(17) Uani 1 1 d . . . . .
C81 C 0.2740(6) 0.2221(6) 0.2424(6) 0.050(3) Uani 1 1 d . . . . .
C82 C 0.3628(7) 0.1705(7) 0.2199(6) 0.056(3) Uani 1 1 d . . . . .
C83 C 0.4285(8) 0.0974(7) 0.2781(8) 0.068(3) Uani 1 1 d . . . . .
C84 C 0.4031(9) 0.0693(7) 0.3630(8) 0.069(3) Uani 1 1 d . . . . .
C85 C 0.3147(9) 0.1131(8) 0.3880(7) 0.070(3) Uani 1 1 d . . . . .
C86 C 0.2543(7) 0.1869(7) 0.3270(7) 0.059(3) Uani 1 1 d . . . . .
F82 F 0.3896(4) 0.1925(4) 0.1373(4) 0.0746(17) Uani 1 1 d . . . . .
F83 F 0.5124(5) 0.0533(4) 0.2517(5) 0.097(2) Uani 1 1 d . . . . .
F84 F 0.4630(5) -0.0040(4) 0.4207(5) 0.110(3) Uani 1 1 d . . . . .
F85 F 0.2879(5) 0.0811(4) 0.4697(4) 0.096(2) Uani 1 1 d . . . . .
F86 F 0.1690(4) 0.2252(4) 0.3578(4) 0.0785(18) Uani 1 1 d . . . . .
O1 O 0.7910(14) 0.9241(10) 0.2196(11) 0.120(7) Uani 0.5 1 d . . P . .
O2 O 0.919(2) 0.795(2) 0.2031(15) 0.273(17) Uani 0.5 1 d . . P . .


_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
Au C122 2.066(8) . ?
Au N11 2.108(7) . ?
Au S1 2.323(2) . ?
Au S1 2.469(2) 2_666 ?
S1 C1 1.880(9) . ?
S1 Au 2.469(2) 2_666 ?
C1 C2 1.452(12) . ?
C1 C6 1.522(12) . ?
C1 C7 1.542(12) . ?
C2 C3 1.516(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.497(14) . ?
C3 C10 1.542(15) . ?
C3 H3 0.9800 . ?
C4 C5 1.465(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C9 1.487(16) . ?
C5 C6 1.562(14) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.578(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.470(16) . ?
C8 C9 1.501(16) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N11 C12 1.363(10) . ?
N11 C16 1.371(11) . ?
C12 C13 1.357(12) . ?
C12 C121 1.487(12) . ?
C13 C14 1.380(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(13) . ?
C15 H15 0.9300 . ?
C16 C161 1.433(12) . ?
C121 C126 1.361(11) . ?
C121 C122 1.423(12) . ?
C122 C123 1.358(12) . ?
C123 C124 1.359(11) . ?
C123 H123 0.9300 . ?
C124 C125 1.390(13) . ?
C124 C127 1.539(13) . ?
C125 C126 1.380(13) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C129 1.493(14) . ?
C127 C130 1.525(13) . ?
C127 C128 1.526(14) . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C129 H12D 0.9600 . ?
C129 H12E 0.9600 . ?
C129 H12F 0.9600 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C161 C166 1.402(12) . ?
C161 C162 1.402(12) . ?
C162 C163 1.377(12) . ?
C162 H162 0.9300 . ?
C163 C164 1.391(13) . ?
C163 H163 0.9300 . ?
C164 C165 1.368(14) . ?
C164 C167 1.531(14) . ?
C165 C166 1.399(12) . ?
C165 H165 0.9300 . ?
C166 H166 0.9300 . ?
C167 C170 1.476(16) . ?
C167 C168 1.509(15) . ?
C167 C169 1.511(15) . ?
C168 H16A 0.9600 . ?
C168 H16B 0.9600 . ?
C168 H16C 0.9600 . ?
C169 H16D 0.9600 . ?
C169 H16E 0.9600 . ?
C169 H16F 0.9600 . ?
C170 H17A 0.9600 . ?
C170 H17B 0.9600 . ?
C170 H17C 0.9600 . ?
N3 B3 1.619(13) . ?
N3 B4 1.636(13) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
B3 C41 1.632(15) . ?
B3 C31 1.634(15) . ?
B3 C51 1.669(15) . ?
C31 C32 1.373(14) . ?
C31 C36 1.389(13) . ?
C32 F32 1.344(12) . ?
C32 C33 1.393(15) . ?
C33 C34 1.328(16) . ?
C33 F33 1.350(13) . ?
C34 F34 1.356(14) . ?
C34 C35 1.360(17) . ?
C35 F35 1.350(14) . ?
C35 C36 1.393(15) . ?
C36 F36 1.340(11) . ?
C41 C46 1.399(13) . ?
C41 C42 1.411(13) . ?
C42 F42 1.360(11) . ?
C42 C43 1.389(14) . ?
C43 F43 1.331(11) . ?
C43 C44 1.387(15) . ?
C44 F44 1.335(12) . ?
C44 C45 1.353(14) . ?
C45 F45 1.337(12) . ?
C45 C46 1.355(14) . ?
C46 F46 1.335(11) . ?
C51 C56 1.379(15) . ?
C51 C52 1.387(16) . ?
C52 F52 1.349(13) . ?
C52 C53 1.354(17) . ?
C53 C54 1.34(2) . ?
C53 F53 1.362(17) . ?
C54 F54 1.311(17) . ?
C54 C55 1.39(2) . ?
C55 F55 1.359(17) . ?
C55 C56 1.374(17) . ?
C56 F56 1.349(14) . ?
B4 C81 1.639(13) . ?
B4 C71 1.661(14) . ?
B4 C61 1.664(14) . ?
C61 C66 1.362(14) . ?
C61 C62 1.364(14) . ?
C62 F62 1.358(13) . ?
C62 C63 1.383(16) . ?
C63 C64 1.337(19) . ?
C63 F63 1.352(14) . ?
C64 F64 1.333(15) . ?
C64 C65 1.357(18) . ?
C65 C66 1.370(15) . ?
C65 F65 1.373(14) . ?
C66 F66 1.352(12) . ?
C71 C72 1.396(12) . ?
C71 C76 1.415(13) . ?
C72 F72 1.356(11) . ?
C72 C73 1.372(14) . ?
C73 F73 1.336(11) . ?
C73 C74 1.379(14) . ?
C74 F74 1.347(11) . ?
C74 C75 1.362(14) . ?
C75 F75 1.340(12) . ?
C75 C76 1.375(14) . ?
C76 F76 1.345(10) . ?
C81 C86 1.362(13) . ?
C81 C82 1.403(12) . ?
C82 F82 1.345(10) . ?
C82 C83 1.385(13) . ?
C83 F83 1.333(12) . ?
C83 C84 1.378(15) . ?
C84 F84 1.341(11) . ?
C84 C85 1.374(15) . ?
C85 F85 1.345(12) . ?
C85 C86 1.376(13) . ?
C86 F86 1.353(11) . ?

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
C122 Au N11 81.2(3) . . ?
C122 Au S1 94.3(3) . . ?
N11 Au S1 174.4(2) . . ?
C122 Au S1 163.4(3) . 2_666 ?
N11 Au S1 101.2(2) . 2_666 ?
S1 Au S1 84.02(8) . 2_666 ?
C1 S1 Au 103.1(3) . . ?
C1 S1 Au 98.9(2) . 2_666 ?
Au S1 Au 95.98(8) . 2_666 ?
C2 C1 C6 110.3(8) . . ?
C2 C1 C7 110.4(8) . . ?
C6 C1 C7 106.1(9) . . ?
C2 C1 S1 109.6(7) . . ?
C6 C1 S1 111.7(6) . . ?
C7 C1 S1 108.7(5) . . ?
C1 C2 C3 111.9(9) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 109.5(10) . . ?
C4 C3 C10 108.6(10) . . ?
C2 C3 C10 108.0(9) . . ?
C4 C3 H3 110.2 . . ?
C2 C3 H3 110.2 . . ?
C10 C3 H3 110.2 . . ?
C5 C4 C3 110.9(9) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C9 110.4(11) . . ?
C4 C5 C6 111.0(11) . . ?
C9 C5 C6 106.3(10) . . ?
C4 C5 H5 109.7 . . ?
C9 C5 H5 109.7 . . ?
C6 C5 H5 109.7 . . ?
C1 C6 C5 109.4(9) . . ?
C1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C1 C7 C8 109.2(8) . . ?
C1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C10 C8 C9 112.3(10) . . ?
C10 C8 C7 106.6(11) . . ?
C9 C8 C7 107.5(10) . . ?
C10 C8 H8 110.1 . . ?
C9 C8 H8 110.1 . . ?
C7 C8 H8 110.1 . . ?
C5 C9 C8 111.0(11) . . ?
C5 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C5 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C8 C10 C3 110.5(9) . . ?
C8 C10 H10A 109.6 . . ?
C3 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C3 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 N11 C16 122.6(8) . . ?
C12 N11 Au 112.3(6) . . ?
C16 N11 Au 125.0(6) . . ?
C13 C12 N11 120.1(9) . . ?
C13 C12 C121 125.5(9) . . ?
N11 C12 C121 114.2(8) . . ?
C12 C13 C14 119.5(10) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.3(10) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 122.1(10) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
N11 C16 C15 115.6(8) . . ?
N11 C16 C161 121.4(8) . . ?
C15 C16 C161 122.7(9) . . ?
C126 C121 C122 117.7(9) . . ?
C126 C121 C12 123.9(9) . . ?
C122 C121 C12 118.1(8) . . ?
C123 C122 C121 120.6(8) . . ?
C123 C122 Au 128.8(7) . . ?
C121 C122 Au 109.6(7) . . ?
C122 C123 C124 122.0(9) . . ?
C122 C123 H123 119.0 . . ?
C124 C123 H123 119.0 . . ?
C123 C124 C125 117.3(10) . . ?
C123 C124 C127 120.8(9) . . ?
C125 C124 C127 121.8(9) . . ?
C126 C125 C124 122.1(9) . . ?
C126 C125 H125 118.9 . . ?
C124 C125 H125 118.9 . . ?
C121 C126 C125 120.2(10) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C129 C127 C130 107.6(10) . . ?
C129 C127 C128 109.0(10) . . ?
C130 C127 C128 109.5(10) . . ?
C129 C127 C124 109.7(9) . . ?
C130 C127 C124 113.6(9) . . ?
C128 C127 C124 107.4(9) . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C166 C161 C162 117.6(9) . . ?
C166 C161 C16 122.9(9) . . ?
C162 C161 C16 118.8(8) . . ?
C163 C162 C161 122.0(9) . . ?
C163 C162 H162 119.0 . . ?
C161 C162 H162 119.0 . . ?
C162 C163 C164 120.8(10) . . ?
C162 C163 H163 119.6 . . ?
C164 C163 H163 119.6 . . ?
C165 C164 C163 117.0(10) . . ?
C165 C164 C167 122.5(10) . . ?
C163 C164 C167 120.5(11) . . ?
C164 C165 C166 124.0(10) . . ?
C164 C165 H165 118.0 . . ?
C166 C165 H165 118.0 . . ?
C165 C166 C161 118.4(10) . . ?
C165 C166 H166 120.8 . . ?
C161 C166 H166 120.8 . . ?
C170 C167 C168 108.4(11) . . ?
C170 C167 C169 109.5(12) . . ?
C168 C167 C169 107.4(11) . . ?
C170 C167 C164 113.0(11) . . ?
C168 C167 C164 112.5(10) . . ?
C169 C167 C164 105.9(9) . . ?
C167 C168 H16A 109.5 . . ?
C167 C168 H16B 109.5 . . ?
H16A C168 H16B 109.5 . . ?
C167 C168 H16C 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
C167 C169 H16D 109.5 . . ?
C167 C169 H16E 109.5 . . ?
H16D C169 H16E 109.5 . . ?
C167 C169 H16F 109.5 . . ?
H16D C169 H16F 109.5 . . ?
H16E C169 H16F 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
B3 N3 B4 134.1(7) . . ?
B3 N3 H3A 103.7 . . ?
B4 N3 H3A 103.7 . . ?
B3 N3 H3B 103.7 . . ?
B4 N3 H3B 103.7 . . ?
H3A N3 H3B 105.3 . . ?
N3 B3 C41 107.2(8) . . ?
N3 B3 C31 114.5(9) . . ?
C41 B3 C31 114.6(8) . . ?
N3 B3 C51 104.9(8) . . ?
C41 B3 C51 110.5(9) . . ?
C31 B3 C51 104.6(8) . . ?
C32 C31 C36 113.2(10) . . ?
C32 C31 B3 127.2(10) . . ?
C36 C31 B3 119.4(10) . . ?
F32 C32 C31 121.4(10) . . ?
F32 C32 C33 114.9(11) . . ?
C31 C32 C33 123.7(11) . . ?
C34 C33 F33 120.6(13) . . ?
C34 C33 C32 120.0(12) . . ?
F33 C33 C32 119.3(13) . . ?
C33 C34 F34 120.3(14) . . ?
C33 C34 C35 120.3(13) . . ?
F34 C34 C35 119.3(14) . . ?
F35 C35 C34 122.1(13) . . ?
F35 C35 C36 119.4(13) . . ?
C34 C35 C36 118.5(13) . . ?
F36 C36 C31 120.1(10) . . ?
F36 C36 C35 115.9(11) . . ?
C31 C36 C35 124.1(11) . . ?
C46 C41 C42 111.8(10) . . ?
C46 C41 B3 120.8(10) . . ?
C42 C41 B3 127.4(9) . . ?
F42 C42 C43 115.3(10) . . ?
F42 C42 C41 120.5(9) . . ?
C43 C42 C41 124.1(10) . . ?
F43 C43 C44 121.4(11) . . ?
F43 C43 C42 119.7(11) . . ?
C44 C43 C42 119.0(11) . . ?
F44 C44 C45 122.9(12) . . ?
F44 C44 C43 117.8(12) . . ?
C45 C44 C43 119.2(11) . . ?
F45 C45 C44 118.3(11) . . ?
F45 C45 C46 121.4(11) . . ?
C44 C45 C46 120.2(11) . . ?
F46 C46 C45 116.9(10) . . ?
F46 C46 C41 117.5(10) . . ?
C45 C46 C41 125.6(11) . . ?
C56 C51 C52 111.6(12) . . ?
C56 C51 B3 121.2(11) . . ?
C52 C51 B3 126.7(11) . . ?
F52 C52 C53 115.5(15) . . ?
F52 C52 C51 121.0(11) . . ?
C53 C52 C51 123.4(14) . . ?
C54 C53 C52 124.5(18) . . ?
C54 C53 F53 116.0(16) . . ?
C52 C53 F53 119.4(18) . . ?
F54 C54 C53 125(2) . . ?
F54 C54 C55 121(2) . . ?
C53 C54 C55 114.3(16) . . ?
F55 C55 C56 118.9(18) . . ?
F55 C55 C54 119.9(17) . . ?
C56 C55 C54 121.1(17) . . ?
F56 C56 C55 116.2(14) . . ?
F56 C56 C51 119.1(12) . . ?
C55 C56 C51 124.6(15) . . ?
N3 B4 C81 109.9(8) . . ?
N3 B4 C71 109.7(8) . . ?
C81 B4 C71 114.2(8) . . ?
N3 B4 C61 110.9(8) . . ?
C81 B4 C61 110.6(8) . . ?
C71 B4 C61 101.3(7) . . ?
C66 C61 C62 112.5(11) . . ?
C66 C61 B4 118.8(9) . . ?
C62 C61 B4 128.0(11) . . ?
F62 C62 C61 121.8(11) . . ?
F62 C62 C63 113.9(12) . . ?
C61 C62 C63 124.3(13) . . ?
C64 C63 F63 120.3(14) . . ?
C64 C63 C62 119.7(14) . . ?
F63 C63 C62 120.0(15) . . ?
F64 C64 C63 120.2(16) . . ?
F64 C64 C65 120.5(18) . . ?
C63 C64 C65 119.3(14) . . ?
C64 C65 C66 118.7(14) . . ?
C64 C65 F65 120.9(14) . . ?
C66 C65 F65 120.4(14) . . ?
F66 C66 C61 120.2(9) . . ?
F66 C66 C65 114.2(12) . . ?
C61 C66 C65 125.5(12) . . ?
C72 C71 C76 111.3(9) . . ?
C72 C71 B4 119.7(9) . . ?
C76 C71 B4 127.6(9) . . ?
F72 C72 C73 114.8(9) . . ?
F72 C72 C71 118.7(10) . . ?
C73 C72 C71 126.5(10) . . ?
F73 C73 C72 122.2(11) . . ?
F73 C73 C74 119.5(11) . . ?
C72 C73 C74 118.3(10) . . ?
F74 C74 C75 120.0(11) . . ?
F74 C74 C73 120.5(11) . . ?
C75 C74 C73 119.5(11) . . ?
F75 C75 C74 121.0(11) . . ?
F75 C75 C76 118.6(11) . . ?
C74 C75 C76 120.3(11) . . ?
F76 C76 C75 115.5(10) . . ?
F76 C76 C71 120.3(10) . . ?
C75 C76 C71 124.1(10) . . ?
C86 C81 C82 112.9(9) . . ?
C86 C81 B4 125.6(8) . . ?
C82 C81 B4 121.4(9) . . ?
F82 C82 C83 115.8(9) . . ?
F82 C82 C81 119.8(9) . . ?
C83 C82 C81 124.3(10) . . ?
F83 C83 C84 121.2(10) . . ?
F83 C83 C82 120.6(11) . . ?
C84 C83 C82 118.1(10) . . ?
F84 C84 C85 119.8(12) . . ?
F84 C84 C83 120.0(11) . . ?
C85 C84 C83 120.2(10) . . ?
F85 C85 C84 119.9(10) . . ?
F85 C85 C86 121.7(11) . . ?
C84 C85 C86 118.4(11) . . ?
F86 C86 C81 120.3(9) . . ?
F86 C86 C85 113.9(10) . . ?
C81 C86 C85 125.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au S1 C1 C2 -174.4(6) . . . . ?
Au S1 C1 C2 87.3(6) 2_666 . . . ?
Au S1 C1 C6 63.0(7) . . . . ?
Au S1 C1 C6 -35.3(7) 2_666 . . . ?
Au S1 C1 C7 -53.6(7) . . . . ?
Au S1 C1 C7 -151.9(6) 2_666 . . . ?
C6 C1 C2 C3 -58.8(12) . . . . ?
C7 C1 C2 C3 58.1(11) . . . . ?
S1 C1 C2 C3 177.8(8) . . . . ?
C1 C2 C3 C4 59.4(13) . . . . ?
C1 C2 C3 C10 -58.7(13) . . . . ?
C2 C3 C4 C5 -58.1(14) . . . . ?
C10 C3 C4 C5 59.7(13) . . . . ?
C3 C4 C5 C9 -60.6(14) . . . . ?
C3 C4 C5 C6 57.1(14) . . . . ?
C2 C1 C6 C5 55.6(13) . . . . ?
C7 C1 C6 C5 -64.0(12) . . . . ?
S1 C1 C6 C5 177.8(8) . . . . ?
C4 C5 C6 C1 -55.2(14) . . . . ?
C9 C5 C6 C1 64.9(13) . . . . ?
C2 C1 C7 C8 -58.0(12) . . . . ?
C6 C1 C7 C8 61.5(11) . . . . ?
S1 C1 C7 C8 -178.3(8) . . . . ?
C1 C7 C8 C10 60.1(12) . . . . ?
C1 C7 C8 C9 -60.4(14) . . . . ?
C4 C5 C9 C8 56.5(13) . . . . ?
C6 C5 C9 C8 -64.0(13) . . . . ?
C10 C8 C9 C5 -54.5(14) . . . . ?
C7 C8 C9 C5 62.4(14) . . . . ?
C9 C8 C10 C3 54.4(14) . . . . ?
C7 C8 C10 C3 -63.0(12) . . . . ?
C4 C3 C10 C8 -56.3(13) . . . . ?
C2 C3 C10 C8 62.4(13) . . . . ?
C16 N11 C12 C13 -9.0(14) . . . . ?
Au N11 C12 C13 167.9(8) . . . . ?
C16 N11 C12 C121 166.5(8) . . . . ?
Au N11 C12 C121 -16.6(9) . . . . ?
N11 C12 C13 C14 1.3(16) . . . . ?
C121 C12 C13 C14 -173.7(9) . . . . ?
C12 C13 C14 C15 4.0(17) . . . . ?
C13 C14 C15 C16 -1.8(17) . . . . ?
C12 N11 C16 C15 10.7(13) . . . . ?
Au N11 C16 C15 -165.8(7) . . . . ?
C12 N11 C16 C161 -162.6(8) . . . . ?
Au N11 C16 C161 20.9(12) . . . . ?
C14 C15 C16 N11 -5.2(16) . . . . ?
C14 C15 C16 C161 168.0(10) . . . . ?
C13 C12 C121 C126 3.3(16) . . . . ?
N11 C12 C121 C126 -171.9(9) . . . . ?
C13 C12 C121 C122 177.2(10) . . . . ?
N11 C12 C121 C122 2.0(12) . . . . ?
C126 C121 C122 C123 -2.4(15) . . . . ?
C12 C121 C122 C123 -176.7(9) . . . . ?
C126 C121 C122 Au -172.0(7) . . . . ?
C12 C121 C122 Au 13.7(11) . . . . ?
C121 C122 C123 C124 2.9(16) . . . . ?
Au C122 C123 C124 170.4(7) . . . . ?
C122 C123 C124 C125 -1.4(15) . . . . ?
C122 C123 C124 C127 174.8(10) . . . . ?
C123 C124 C125 C126 -0.6(16) . . . . ?
C127 C124 C125 C126 -176.8(10) . . . . ?
C122 C121 C126 C125 0.4(15) . . . . ?
C12 C121 C126 C125 174.3(9) . . . . ?
C124 C125 C126 C121 1.1(17) . . . . ?
C123 C124 C127 C129 48.0(13) . . . . ?
C125 C124 C127 C129 -136.0(11) . . . . ?
C123 C124 C127 C130 168.4(10) . . . . ?
C125 C124 C127 C130 -15.5(15) . . . . ?
C123 C124 C127 C128 -70.4(12) . . . . ?
C125 C124 C127 C128 105.7(12) . . . . ?
N11 C16 C161 C166 -141.6(9) . . . . ?
C15 C16 C161 C166 45.5(15) . . . . ?
N11 C16 C161 C162 48.2(13) . . . . ?
C15 C16 C161 C162 -124.7(11) . . . . ?
C166 C161 C162 C163 -4.8(15) . . . . ?
C16 C161 C162 C163 166.0(9) . . . . ?
C161 C162 C163 C164 1.2(16) . . . . ?
C162 C163 C164 C165 4.0(16) . . . . ?
C162 C163 C164 C167 -172.2(10) . . . . ?
C163 C164 C165 C166 -5.8(16) . . . . ?
C167 C164 C165 C166 170.3(10) . . . . ?
C164 C165 C166 C161 2.3(16) . . . . ?
C162 C161 C166 C165 3.1(14) . . . . ?
C16 C161 C166 C165 -167.3(9) . . . . ?
C165 C164 C167 C170 24.8(17) . . . . ?
C163 C164 C167 C170 -159.3(12) . . . . ?
C165 C164 C167 C168 147.9(12) . . . . ?
C163 C164 C167 C168 -36.2(16) . . . . ?
C165 C164 C167 C169 -95.1(13) . . . . ?
C163 C164 C167 C169 80.9(13) . . . . ?
B4 N3 B3 C41 42.4(14) . . . . ?
B4 N3 B3 C31 -86.0(13) . . . . ?
B4 N3 B3 C51 159.8(10) . . . . ?
N3 B3 C31 C32 -7.0(15) . . . . ?
C41 B3 C31 C32 -131.5(11) . . . . ?
C51 B3 C31 C32 107.3(12) . . . . ?
N3 B3 C31 C36 179.6(9) . . . . ?
C41 B3 C31 C36 55.0(13) . . . . ?
C51 B3 C31 C36 -66.1(12) . . . . ?
C36 C31 C32 F32 175.4(10) . . . . ?
B3 C31 C32 F32 1.6(17) . . . . ?
C36 C31 C32 C33 -3.2(16) . . . . ?
B3 C31 C32 C33 -176.9(11) . . . . ?
F32 C32 C33 C34 -179.6(12) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
F32 C32 C33 F33 1.8(17) . . . . ?
C31 C32 C33 F33 -179.5(10) . . . . ?
F33 C33 C34 F34 0(2) . . . . ?
C32 C33 C34 F34 -178.3(12) . . . . ?
F33 C33 C34 C35 -176.8(12) . . . . ?
C32 C33 C34 C35 5(2) . . . . ?
C33 C34 C35 F35 176.9(13) . . . . ?
F34 C34 C35 F35 0(2) . . . . ?
C33 C34 C35 C36 -4(2) . . . . ?
F34 C34 C35 C36 179.0(12) . . . . ?
C32 C31 C36 F36 -175.7(9) . . . . ?
B3 C31 C36 F36 -1.4(15) . . . . ?
C32 C31 C36 C35 3.9(16) . . . . ?
B3 C31 C36 C35 178.2(11) . . . . ?
F35 C35 C36 F36 -1.7(17) . . . . ?
C34 C35 C36 F36 179.1(11) . . . . ?
F35 C35 C36 C31 178.7(11) . . . . ?
C34 C35 C36 C31 -1(2) . . . . ?
N3 B3 C41 C46 61.8(12) . . . . ?
C31 B3 C41 C46 -169.8(9) . . . . ?
C51 B3 C41 C46 -51.9(13) . . . . ?
N3 B3 C41 C42 -120.9(10) . . . . ?
C31 B3 C41 C42 7.4(15) . . . . ?
C51 B3 C41 C42 125.3(10) . . . . ?
C46 C41 C42 F42 -176.3(8) . . . . ?
B3 C41 C42 F42 6.3(15) . . . . ?
C46 C41 C42 C43 0.7(14) . . . . ?
B3 C41 C42 C43 -176.8(10) . . . . ?
F42 C42 C43 F43 -2.0(14) . . . . ?
C41 C42 C43 F43 -179.1(9) . . . . ?
F42 C42 C43 C44 177.6(9) . . . . ?
C41 C42 C43 C44 0.5(16) . . . . ?
F43 C43 C44 F44 -1.7(16) . . . . ?
C42 C43 C44 F44 178.6(9) . . . . ?
F43 C43 C44 C45 -179.6(10) . . . . ?
C42 C43 C44 C45 0.8(17) . . . . ?
F44 C44 C45 F45 3.0(18) . . . . ?
C43 C44 C45 F45 -179.2(10) . . . . ?
F44 C44 C45 C46 178.9(11) . . . . ?
C43 C44 C45 C46 -3.3(18) . . . . ?
F45 C45 C46 F46 -1.7(16) . . . . ?
C44 C45 C46 F46 -177.5(10) . . . . ?
F45 C45 C46 C41 -179.3(10) . . . . ?
C44 C45 C46 C41 4.9(18) . . . . ?
C42 C41 C46 F46 179.0(8) . . . . ?
B3 C41 C46 F46 -3.3(14) . . . . ?
C42 C41 C46 C45 -3.4(15) . . . . ?
B3 C41 C46 C45 174.2(10) . . . . ?
N3 B3 C51 C56 50.3(13) . . . . ?
C41 B3 C51 C56 165.5(10) . . . . ?
C31 B3 C51 C56 -70.6(13) . . . . ?
N3 B3 C51 C52 -138.5(11) . . . . ?
C41 B3 C51 C52 -23.3(15) . . . . ?
C31 B3 C51 C52 100.6(13) . . . . ?
C56 C51 C52 F52 177.9(11) . . . . ?
B3 C51 C52 F52 6.0(19) . . . . ?
C56 C51 C52 C53 -6.3(19) . . . . ?
B3 C51 C52 C53 -178.2(12) . . . . ?
F52 C52 C53 C54 -179.7(17) . . . . ?
C51 C52 C53 C54 4(3) . . . . ?
F52 C52 C53 F53 -3(2) . . . . ?
C51 C52 C53 F53 -178.9(13) . . . . ?
C52 C53 C54 F54 179.2(15) . . . . ?
F53 C53 C54 F54 2(3) . . . . ?
C52 C53 C54 C55 -2(3) . . . . ?
F53 C53 C54 C55 -179.2(14) . . . . ?
F54 C54 C55 F55 -2(3) . . . . ?
C53 C54 C55 F55 179.4(15) . . . . ?
F54 C54 C55 C56 -178.2(15) . . . . ?
C53 C54 C55 C56 3(3) . . . . ?
F55 C55 C56 F56 0(2) . . . . ?
C54 C55 C56 F56 176.2(15) . . . . ?
F55 C55 C56 C51 177.4(12) . . . . ?
C54 C55 C56 C51 -6(3) . . . . ?
C52 C51 C56 F56 -175.3(11) . . . . ?
B3 C51 C56 F56 -2.8(17) . . . . ?
C52 C51 C56 C55 7.5(19) . . . . ?
B3 C51 C56 C55 179.9(12) . . . . ?
B3 N3 B4 C81 -7.8(15) . . . . ?
B3 N3 B4 C71 118.5(11) . . . . ?
B3 N3 B4 C61 -130.5(10) . . . . ?
N3 B4 C61 C66 -178.4(9) . . . . ?
C81 B4 C61 C66 59.3(12) . . . . ?
C71 B4 C61 C66 -62.1(11) . . . . ?
N3 B4 C61 C62 -8.7(15) . . . . ?
C81 B4 C61 C62 -131.0(11) . . . . ?
C71 B4 C61 C62 107.6(12) . . . . ?
C66 C61 C62 F62 179.3(10) . . . . ?
B4 C61 C62 F62 9.1(18) . . . . ?
C66 C61 C62 C63 -3.4(18) . . . . ?
B4 C61 C62 C63 -173.7(11) . . . . ?
F62 C62 C63 C64 179.8(14) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
F62 C62 C63 F63 -1.1(18) . . . . ?
C61 C62 C63 F63 -178.5(11) . . . . ?
F63 C63 C64 F64 1(3) . . . . ?
C62 C63 C64 F64 179.8(12) . . . . ?
F63 C63 C64 C65 -179.6(13) . . . . ?
C62 C63 C64 C65 -1(3) . . . . ?
F64 C64 C65 C66 179.7(13) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
F64 C64 C65 F65 -1(2) . . . . ?
C63 C64 C65 F65 179.1(14) . . . . ?
C62 C61 C66 F66 -179.3(9) . . . . ?
B4 C61 C66 F66 -8.1(15) . . . . ?
C62 C61 C66 C65 3.0(17) . . . . ?
B4 C61 C66 C65 174.2(11) . . . . ?
C64 C65 C66 F66 -179.3(13) . . . . ?
F65 C65 C66 F66 1.8(17) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
F65 C65 C66 C61 179.6(11) . . . . ?
N3 B4 C71 C72 52.2(11) . . . . ?
C81 B4 C71 C72 176.0(8) . . . . ?
C61 B4 C71 C72 -65.1(11) . . . . ?
N3 B4 C71 C76 -142.4(9) . . . . ?
C81 B4 C71 C76 -18.6(14) . . . . ?
C61 B4 C71 C76 100.3(11) . . . . ?
C76 C71 C72 F72 -177.5(8) . . . . ?
B4 C71 C72 F72 -9.9(13) . . . . ?
C76 C71 C72 C73 1.5(15) . . . . ?
B4 C71 C72 C73 169.1(10) . . . . ?
F72 C72 C73 F73 0.0(15) . . . . ?
C71 C72 C73 F73 -179.0(9) . . . . ?
F72 C72 C73 C74 177.1(9) . . . . ?
C71 C72 C73 C74 -2.0(17) . . . . ?
F73 C73 C74 F74 -1.6(16) . . . . ?
C72 C73 C74 F74 -178.7(9) . . . . ?
F73 C73 C74 C75 179.1(10) . . . . ?
C72 C73 C74 C75 2.0(17) . . . . ?
F74 C74 C75 F75 1.4(17) . . . . ?
C73 C74 C75 F75 -179.2(10) . . . . ?
F74 C74 C75 C76 178.9(10) . . . . ?
C73 C74 C75 C76 -1.7(18) . . . . ?
F75 C75 C76 F76 1.7(15) . . . . ?
C74 C75 C76 F76 -175.8(10) . . . . ?
F75 C75 C76 C71 178.9(9) . . . . ?
C74 C75 C76 C71 1.4(17) . . . . ?
C72 C71 C76 F76 175.9(8) . . . . ?
B4 C71 C76 F76 9.5(15) . . . . ?
C72 C71 C76 C75 -1.1(15) . . . . ?
B4 C71 C76 C75 -167.6(10) . . . . ?
N3 B4 C81 C86 -100.0(11) . . . . ?
C71 B4 C81 C86 136.3(10) . . . . ?
C61 B4 C81 C86 22.8(14) . . . . ?
N3 B4 C81 C82 76.8(11) . . . . ?
C71 B4 C81 C82 -46.9(13) . . . . ?
C61 B4 C81 C82 -160.4(9) . . . . ?
C86 C81 C82 F82 175.3(9) . . . . ?
B4 C81 C82 F82 -1.9(14) . . . . ?
C86 C81 C82 C83 -6.4(15) . . . . ?
B4 C81 C82 C83 176.4(10) . . . . ?
F82 C82 C83 F83 0.0(14) . . . . ?
C81 C82 C83 F83 -178.4(9) . . . . ?
F82 C82 C83 C84 -177.2(9) . . . . ?
C81 C82 C83 C84 4.4(16) . . . . ?
F83 C83 C84 F84 -0.3(16) . . . . ?
C82 C83 C84 F84 177.0(9) . . . . ?
F83 C83 C84 C85 -177.1(9) . . . . ?
C82 C83 C84 C85 0.1(16) . . . . ?
F84 C84 C85 F85 -1.5(16) . . . . ?
C83 C84 C85 F85 175.4(10) . . . . ?
F84 C84 C85 C86 -178.8(9) . . . . ?
C83 C84 C85 C86 -1.9(17) . . . . ?
C82 C81 C86 F86 -175.9(8) . . . . ?
B4 C81 C86 F86 1.1(16) . . . . ?
C82 C81 C86 C85 4.4(16) . . . . ?
B4 C81 C86 C85 -178.5(10) . . . . ?
F85 C85 C86 F86 2.6(15) . . . . ?
C84 C85 C86 F86 179.8(9) . . . . ?
F85 C85 C86 C81 -177.8(10) . . . . ?
C84 C85 C86 C81 -0.5(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 F84 0.98 2.51 3.236(12) 131.0 2_656
C9 H9A F85 0.97 2.47 3.406(14) 161.2 .
C10 H10B F64 0.97 2.37 3.323(13) 167.4 2_566
C13 H13 F54 0.93 2.55 3.036(13) 112.9 2_565
C14 H14 F35 0.93 2.55 3.233(13) 130.2 1_565
N3 H3B F32 0.89 2.17 2.791(10) 125.8 .
N3 H3A F46 0.89 2.47 2.963(10) 115.6 .
N3 H3B F56 0.89 2.20 2.772(10) 121.6 .
N3 H3A F62 0.89 1.94 2.757(10) 151.7 .
N3 H3B F72 0.89 2.24 2.813(9) 121.6 .

_refine_diff_density_max         1.228
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.103

