# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_3a-I
_audit_block_doi                 10.5517/ccdc.csd.cc2gm83h
_database_code_depnum_ccdc_archive 'CCDC 2282626'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3qi02672h 2024
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_3a-I                
;
PROBLEM: Check Calcd Resid. Dens.  1.30Ang From C24             1.51 eA-3  
RESPONSE: The molecule was modeled as disodered over two positions.
 The entitled problem might be caused by either some additional disoder
 of the entire molecule or minor unresolved twinning. The remaining
 residual electron denisty located apart from Au atoms (only two peaks:
 Q1 and Q4) is clearly insufficient to resolve possible disorder.
;
# end Validation Reply Form
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H40 Au F3 N2'
_chemical_formula_sum            'C36 H40 Au F3 N2'
_chemical_formula_weight         754.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H41AuF3N2
_chemical_oxdiff_usercomment     MG-79
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.48248(7)
_cell_length_b                   11.13296(7)
_cell_length_c                   14.92534(9)
_cell_angle_alpha                91.9967(5)
_cell_angle_beta                 90.9661(5)
_cell_angle_gamma                101.0360(6)
_cell_volume                     1708.062(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47331
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      34.9190
_cell_measurement_theta_min      2.2600
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 1 0.0510
2 1 -1 0.0340
2 0 -1 0.0277
-2 1 0 0.0601
-1 -2 1 0.0453
1 -2 -2 0.0517
-1 2 -1 0.0609
1 -2 1 0.0456
0 0 1 0.0582
0 0 -1 0.0867
1 1 -2 0.0590
-1 -1 2 0.0418
1 -2 0 0.0409
-1 2 0 0.0512

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9969 -1.0014 0.9984 -0.0729 0.1329 0.0733
1.9969 1.0014 -0.9984 0.0729 -0.1329 -0.0733
1.9979 0.0021 -1.0000 0.1062 -0.0916 -0.0359
-1.9997 0.9983 0.0013 -0.1354 0.0182 0.0335
-0.9966 -2.0002 0.9969 0.0114 0.1444 0.0752
0.9999 -1.9959 -2.0040 0.1256 -0.0111 0.1093
-1.0021 1.9992 -0.9973 -0.1136 -0.0849 -0.0044
1.0021 -1.9992 0.9973 0.1136 0.0849 0.0044
0.0007 -0.0011 1.0005 -0.0040 0.0320 -0.0350
-0.0007 0.0011 -1.0005 0.0040 -0.0320 0.0350
0.9969 1.0020 -1.9990 0.0258 -0.1351 -0.0028
-0.9969 -1.0020 1.9990 -0.0258 0.1351 0.0028
1.0014 -1.9981 -0.0031 0.1176 0.0529 0.0393
-1.0014 1.9981 0.0031 -0.1176 -0.0529 -0.0393

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.249
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00   1.00   0.50   18.00    --  -29.00 -57.00  26.00  214
  2  ω    -59.00  48.00   0.50   18.00    --  -29.00  57.00 168.00  214
  3  ω     -1.00 107.00   0.50   18.00    --   29.46  57.00 168.00  216
  4  ω    -48.00  44.00   0.50   18.00    --   29.46 -57.00  26.00  184
  5  ω   -118.00 -63.00   0.50   18.00    --  -29.00-178.00 120.00  110
  6  ω   -118.00 -63.00   0.50   18.00    --  -29.00-178.00-120.00  110
  7  ω   -118.00 -61.00   0.50   18.00    --  -29.00 178.00   0.00  114
  8  ω     -1.00 107.00   0.50   18.00    --   29.46  57.00  60.00  216
  9  ω     42.00 112.00   0.50   18.00    --   29.46 178.00 -60.00  140
 10  ω     -9.00 108.00   0.50   18.00    --   29.46  77.00  90.00  234
 11  ω    -54.00  22.00   0.50   18.00    --   29.46 -38.00 -90.00  152
 12  ω     -9.00 108.00   0.50   18.00    --   29.46  77.00 -60.00  234
 13  ω    -54.00  22.00   0.50   18.00    --   29.46 -38.00  60.00  152
 14  ω    -59.00   5.00   0.50   18.00    --   29.46 -19.00 -60.00  128
 15  ω     -1.00 107.00   0.50   18.00    --   29.46  57.00-150.00  216
 16  ω     -1.00 107.00   0.50   18.00    --   29.46  57.00 -60.00  216
 17  ω    -14.00  20.00   0.50   18.00    --  -29.00-102.00 -82.27   68
 18  ω   -118.00 -61.00   0.50   18.00    --  -29.00 178.00-150.00  114
 19  ω   -108.00 -66.00   0.50   18.00    --  -29.00 -77.00  30.00   84
 20  ω    -59.00   5.00   0.50   18.00    --   29.46 -19.00 150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511164000
_diffrn_orient_matrix_UB_12      -0.0332282000
_diffrn_orient_matrix_UB_13      -0.0040936000
_diffrn_orient_matrix_UB_21      -0.0297827000
_diffrn_orient_matrix_UB_22      -0.0414427000
_diffrn_orient_matrix_UB_23      0.0319610000
_diffrn_orient_matrix_UB_31      -0.0354344000
_diffrn_orient_matrix_UB_32      -0.0373942000
_diffrn_orient_matrix_UB_33      -0.0349891000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12083
_reflns_number_total             14035
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         14035
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Au1-C1 \\sim Au1A-C1A
 with sigma of 0.003
 C1-N1 \\sim C1-N2 \\sim C1A-N1A \\sim C1A-N2A
 with sigma of 0.003
 N1-C3 \\sim N1A-C3A \\sim N2-C2 \\sim N2A-C2A
 with sigma of 0.003
 C2-C3 \\sim C2A-C3A
 with sigma of 0.003
 N1-C4 \\sim N1A-C4A \\sim N2-C16 \\sim N2A-C16A
 with sigma of 0.003
 C4-C5 \\sim C4A-C5A \\sim C4-C9 \\sim C4A-C9A \\sim C16-C17 \\sim C16A-C17A
\\sim C16-C21 \\sim C16A-C21A
 with sigma of 0.003
 C5-C6 \\sim C5A-C6A \\sim C8-C9 \\sim C8A-C9A \\sim C17-C18 \\sim C17A-C18A
\\sim C20-C21 \\sim C20A-C21A
 with sigma of 0.003
 C6-C7 \\sim C6A-C7A \\sim C7-C8 \\sim C7A-C8A \\sim C18-C19 \\sim C18A-C19A
\\sim C19-C20 \\sim C19A-C20A
 with sigma of 0.003
 C5-C10 \\sim C5A-C10A \\sim C9-C13 \\sim C9A-C13A \\sim C17-C22 \\sim
C17A-C22A \\sim C21-C25 \\sim C21A-
 C25A
 with sigma of 0.003
 C10-C11 \\sim C10A-C11A \\sim C10-C12 \\sim C10A-C12A \\sim C13-C14 \\sim
C13A-C14A \\sim C13-C15 ~
 C13A-C15A \\sim C22-C23 \\sim C22A-C23A \\sim C22-C24 \\sim C22A-C24A \\sim
C25-C26 \\sim C25A-C26A ~
 C25-C27 \\sim C25A-C27A
 with sigma of 0.003
 C11-C12 \\sim C11A-C12A
 with sigma of 0.03
 C14-C15 \\sim C14A-C15A
 with sigma of 0.03
 C23-C24 \\sim C23A-C24A
 with sigma of 0.03
 C26-C27 \\sim C26A-C27A
 with sigma of 0.03
 Au1-C28 \\sim Au1A-C28A
 with sigma of 0.003
 C28-C29 \\sim C28A-C29A
 with sigma of 0.003
 C29-C30 \\sim C29A-C30A
 with sigma of 0.003
 C30-C31 \\sim C30A-C31A \\sim C30-C35 \\sim C30A-C35A
 with sigma of 0.003
 C31-C32 \\sim C31A-C32A \\sim C34-C35 \\sim C34A-C35A
 with sigma of 0.003
 C32-C33 \\sim C32A-C33A \\sim C33-C34 \\sim C33A-C34A
 with sigma of 0.003
 C33-C36 \\sim C33A-C36A
 with sigma of 0.02
 C36-F1 \\sim C36-F2 \\sim C36-F3 \\sim C36A-F1A \\sim C36A-F2A \\sim C36A-F3A
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F1-F3 \\sim F1A-F2A \\sim F2A-F3A \\sim F1A-F3A
 with sigma of 0.04
3. Restrained planarity
 C4, C5, C6, C7, C8, C9
 with sigma of 0.1
 C4A, C5A, C6A, C7A, C8A, C9A
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C16A, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.1
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
 C30A, C31A, C32A, C33A, C34A, C35A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(Au1) = Uanis(Au1A)
Uanis(C1) = Uanis(C1A)
Uanis(N1) = Uanis(N1A)
Uanis(N2) = Uanis(N2A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
5. Others
 Sof(Au1A)=Sof(N1A)=Sof(C1A)=Sof(N2A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25A)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(F1A)=Sof(F2A)=
 Sof(F3A)=1-FVAR(1)
 Sof(Au1)=Sof(N1)=Sof(C1)=Sof(N2)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=
 Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C10A(H10A), C13A(H13A), C22A(H22A),
 C25A(H25A)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C31(H31), C32(H32), C34(H34), C35(H35), C2A(H2A), C3A(H3A), C6A(H6A), C7A(H7A),
  C8A(H8A), C18A(H18A), C19A(H19A), C20A(H20A), C31A(H31A), C32A(H32A),
 C34A(H34A), C35A(H35A)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C26A(H26D,
 H26E,H26F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37783(5) 0.38938(5) 0.25077(3) 0.02005(7) Uani 0.6011(10) 1 d D . P A
1
N1 N 0.5314(3) 0.2049(2) 0.17968(15) 0.0226(5) Uani 0.6011(10) 1 d D . P A 1
C1 C 0.4886(3) 0.2608(2) 0.25246(16) 0.0199(7) Uani 0.6011(10) 1 d D . P A 1
N2 N 0.5199(2) 0.1969(2) 0.32268(15) 0.0213(5) Uani 0.6011(10) 1 d D . P A 1
C2 C 0.5793(3) 0.1020(3) 0.29427(17) 0.0283(6) Uani 0.6011(10) 1 d D . P A 1
H2 H 0.609240 0.044599 0.330952 0.034 Uiso 0.6011(10) 1 calc R U P A 1
C3 C 0.5864(3) 0.1070(3) 0.20397(17) 0.0294(6) Uani 0.6011(10) 1 d D . P A 1
H3 H 0.622286 0.053664 0.164897 0.035 Uiso 0.6011(10) 1 calc R U P A 1
C4 C 0.5289(5) 0.2490(8) 0.0899(3) 0.0225(7) Uani 0.6011(10) 1 d D . P A 1
C5 C 0.6391(6) 0.3284(9) 0.0608(4) 0.0266(7) Uani 0.6011(10) 1 d D . P A 1
C6 C 0.6360(16) 0.3665(15) -0.0271(4) 0.0330(7) Uani 0.6011(10) 1 d D . P A 1
H6 H 0.709547 0.420157 -0.048854 0.040 Uiso 0.6011(10) 1 calc R U P A 1
C7 C 0.5292(12) 0.3283(14) -0.0835(10) 0.0371(17) Uani 0.6011(10) 1 d D . P A 1
H7 H 0.529782 0.354338 -0.143438 0.045 Uiso 0.6011(10) 1 calc R U P A 1
C8 C 0.4213(9) 0.2519(6) -0.0516(3) 0.0304(10) Uani 0.6011(10) 1 d D . P A 1
H8 H 0.347029 0.227448 -0.090090 0.036 Uiso 0.6011(10) 1 calc R U P A 1
C9 C 0.4182(3) 0.2095(6) 0.0353(3) 0.0252(7) Uani 0.6011(10) 1 d D . P A 1
C10 C 0.7565(3) 0.3763(3) 0.1225(2) 0.0325(6) Uani 0.6011(10) 1 d D . P A 1
H10 H 0.744628 0.330381 0.179131 0.039 Uiso 0.6011(10) 1 calc R U P A 1
C11 C 0.8839(16) 0.3556(15) 0.081(2) 0.0590(8) Uani 0.6011(10) 1 d D U P A 1
H11A H 0.881421 0.267533 0.072206 0.089 Uiso 0.6011(10) 1 calc R U P A 1
H11B H 0.957227 0.391606 0.121055 0.089 Uiso 0.6011(10) 1 calc R U P A 1
H11C H 0.894336 0.394513 0.022894 0.089 Uiso 0.6011(10) 1 calc R U P A 1
C12 C 0.7616(5) 0.5122(3) 0.1466(4) 0.0647(11) Uani 0.6011(10) 1 d D . P A 1
H12A H 0.780380 0.560035 0.092836 0.097 Uiso 0.6011(10) 1 calc R U P A 1
H12B H 0.829976 0.540344 0.192268 0.097 Uiso 0.6011(10) 1 calc R U P A 1
H12C H 0.677544 0.523068 0.169949 0.097 Uiso 0.6011(10) 1 calc R U P A 1
C13 C 0.2982(3) 0.1234(2) 0.06763(19) 0.0276(5) Uani 0.6011(10) 1 d D . P A 1
H13 H 0.313134 0.108162 0.132240 0.033 Uiso 0.6011(10) 1 calc R U P A 1
C14 C 0.2778(4) 0.0002(3) 0.0150(3) 0.0413(7) Uani 0.6011(10) 1 d D . P A 1
H14A H 0.207048 -0.057412 0.041281 0.062 Uiso 0.6011(10) 1 calc R U P A 1
H14B H 0.357968 -0.032810 0.017717 0.062 Uiso 0.6011(10) 1 calc R U P A 1
H14C H 0.255398 0.011942 -0.047698 0.062 Uiso 0.6011(10) 1 calc R U P A 1
C15 C 0.1779(3) 0.1829(4) 0.0604(3) 0.0386(7) Uani 0.6011(10) 1 d D . P A 1
H15A H 0.103781 0.130246 0.087255 0.058 Uiso 0.6011(10) 1 calc R U P A 1
H15B H 0.157758 0.193327 -0.002844 0.058 Uiso 0.6011(10) 1 calc R U P A 1
H15C H 0.195525 0.263019 0.092279 0.058 Uiso 0.6011(10) 1 calc R U P A 1
C16 C 0.4993(5) 0.2238(6) 0.4159(2) 0.0212(8) Uani 0.6011(10) 1 d D . P A 1
C17 C 0.5893(6) 0.3114(7) 0.4652(4) 0.0260(7) Uani 0.6011(10) 1 d D . P A 1
C18 C 0.5689(13) 0.3237(9) 0.5568(5) 0.0323(11) Uani 0.6011(10) 1 d D . P A 1
H18 H 0.627918 0.383785 0.591357 0.039 Uiso 0.6011(10) 1 calc R U P A 1
C19 C 0.4673(11) 0.2532(9) 0.6000(7) 0.0306(12) Uani 0.6011(10) 1 d D . P A 1
H19 H 0.459336 0.260234 0.663192 0.037 Uiso 0.6011(10) 1 calc R U P A 1
C20 C 0.3777(13) 0.1721(8) 0.5481(3) 0.0272(9) Uani 0.6011(10) 1 d D . P A 1
H20 H 0.305051 0.125175 0.576188 0.033 Uiso 0.6011(10) 1 calc R U P A 1
C21 C 0.3902(7) 0.1565(8) 0.4557(3) 0.0242(7) Uani 0.6011(10) 1 d D . P A 1
C22 C 0.7079(4) 0.3895(4) 0.4244(5) 0.0415(12) Uani 0.6011(10) 1 d D . P A 1
H22 H 0.685534 0.405549 0.361062 0.050 Uiso 0.6011(10) 1 calc R U P A 1
C23 C 0.8248(4) 0.3253(5) 0.4242(4) 0.0514(11) Uani 0.6011(10) 1 d D . P A 1
H23A H 0.802270 0.247357 0.389699 0.077 Uiso 0.6011(10) 1 calc R U P A 1
H23B H 0.848419 0.309914 0.485959 0.077 Uiso 0.6011(10) 1 calc R U P A 1
H23C H 0.898639 0.377673 0.396738 0.077 Uiso 0.6011(10) 1 calc R U P A 1
C24 C 0.7507(12) 0.5134(6) 0.4762(8) 0.0533(12) Uani 0.6011(10) 1 d D U P A 1
H24A H 0.817763 0.565981 0.442718 0.080 Uiso 0.6011(10) 1 calc R U P A 1
H24B H 0.785982 0.499669 0.535375 0.080 Uiso 0.6011(10) 1 calc R U P A 1
H24C H 0.675725 0.553311 0.483376 0.080 Uiso 0.6011(10) 1 calc R U P A 1
C25 C 0.2824(3) 0.0726(3) 0.4014(3) 0.0299(6) Uani 0.6011(10) 1 d D . P A 1
H25 H 0.316059 0.060171 0.340139 0.036 Uiso 0.6011(10) 1 calc R U P A 1
C26 C 0.2462(5) -0.0535(3) 0.4421(3) 0.0443(9) Uani 0.6011(10) 1 d D . P A 1
H26A H 0.183529 -0.107759 0.402228 0.066 Uiso 0.6011(10) 1 calc R U P A 1
H26B H 0.207322 -0.044990 0.500726 0.066 Uiso 0.6011(10) 1 calc R U P A 1
H26C H 0.324495 -0.088526 0.449536 0.066 Uiso 0.6011(10) 1 calc R U P A 1
C27 C 0.1656(7) 0.1358(10) 0.3908(7) 0.059(2) Uani 0.6011(10) 1 d D . P A 1
H27A H 0.193431 0.214799 0.363090 0.088 Uiso 0.6011(10) 1 calc R U P A 1
H27B H 0.130175 0.149129 0.449868 0.088 Uiso 0.6011(10) 1 calc R U P A 1
H27C H 0.098531 0.083917 0.352642 0.088 Uiso 0.6011(10) 1 calc R U P A 1
C28 C 0.2563(7) 0.5045(7) 0.2459(8) 0.0222(12) Uani 0.6011(10) 1 d D . P A 1
C29 C 0.1817(6) 0.5749(5) 0.2461(7) 0.0217(11) Uani 0.6011(10) 1 d D . P A 1
C30 C 0.1065(5) 0.6700(5) 0.2506(3) 0.0288(3) Uani 0.6011(10) 1 d D U P A 1
C31 C 0.0268(3) 0.6796(3) 0.3224(2) 0.0326(6) Uani 0.6011(10) 1 d D U P A 1
H31 H 0.025317 0.625802 0.370592 0.039 Uiso 0.6011(10) 1 calc R U P A 1
C32 C -0.0512(3) 0.7675(3) 0.3244(3) 0.0367(7) Uani 0.6011(10) 1 d D U P A 1
H32 H -0.106415 0.771154 0.373796 0.044 Uiso 0.6011(10) 1 calc R U P A 1
C33 C -0.0514(5) 0.8497(3) 0.2572(2) 0.0259(8) Uani 0.6011(10) 1 d D U P A 1
C34 C 0.0269(4) 0.8373(4) 0.1853(2) 0.0353(8) Uani 0.6011(10) 1 d D U P A 1
H34 H 0.025157 0.888377 0.135862 0.042 Uiso 0.6011(10) 1 calc R U P A 1
C35 C 0.1084(4) 0.7522(4) 0.1831(2) 0.0410(9) Uani 0.6011(10) 1 d D U P A 1
H35 H 0.165824 0.750571 0.134716 0.049 Uiso 0.6011(10) 1 calc R U P A 1
C36 C -0.1323(5) 0.9437(3) 0.2598(3) 0.0259(8) Uani 0.6011(10) 1 d D . P A 1
F1 F -0.1317(5) 0.9973(5) 0.34170(18) 0.0334(6) Uani 0.6011(10) 1 d D . P A 1
F2 F -0.2585(6) 0.8918(4) 0.2416(5) 0.0345(7) Uani 0.6011(10) 1 d D . P A 1
F3 F -0.0985(3) 1.0304(2) 0.20098(19) 0.0419(6) Uani 0.6011(10) 1 d D . P A 1
Au1A Au 0.40414(6) 0.40743(7) 0.25633(5) 0.02005(7) Uani 0.3989(10) 1 d D . P A
2
N1A N 0.5788(4) 0.2413(3) 0.1855(2) 0.0226(5) Uani 0.3989(10) 1 d D . P A 2
C1A C 0.5271(4) 0.2898(4) 0.2578(2) 0.0199(7) Uani 0.3989(10) 1 d D . P A 2
N2A N 0.5654(4) 0.2315(3) 0.3288(2) 0.0213(5) Uani 0.3989(10) 1 d D . P A 2
C2A C 0.6400(5) 0.1478(4) 0.3015(2) 0.0283(6) Uani 0.3989(10) 1 d D . P A 2
H2A H 0.677730 0.095855 0.338695 0.034 Uiso 0.3989(10) 1 calc R U P A 2
C3A C 0.6489(5) 0.1544(4) 0.2114(2) 0.0294(6) Uani 0.3989(10) 1 d D . P A 2
H3A H 0.694504 0.108172 0.173159 0.035 Uiso 0.3989(10) 1 calc R U P A 2
C4A C 0.5582(9) 0.2667(13) 0.0927(4) 0.0225(7) Uani 0.3989(10) 1 d D . P A 2
C5A C 0.6546(10) 0.3473(14) 0.0498(6) 0.0266(7) Uani 0.3989(10) 1 d D . P A 2
C6A C 0.634(2) 0.366(2) -0.0407(7) 0.0330(7) Uani 0.3989(10) 1 d D . P A 2
H6A H 0.696818 0.420035 -0.072564 0.040 Uiso 0.3989(10) 1 calc R U P A 2
C7A C 0.5211(19) 0.305(2) -0.0836(16) 0.0371(17) Uani 0.3989(10) 1 d D . P A 2
H7A H 0.508178 0.318362 -0.145389 0.045 Uiso 0.3989(10) 1 calc R U P A 2
C8A C 0.4262(15) 0.2263(11) -0.0403(5) 0.0304(10) Uani 0.3989(10) 1 d D . P A 2
H8A H 0.349912 0.186070 -0.072206 0.036 Uiso 0.3989(10) 1 calc R U P A 2
C9A C 0.4429(6) 0.2060(10) 0.0503(5) 0.0252(7) Uani 0.3989(10) 1 d D . P A 2
C10A C 0.7785(5) 0.4144(4) 0.0980(4) 0.0325(6) Uani 0.3989(10) 1 d D . P A 2
H10A H 0.762370 0.411091 0.163796 0.039 Uiso 0.3989(10) 1 calc R U P A 2
C11A C 0.889(2) 0.346(2) 0.079(3) 0.0590(8) Uani 0.3989(10) 1 d D . P A 2
H11D H 0.860958 0.258950 0.092300 0.089 Uiso 0.3989(10) 1 calc R U P A 2
H11E H 0.965024 0.380943 0.117682 0.089 Uiso 0.3989(10) 1 calc R U P A 2
H11F H 0.912945 0.352760 0.016268 0.089 Uiso 0.3989(10) 1 calc R U P A 2
C12A C 0.8090(8) 0.5501(5) 0.0753(6) 0.0647(11) Uani 0.3989(10) 1 d D . P A 2
H12D H 0.824784 0.557030 0.010951 0.097 Uiso 0.3989(10) 1 calc R U P A 2
H12E H 0.886530 0.591517 0.109450 0.097 Uiso 0.3989(10) 1 calc R U P A 2
H12F H 0.735088 0.588280 0.090843 0.097 Uiso 0.3989(10) 1 calc R U P A 2
C13A C 0.3374(4) 0.1193(4) 0.0977(3) 0.0276(5) Uani 0.3989(10) 1 d D . P A 2
H13A H 0.364167 0.117921 0.162232 0.033 Uiso 0.3989(10) 1 calc R U P A 2
C14A C 0.3230(6) -0.0108(4) 0.0563(4) 0.0413(7) Uani 0.3989(10) 1 d D . P A 2
H14D H 0.266726 -0.068392 0.093628 0.062 Uiso 0.3989(10) 1 calc R U P A 2
H14E H 0.408741 -0.033296 0.052984 0.062 Uiso 0.3989(10) 1 calc R U P A 2
H14F H 0.284253 -0.013794 -0.004150 0.062 Uiso 0.3989(10) 1 calc R U P A 2
C15A C 0.2075(5) 0.1634(6) 0.0928(4) 0.0386(7) Uani 0.3989(10) 1 d D . P A 2
H15D H 0.141947 0.107836 0.125390 0.058 Uiso 0.3989(10) 1 calc R U P A 2
H15E H 0.179217 0.164149 0.029972 0.058 Uiso 0.3989(10) 1 calc R U P A 2
H15F H 0.218481 0.246214 0.119990 0.058 Uiso 0.3989(10) 1 calc R U P A 2
C16A C 0.5283(9) 0.2465(10) 0.4207(4) 0.0212(8) Uani 0.3989(10) 1 d D . P A 2
C17A C 0.6131(11) 0.3300(11) 0.4766(7) 0.0260(7) Uani 0.3989(10) 1 d D . P A 2
C18A C 0.580(2) 0.3417(16) 0.5660(8) 0.0323(11) Uani 0.3989(10) 1 d D . P A 2
H18A H 0.634330 0.396035 0.607283 0.039 Uiso 0.3989(10) 1 calc R U P A 2
C19A C 0.4643(18) 0.2716(15) 0.5925(12) 0.0306(12) Uani 0.3989(10) 1 d D . P A
2
H19A H 0.440038 0.281097 0.653015 0.037 Uiso 0.3989(10) 1 calc R U P A 2
C20A C 0.382(2) 0.1887(13) 0.5371(6) 0.0272(9) Uani 0.3989(10) 1 d D . P A 2
H20A H 0.303912 0.143123 0.559593 0.033 Uiso 0.3989(10) 1 calc R U P A 2
C21A C 0.4138(11) 0.1720(14) 0.4477(6) 0.0242(7) Uani 0.3989(10) 1 d D . P A 2
C22A C 0.7346(7) 0.4135(8) 0.4439(8) 0.0415(12) Uani 0.3989(10) 1 d D . P A 2
H22A H 0.725541 0.423834 0.377950 0.050 Uiso 0.3989(10) 1 calc R U P A 2
C23A C 0.8548(7) 0.3584(7) 0.4631(6) 0.0514(11) Uani 0.3989(10) 1 d D . P A 2
H23D H 0.839513 0.273270 0.439912 0.077 Uiso 0.3989(10) 1 calc R U P A 2
H23E H 0.871858 0.360762 0.527987 0.077 Uiso 0.3989(10) 1 calc R U P A 2
H23F H 0.930017 0.405774 0.433776 0.077 Uiso 0.3989(10) 1 calc R U P A 2
C24A C 0.7581(19) 0.5397(10) 0.4930(12) 0.0533(12) Uani 0.3989(10) 1 d D . P A
2
H24D H 0.833754 0.592490 0.468033 0.080 Uiso 0.3989(10) 1 calc R U P A 2
H24E H 0.774200 0.530144 0.557003 0.080 Uiso 0.3989(10) 1 calc R U P A 2
H24F H 0.681318 0.576925 0.485340 0.080 Uiso 0.3989(10) 1 calc R U P A 2
C25A C 0.3243(5) 0.0818(5) 0.3845(4) 0.0299(6) Uani 0.3989(10) 1 d D . P A 2
H25A H 0.368066 0.078979 0.325682 0.036 Uiso 0.3989(10) 1 calc R U P A 2
C26A C 0.2969(8) -0.0481(5) 0.4198(5) 0.0443(9) Uani 0.3989(10) 1 d D . P A 2
H26D H 0.240975 -0.103281 0.376509 0.066 Uiso 0.3989(10) 1 calc R U P A 2
H26E H 0.253178 -0.047673 0.477302 0.066 Uiso 0.3989(10) 1 calc R U P A 2
H26F H 0.379102 -0.076473 0.428177 0.066 Uiso 0.3989(10) 1 calc R U P A 2
C27A C 0.1968(11) 0.1269(16) 0.3687(12) 0.059(2) Uani 0.3989(10) 1 d D . P A 2
H27D H 0.215848 0.210349 0.347017 0.088 Uiso 0.3989(10) 1 calc R U P A 2
H27E H 0.150089 0.126446 0.425065 0.088 Uiso 0.3989(10) 1 calc R U P A 2
H27F H 0.142778 0.072638 0.323878 0.088 Uiso 0.3989(10) 1 calc R U P A 2
C28A C 0.2798(13) 0.5213(12) 0.2556(13) 0.0222(12) Uani 0.3989(10) 1 d D . P A
2
C29A C 0.2060(11) 0.5937(10) 0.2549(12) 0.0217(11) Uani 0.3989(10) 1 d D . P A
2
C30A C 0.1080(6) 0.6688(6) 0.2502(6) 0.0288(3) Uani 0.3989(10) 1 d D . P A 2
C31A C -0.0130(4) 0.6433(4) 0.2902(3) 0.0326(6) Uani 0.3989(10) 1 d D . P A 2
H31A H -0.038389 0.567787 0.318680 0.039 Uiso 0.3989(10) 1 calc R U P A 2
C32A C -0.0977(5) 0.7257(4) 0.2894(4) 0.0367(7) Uani 0.3989(10) 1 d D . P A 2
H32A H -0.178740 0.710652 0.318531 0.044 Uiso 0.3989(10) 1 calc R U P A 2
C33A C -0.0553(7) 0.8311(6) 0.2431(5) 0.0259(8) Uani 0.3989(10) 1 d D . P A 2
C34A C 0.0662(6) 0.8656(6) 0.2064(4) 0.0353(8) Uani 0.3989(10) 1 d D . P A 2
H34A H 0.093021 0.943269 0.181142 0.042 Uiso 0.3989(10) 1 calc R U P A 2
C35A C 0.1468(6) 0.7796(5) 0.2086(4) 0.0410(9) Uani 0.3989(10) 1 d D . P A 2
H35A H 0.229274 0.796731 0.181484 0.049 Uiso 0.3989(10) 1 calc R U P A 2
C36A C -0.1535(9) 0.9180(6) 0.2418(5) 0.0259(8) Uani 0.3989(10) 1 d D . P A 2
F1A F -0.1405(9) 0.9957(8) 0.3147(3) 0.0334(6) Uani 0.3989(10) 1 d D . P A 2
F2A F -0.2820(10) 0.8631(7) 0.2385(9) 0.0345(7) Uani 0.3989(10) 1 d D . P A 2
F3A F -0.1379(4) 0.9915(4) 0.1713(3) 0.0419(6) Uani 0.3989(10) 1 d D . 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 C1 2.0088(19) . ?
Au1 C28 1.974(2) . ?
N1 C1 1.358(2) . ?
N1 C3 1.384(2) . ?
N1 C4 1.445(2) . ?
C1 N2 1.357(2) . ?
N2 C2 1.383(2) . ?
N2 C16 1.442(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(2) . ?
C4 C9 1.398(2) . ?
C5 C6 1.395(2) . ?
C5 C10 1.524(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 C13 1.525(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(3) . ?
C10 C12 1.534(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.534(2) . ?
C13 C15 1.535(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(2) . ?
C16 C21 1.395(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.523(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(2) . ?
C21 C25 1.523(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.533(2) . ?
C22 C24 1.542(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.533(2) . ?
C25 C27 1.533(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.209(3) . ?
C29 C30 1.435(3) . ?
C30 C31 1.384(2) . ?
C30 C35 1.383(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(2) . ?
C33 C34 1.381(2) . ?
C33 C36 1.467(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9500 . ?
C36 F1 1.341(4) . ?
C36 F2 1.358(6) . ?
C36 F3 1.329(5) . ?
Au1A C1A 2.006(2) . ?
Au1A C28A 1.985(3) . ?
N1A C1A 1.356(2) . ?
N1A C3A 1.382(3) . ?
N1A C4A 1.444(3) . ?
C1A N2A 1.356(2) . ?
N2A C2A 1.382(3) . ?
N2A C16A 1.444(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.353(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.397(2) . ?
C4A C9A 1.396(2) . ?
C5A C6A 1.394(3) . ?
C5A C10A 1.523(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.379(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.380(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.393(3) . ?
C9A C13A 1.523(2) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.534(3) . ?
C10A C12A 1.533(3) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.534(2) . ?
C13A C15A 1.534(3) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.398(2) . ?
C16A C21A 1.396(2) . ?
C17A C18A 1.395(3) . ?
C17A C22A 1.524(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.380(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.378(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.396(3) . ?
C21A C25A 1.523(3) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.531(3) . ?
C22A C24A 1.536(3) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.533(3) . ?
C25A C27A 1.533(3) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C29A 1.220(3) . ?
C29A C30A 1.446(3) . ?
C30A C31A 1.394(3) . ?
C30A C35A 1.393(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.393(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.385(3) . ?
C33A C34A 1.386(3) . ?
C33A C36A 1.543(9) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.393(3) . ?
C35A H35A 0.9500 . ?
C36A F1A 1.355(7) . ?
C36A F2A 1.368(9) . ?
C36A F3A 1.349(8) . ?

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
C28 Au1 C1 175.1(2) . . ?
C1 N1 C3 111.23(19) . . ?
C1 N1 C4 123.9(5) . . ?
C3 N1 C4 124.7(5) . . ?
N1 C1 Au1 126.23(16) . . ?
N2 C1 Au1 128.73(16) . . ?
N2 C1 N1 104.27(19) . . ?
C1 N2 C2 111.30(19) . . ?
C1 N2 C16 125.9(4) . . ?
C2 N2 C16 122.8(4) . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C3 H3 126.7 . . ?
C2 C3 N1 106.6(2) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 118.2(3) . . ?
C9 C4 N1 119.0(3) . . ?
C9 C4 C5 122.7(3) . . ?
C4 C5 C10 122.3(4) . . ?
C6 C5 C4 117.1(7) . . ?
C6 C5 C10 120.6(7) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(13) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(13) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(9) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C13 122.4(3) . . ?
C8 C9 C4 117.1(4) . . ?
C8 C9 C13 120.5(4) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 112.1(13) . . ?
C5 C10 C12 109.4(5) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 111.3(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C14 110.4(4) . . ?
C9 C13 C15 110.5(3) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C15 111.5(3) . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 120.5(4) . . ?
C21 C16 N2 118.0(3) . . ?
C21 C16 C17 121.5(4) . . ?
C16 C17 C22 123.5(4) . . ?
C18 C17 C16 116.9(6) . . ?
C18 C17 C22 119.5(5) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 C17 123.4(9) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(10) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(9) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 118.1(5) . . ?
C16 C21 C25 122.4(4) . . ?
C20 C21 C25 119.4(5) . . ?
C17 C22 H22 108.6 . . ?
C17 C22 C23 111.8(5) . . ?
C17 C22 C24 112.0(6) . . ?
C23 C22 H22 108.6 . . ?
C23 C22 C24 107.1(5) . . ?
C24 C22 H22 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C26 111.7(4) . . ?
C21 C25 C27 109.6(7) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C27 C25 C26 112.7(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Au1 177.8(11) . . ?
C28 C29 C30 172.8(7) . . ?
C31 C30 C29 120.4(5) . . ?
C35 C30 C29 121.7(5) . . ?
C35 C30 C31 117.9(3) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C36 122.6(3) . . ?
C34 C33 C32 116.3(4) . . ?
C34 C33 C36 121.1(3) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(4) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C34 120.7(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
F1 C36 C33 111.9(4) . . ?
F1 C36 F2 105.2(5) . . ?
F2 C36 C33 110.2(4) . . ?
F3 C36 C33 113.6(4) . . ?
F3 C36 F1 108.5(3) . . ?
F3 C36 F2 107.1(4) . . ?
C28A Au1A C1A 178.9(6) . . ?
C1A N1A C3A 110.6(3) . . ?
C1A N1A C4A 126.5(7) . . ?
C3A N1A C4A 122.7(7) . . ?
N1A C1A Au1A 126.7(2) . . ?
N1A C1A N2A 104.9(3) . . ?
N2A C1A Au1A 128.0(2) . . ?
C1A N2A C2A 110.9(3) . . ?
C1A N2A C16A 126.0(6) . . ?
C2A N2A C16A 123.0(6) . . ?
N2A C2A H2A 126.7 . . ?
C3A C2A N2A 106.6(3) . . ?
C3A C2A H2A 126.7 . . ?
N1A C3A H3A 126.5 . . ?
C2A C3A N1A 106.9(3) . . ?
C2A C3A H3A 126.5 . . ?
C5A C4A N1A 118.9(5) . . ?
C9A C4A N1A 117.4(5) . . ?
C9A C4A C5A 123.7(4) . . ?
C4A C5A C10A 122.8(6) . . ?
C6A C5A C4A 117.4(10) . . ?
C6A C5A C10A 119.8(10) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.4(19) . . ?
C7A C6A H6A 120.3 . . ?
C6A C7A H7A 118.7 . . ?
C6A C7A C8A 123(2) . . ?
C8A C7A H7A 118.7 . . ?
C7A C8A H8A 120.2 . . ?
C7A C8A C9A 119.7(14) . . ?
C9A C8A H8A 120.2 . . ?
C4A C9A C13A 123.5(5) . . ?
C8A C9A C4A 117.2(7) . . ?
C8A C9A C13A 119.3(7) . . ?
C5A C10A H10A 107.1 . . ?
C5A C10A C11A 109.5(19) . . ?
C5A C10A C12A 111.4(7) . . ?
C11A C10A H10A 107.1 . . ?
C12A C10A H10A 107.1 . . ?
C12A C10A C11A 114.3(9) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A H13A 108.4 . . ?
C9A C13A C14A 110.0(6) . . ?
C9A C13A C15A 110.9(5) . . ?
C14A C13A H13A 108.4 . . ?
C14A C13A C15A 110.7(4) . . ?
C15A C13A H13A 108.4 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A N2A 117.4(7) . . ?
C21A C16A N2A 117.3(6) . . ?
C21A C16A C17A 125.2(6) . . ?
C16A C17A C22A 123.7(8) . . ?
C18A C17A C16A 117.6(10) . . ?
C18A C17A C22A 118.6(9) . . ?
C17A C18A H18A 121.2 . . ?
C19A C18A C17A 117.6(15) . . ?
C19A C18A H18A 121.2 . . ?
C18A C19A H19A 117.8 . . ?
C20A C19A C18A 124.4(18) . . ?
C20A C19A H19A 117.8 . . ?
C19A C20A H20A 120.1 . . ?
C19A C20A C21A 119.7(16) . . ?
C21A C20A H20A 120.1 . . ?
C16A C21A C25A 123.5(7) . . ?
C20A C21A C16A 115.5(9) . . ?
C20A C21A C25A 120.9(9) . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A C23A 110.2(9) . . ?
C17A C22A C24A 111.6(11) . . ?
C23A C22A H22A 109.5 . . ?
C23A C22A C24A 106.5(8) . . ?
C24A C22A H22A 109.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25A 108.1 . . ?
C21A C25A C26A 112.3(8) . . ?
C21A C25A C27A 109.8(11) . . ?
C26A C25A H25A 108.1 . . ?
C26A C25A C27A 110.4(7) . . ?
C27A C25A H25A 108.1 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29A C28A Au1A 178.4(16) . . ?
C28A C29A C30A 173.9(13) . . ?
C31A C30A C29A 125.2(8) . . ?
C35A C30A C29A 114.8(8) . . ?
C35A C30A C31A 119.7(4) . . ?
C30A C31A H31A 119.1 . . ?
C32A C31A C30A 121.8(4) . . ?
C32A C31A H31A 119.1 . . ?
C31A C32A H32A 122.4 . . ?
C33A C32A C31A 115.3(5) . . ?
C33A C32A H32A 122.4 . . ?
C32A C33A C34A 125.9(6) . . ?
C32A C33A C36A 113.5(5) . . ?
C34A C33A C36A 120.3(5) . . ?
C33A C34A H34A 122.0 . . ?
C33A C34A C35A 116.1(6) . . ?
C35A C34A H34A 122.0 . . ?
C30A C35A H35A 119.6 . . ?
C34A C35A C30A 120.9(5) . . ?
C34A C35A H35A 119.6 . . ?
F1A C36A C33A 112.7(7) . . ?
F1A C36A F2A 104.9(8) . . ?
F2A C36A C33A 116.0(7) . . ?
F3A C36A C33A 112.4(6) . . ?
F3A C36A F1A 104.7(6) . . ?
F3A C36A F2A 105.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N2 C2 169.6(2) . . . . ?
Au1 C1 N2 C16 -12.2(5) . . . . ?
N1 C1 N2 C2 -0.8(3) . . . . ?
N1 C1 N2 C16 177.4(3) . . . . ?
N1 C4 C5 C6 177.9(10) . . . . ?
N1 C4 C5 C10 -4.3(13) . . . . ?
N1 C4 C9 C8 -178.4(7) . . . . ?
N1 C4 C9 C13 1.3(11) . . . . ?
C1 N1 C3 C2 -0.6(4) . . . . ?
C1 N1 C4 C5 91.9(8) . . . . ?
C1 N1 C4 C9 -89.0(8) . . . . ?
C1 N2 C2 C3 0.5(4) . . . . ?
C1 N2 C16 C17 -83.6(7) . . . . ?
C1 N2 C16 C21 98.9(8) . . . . ?
N2 C2 C3 N1 0.1(4) . . . . ?
N2 C16 C17 C18 -174.0(8) . . . . ?
N2 C16 C17 C22 4.3(10) . . . . ?
N2 C16 C21 C20 172.7(9) . . . . ?
N2 C16 C21 C25 -10.4(13) . . . . ?
C2 N2 C16 C17 94.4(7) . . . . ?
C2 N2 C16 C21 -83.1(8) . . . . ?
C3 N1 C1 Au1 -169.8(2) . . . . ?
C3 N1 C1 N2 0.9(3) . . . . ?
C3 N1 C4 C5 -82.6(9) . . . . ?
C3 N1 C4 C9 96.4(8) . . . . ?
C4 N1 C1 Au1 15.0(4) . . . . ?
C4 N1 C1 N2 -174.3(3) . . . . ?
C4 N1 C3 C2 174.6(3) . . . . ?
C4 C5 C6 C7 0.3(12) . . . . ?
C4 C5 C10 C11 128.1(10) . . . . ?
C4 C5 C10 C12 -107.9(9) . . . . ?
C4 C9 C13 C14 -114.3(7) . . . . ?
C4 C9 C13 C15 121.8(7) . . . . ?
C5 C4 C9 C8 0.6(11) . . . . ?
C5 C4 C9 C13 -179.6(8) . . . . ?
C5 C6 C7 C8 1.0(19) . . . . ?
C6 C5 C10 C11 -54.1(10) . . . . ?
C6 C5 C10 C12 69.8(8) . . . . ?
C6 C7 C8 C9 -1.6(19) . . . . ?
C7 C8 C9 C4 0.8(13) . . . . ?
C7 C8 C9 C13 -179.0(10) . . . . ?
C8 C9 C13 C14 65.4(7) . . . . ?
C8 C9 C13 C15 -58.4(7) . . . . ?
C9 C4 C5 C6 -1.1(9) . . . . ?
C9 C4 C5 C10 176.7(9) . . . . ?
C10 C5 C6 C7 -177.6(14) . . . . ?
C16 N2 C2 C3 -177.8(3) . . . . ?
C16 C17 C18 C19 1.2(10) . . . . ?
C16 C17 C22 C23 -87.3(8) . . . . ?
C16 C17 C22 C24 152.5(8) . . . . ?
C16 C21 C25 C26 132.0(8) . . . . ?
C16 C21 C25 C27 -102.3(10) . . . . ?
C17 C16 C21 C20 -4.7(13) . . . . ?
C17 C16 C21 C25 172.1(8) . . . . ?
C17 C18 C19 C20 -4.1(15) . . . . ?
C18 C17 C22 C23 91.0(7) . . . . ?
C18 C17 C22 C24 -29.2(9) . . . . ?
C18 C19 C20 C21 2.7(17) . . . . ?
C19 C20 C21 C16 1.6(16) . . . . ?
C19 C20 C21 C25 -175.3(10) . . . . ?
C20 C21 C25 C26 -51.2(11) . . . . ?
C20 C21 C25 C27 74.5(11) . . . . ?
C21 C16 C17 C18 3.4(9) . . . . ?
C21 C16 C17 C22 -178.3(9) . . . . ?
C22 C17 C18 C19 -177.2(11) . . . . ?
C29 C30 C31 C32 -176.6(5) . . . . ?
C29 C30 C35 C34 174.8(5) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C31 C30 C35 C34 -3.5(8) . . . . ?
C31 C32 C33 C34 2.4(7) . . . . ?
C31 C32 C33 C36 -179.1(4) . . . . ?
C32 C33 C34 C35 -4.2(7) . . . . ?
C32 C33 C36 F1 42.4(7) . . . . ?
C32 C33 C36 F2 -74.2(6) . . . . ?
C32 C33 C36 F3 165.7(4) . . . . ?
C33 C34 C35 C30 4.9(8) . . . . ?
C34 C33 C36 F1 -139.2(5) . . . . ?
C34 C33 C36 F2 104.1(6) . . . . ?
C34 C33 C36 F3 -16.0(6) . . . . ?
C35 C30 C31 C32 1.7(8) . . . . ?
C36 C33 C34 C35 177.3(4) . . . . ?
Au1A C1A N2A C2A 173.6(4) . . . . ?
Au1A C1A N2A C16A -2.7(8) . . . . ?
N1A C1A N2A C2A 0.0(6) . . . . ?
N1A C1A N2A C16A -176.2(5) . . . . ?
N1A C4A C5A C6A 177.5(16) . . . . ?
N1A C4A C5A C10A -3(2) . . . . ?
N1A C4A C9A C8A -177.1(12) . . . . ?
N1A C4A C9A C13A 2.3(19) . . . . ?
C1A N1A C3A C2A 0.4(6) . . . . ?
C1A N1A C4A C5A 101.5(13) . . . . ?
C1A N1A C4A C9A -80.0(14) . . . . ?
C1A N2A C2A C3A 0.2(6) . . . . ?
C1A N2A C16A C17A -95.3(11) . . . . ?
C1A N2A C16A C21A 87.8(13) . . . . ?
N2A C2A C3A N1A -0.4(6) . . . . ?
N2A C16A C17A C18A -177.9(13) . . . . ?
N2A C16A C17A C22A 5.9(16) . . . . ?
N2A C16A C21A C20A 179.5(14) . . . . ?
N2A C16A C21A C25A -3(2) . . . . ?
C2A N2A C16A C17A 88.8(11) . . . . ?
C2A N2A C16A C21A -88.0(13) . . . . ?
C3A N1A C1A Au1A -173.9(4) . . . . ?
C3A N1A C1A N2A -0.3(6) . . . . ?
C3A N1A C4A C5A -83.5(14) . . . . ?
C3A N1A C4A C9A 94.9(13) . . . . ?
C4A N1A C1A Au1A 1.5(8) . . . . ?
C4A N1A C1A N2A 175.2(5) . . . . ?
C4A N1A C3A C2A -175.2(5) . . . . ?
C4A C5A C6A C7A 0.0(17) . . . . ?
C4A C5A C10A C11A 98.0(19) . . . . ?
C4A C5A C10A C12A -134.6(13) . . . . ?
C4A C9A C13A C14A -115.9(12) . . . . ?
C4A C9A C13A C15A 121.4(11) . . . . ?
C5A C4A C9A C8A 1.3(19) . . . . ?
C5A C4A C9A C13A -179.3(13) . . . . ?
C5A C6A C7A C8A 0(3) . . . . ?
C6A C5A C10A C11A -82.4(17) . . . . ?
C6A C5A C10A C12A 44.9(14) . . . . ?
C6A C7A C8A C9A 0(3) . . . . ?
C7A C8A C9A C4A -1(2) . . . . ?
C7A C8A C9A C13A 179.6(16) . . . . ?
C8A C9A C13A C14A 63.5(11) . . . . ?
C8A C9A C13A C15A -59.2(11) . . . . ?
C9A C4A C5A C6A -0.8(14) . . . . ?
C9A C4A C5A C10A 178.7(15) . . . . ?
C10A C5A C6A C7A -180(2) . . . . ?
C16A N2A C2A C3A 176.6(5) . . . . ?
C16A C17A C18A C19A -1.1(15) . . . . ?
C16A C17A C22A C23A -98.4(13) . . . . ?
C16A C17A C22A C24A 143.5(13) . . . . ?
C16A C21A C25A C26A 126.4(14) . . . . ?
C16A C21A C25A C27A -110.4(16) . . . . ?
C17A C16A C21A C20A 3(2) . . . . ?
C17A C16A C21A C25A -179.8(14) . . . . ?
C17A C18A C19A C20A 2(3) . . . . ?
C18A C17A C22A C23A 85.4(12) . . . . ?
C18A C17A C22A C24A -32.7(15) . . . . ?
C18A C19A C20A C21A 0(3) . . . . ?
C19A C20A C21A C16A -2(3) . . . . ?
C19A C20A C21A C25A -179.5(16) . . . . ?
C20A C21A C25A C26A -56.5(18) . . . . ?
C20A C21A C25A C27A 66.7(18) . . . . ?
C21A C16A C17A C18A -1.3(14) . . . . ?
C21A C16A C17A C22A -177.5(15) . . . . ?
C22A C17A C18A C19A 175.3(17) . . . . ?
C29A C30A C31A C32A 174.1(10) . . . . ?
C29A C30A C35A C34A -174.4(9) . . . . ?
C30A C31A C32A C33A 2.6(9) . . . . ?
C31A C30A C35A C34A 0.0(12) . . . . ?
C31A C32A C33A C34A -6.7(11) . . . . ?
C31A C32A C33A C36A 178.5(6) . . . . ?
C32A C33A C34A C35A 7.1(12) . . . . ?
C32A C33A C36A F1A 86.4(9) . . . . ?
C32A C33A C36A F2A -34.5(11) . . . . ?
C32A C33A C36A F3A -155.6(6) . . . . ?
C33A C34A C35A C30A -3.4(10) . . . . ?
C34A C33A C36A F1A -88.7(10) . . . . ?
C34A C33A C36A F2A 150.4(9) . . . . ?
C34A C33A C36A F3A 29.3(10) . . . . ?
C35A C30A C31A C32A 0.4(11) . . . . ?
C36A C33A C34A C35A -178.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_exptl_absorpt_spherical_max 0.692
_oxdiff_exptl_absorpt_spherical_min 0.683
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2282630'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H8 Au F6, C27 H37 N2'
_chemical_formula_sum            'C45 H45 Au F6 N2'
_chemical_formula_weight         924.79

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'
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'

_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                   19.8123(3)
_cell_length_b                   12.4220(2)
_cell_length_c                   17.1873(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.4140(10)
_cell_angle_gamma                90
_cell_volume                     4036.07(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9052
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      32.65
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.706
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1825
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            154358
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         33.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15386
_reflns_number_gt                12409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0590
0.00 -1.00 0.00 0.0650
1.00 0.00 0.00 0.0260
-1.00 0.00 0.00 0.0370
-1.00 -1.00 2.00 0.1000
1.00 1.00 -2.00 0.1230
0.00 1.00 2.00 0.0860
0.00 -1.00 -2.00 0.1220
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_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)+(0.0198P)²+4.0498P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15386
_refine_ls_number_parameters     588
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_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 0.88269(2) 0.71683(2) 0.50413(2) 0.02816(3) Uani 1 1 d . . . . .
C1 C 0.77955(11) 0.72484(18) 0.48773(12) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.71595(11) 0.72168(17) 0.47506(12) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.64032(11) 0.71671(17) 0.45617(11) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.60804(11) 0.64857(18) 0.49906(13) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.636478 0.605093 0.541874 0.035 Uiso 1 1 calc R U . . .
C5 C 0.53514(12) 0.64365(18) 0.47993(14) 0.0313(4) Uani 1 1 d . . . . .
H5 H 0.513729 0.597851 0.510019 0.038 Uiso 1 1 calc R U . . .
C6 C 0.49360(10) 0.70551(18) 0.41696(14) 0.0309(4) Uani 1 1 d D . . . .
C7 C 0.52467(12) 0.77294(19) 0.37289(14) 0.0326(4) Uani 1 1 d . . . . .
H7 H 0.495822 0.815004 0.329403 0.039 Uiso 1 1 calc R U . . .
C8 C 0.59767(11) 0.77882(19) 0.39235(13) 0.0304(4) Uani 1 1 d . . . . .
H8 H 0.618818 0.825113 0.362299 0.037 Uiso 1 1 calc R U . . .
C9 C 0.41501(14) 0.7015(5) 0.4012(4) 0.0325(12) Uani 0.430(3) 1 d D . P A 1
F1 F 0.3918(3) 0.7943(4) 0.4253(3) 0.040(2) Uani 0.430(3) 1 d D U P A 1
F2 F 0.3810(4) 0.6921(10) 0.3207(4) 0.0370(13) Uani 0.430(3) 1 d D U P A 1
F3 F 0.3903(7) 0.6214(7) 0.4381(8) 0.0400(13) Uani 0.430(3) 1 d D U P A 1
C9A C 0.41458(15) 0.7121(8) 0.3838(6) 0.0325(12) Uani 0.306(3) 1 d D . P A 2
F1A F 0.3874(5) 0.8082(7) 0.3958(5) 0.040(2) Uani 0.306(3) 1 d D . P A 2
F2A F 0.3867(7) 0.6902(14) 0.3037(6) 0.0370(13) Uani 0.306(3) 1 d D . P A 2
F3A F 0.3873(10) 0.6397(10) 0.4246(10) 0.0400(13) Uani 0.306(3) 1 d D . P A 2
C9B C 0.4163(2) 0.7020(12) 0.4093(8) 0.0325(12) Uani 0.207(3) 1 d D . P A 3
F1B F 0.3992(9) 0.7824(12) 0.4529(8) 0.040(2) Uani 0.207(3) 1 d D . P A 3
F2B F 0.3777(8) 0.7166(10) 0.3308(8) 0.0370(13) Uani 0.207(3) 1 d D . P A 3
F3B F 0.3954(15) 0.6078(13) 0.4337(16) 0.0400(13) Uani 0.207(3) 1 d D . P A 3
C9C C 0.4150(3) 0.722(3) 0.3907(18) 0.0325(12) Uani 0.057(3) 1 d D . P A 4
F1C F 0.384(3) 0.819(2) 0.380(3) 0.040(2) Uani 0.057(3) 1 d D . P A 4
F2C F 0.394(3) 0.674(4) 0.3169(19) 0.0370(13) Uani 0.057(3) 1 d D . P A 4
F3C F 0.387(2) 0.665(3) 0.441(2) 0.0400(13) Uani 0.057(3) 1 d D . P A 4
C10 C 0.98555(12) 0.69995(19) 0.52288(14) 0.0336(5) Uani 1 1 d . . . . .
C11 C 1.04887(12) 0.68367(19) 0.54100(13) 0.0318(4) Uani 1 1 d . . . . .
C12 C 1.12364(11) 0.66599(17) 0.56428(12) 0.0273(4) Uani 1 1 d . . . . .
C13 C 1.15353(12) 0.58539(17) 0.52816(12) 0.0286(4) Uani 1 1 d . . . . .
H13 H 1.123650 0.540116 0.487787 0.034 Uiso 1 1 calc R U . . .
C14 C 1.22617(11) 0.57078(17) 0.55054(12) 0.0272(4) Uani 1 1 d . . . . .
H14 H 1.245928 0.516560 0.524997 0.033 Uiso 1 1 calc R U . . .
C15 C 1.26988(10) 0.63554(16) 0.61032(12) 0.0268(4) Uani 1 1 d D . . . .
C16 C 1.24142(12) 0.71469(18) 0.64827(14) 0.0320(4) Uani 1 1 d . . . . .
H16 H 1.271592 0.758148 0.689781 0.038 Uiso 1 1 calc R U . . .
C17 C 1.16894(12) 0.72997(17) 0.62536(14) 0.0307(4) Uani 1 1 d . . . . .
H17 H 1.149573 0.784326 0.651215 0.037 Uiso 1 1 calc R U . . .
C18 C 1.34841(15) 0.6197(6) 0.6351(6) 0.0335(6) Uani 0.307(3) 1 d D . P B 1
F4 F 1.3799(10) 0.6344(10) 0.7158(6) 0.0389(12) Uani 0.307(3) 1 d D U P B 1
F5 F 1.3675(4) 0.5186(5) 0.6220(5) 0.0368(13) Uani 0.307(3) 1 d D U P B 1
F6 F 1.3800(5) 0.6882(7) 0.5960(6) 0.0431(17) Uani 0.307(3) 1 d D U P B 1
C18A C 1.34890(13) 0.6271(4) 0.6361(4) 0.0335(6) Uani 0.453(3) 1 d D . P B 2
F4A F 1.3767(6) 0.6138(6) 0.7175(4) 0.0389(12) Uani 0.453(3) 1 d D . P B 2
F5A F 1.3715(2) 0.5441(4) 0.5998(3) 0.0368(13) Uani 0.453(3) 1 d D . P B 2
F6A F 1.3793(3) 0.7159(4) 0.6161(4) 0.0431(17) Uani 0.453(3) 1 d D . P B 2
C18B C 1.3471(2) 0.6093(10) 0.6319(7) 0.0335(6) Uani 0.116(3) 1 d D . P B 3
F4B F 1.3854(8) 0.6633(11) 0.6988(8) 0.0389(12) Uani 0.116(3) 1 d D . P B 3
F5B F 1.3627(9) 0.5035(9) 0.6437(10) 0.0368(13) Uani 0.116(3) 1 d D . P B 3
F6B F 1.3764(7) 0.6389(14) 0.5736(8) 0.0431(17) Uani 0.116(3) 1 d D . P B 3
C18C C 1.34872(17) 0.6318(12) 0.6289(8) 0.0335(6) Uani 0.124(3) 1 d D . P B 4
F4C F 1.3737(9) 0.5840(12) 0.7026(8) 0.0389(12) Uani 0.124(3) 1 d D . P B 4
F5C F 1.3737(9) 0.5752(14) 0.5764(9) 0.0368(13) Uani 0.124(3) 1 d D . P B 4
F6C F 1.3790(11) 0.7302(12) 0.6413(12) 0.0431(17) Uani 0.124(3) 1 d D . P B 4
N1 N 0.25991(8) 0.17608(12) 0.27252(9) 0.0189(3) Uani 1 1 d . . . . .
C19 C 0.22410(9) 0.15541(14) 0.32538(10) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.232204 0.187725 0.377471 0.022 Uiso 1 1 calc R U . . .
N2 N 0.17504(8) 0.08168(13) 0.29256(9) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.17938(11) 0.05488(16) 0.21605(11) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.150620 0.004243 0.179393 0.029 Uiso 1 1 calc R U . . .
C21 C 0.23228(10) 0.11432(15) 0.20329(11) 0.0223(3) Uani 1 1 d . . . . .
H21 H 0.247525 0.113771 0.155884 0.027 Uiso 1 1 calc R U . . .
C22 C 0.31347(10) 0.25883(15) 0.28249(11) 0.0205(3) Uani 1 1 d . . . . .
C23 C 0.38483(10) 0.22881(15) 0.30876(11) 0.0221(3) Uani 1 1 d . . . . .
C24 C 0.43420(11) 0.31179(17) 0.31810(13) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.483272 0.295415 0.336319 0.032 Uiso 1 1 calc R U . . .
C25 C 0.41265(12) 0.41782(17) 0.30116(13) 0.0294(4) Uani 1 1 d . . . . .
H25 H 0.447061 0.473183 0.308441 0.035 Uiso 1 1 calc R U . . .
C26 C 0.34162(12) 0.44349(16) 0.27383(13) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.327905 0.516339 0.261653 0.035 Uiso 1 1 calc R U . . .
C27 C 0.28973(11) 0.36471(15) 0.26377(12) 0.0243(4) Uani 1 1 d . . . . .
C28 C 0.40766(11) 0.11241(16) 0.32788(13) 0.0258(4) Uani 1 1 d . . . . .
H28 H 0.369874 0.065657 0.292128 0.031 Uiso 1 1 calc R U . . .
C29 C 0.47637(13) 0.0862(2) 0.3094(2) 0.0474(7) Uani 1 1 d . . . . .
H29A H 0.485240 0.008597 0.315251 0.071 Uiso 1 1 calc R U . . .
H29B H 0.515529 0.124994 0.347673 0.071 Uiso 1 1 calc R U . . .
H29C H 0.472566 0.108253 0.253540 0.071 Uiso 1 1 calc R U . . .
C30 C 0.41344(16) 0.0847(2) 0.41650(15) 0.0424(6) Uani 1 1 d . . . . .
H30A H 0.424051 0.007873 0.426015 0.064 Uiso 1 1 calc R U . . .
H30B H 0.368545 0.101097 0.426937 0.064 Uiso 1 1 calc R U . . .
H30C H 0.451405 0.127288 0.453222 0.064 Uiso 1 1 calc R U . . .
C31 C 0.21185(12) 0.39447(17) 0.23504(14) 0.0304(4) Uani 1 1 d . . . . .
H31 H 0.183981 0.326053 0.224383 0.036 Uiso 1 1 calc R U . . .
C32 C 0.19263(13) 0.45883(19) 0.15549(15) 0.0377(5) Uani 1 1 d . . . . .
H32A H 0.141626 0.472885 0.137420 0.057 Uiso 1 1 calc R U . . .
H32B H 0.205631 0.417488 0.113560 0.057 Uiso 1 1 calc R U . . .
H32C H 0.218345 0.527336 0.164540 0.057 Uiso 1 1 calc R U . . .
C33 C 0.19165(16) 0.4555(3) 0.30217(18) 0.0524(7) Uani 1 1 d . . . . .
H33A H 0.140998 0.472205 0.283634 0.079 Uiso 1 1 calc R U . . .
H33B H 0.218845 0.522514 0.314522 0.079 Uiso 1 1 calc R U . . .
H33C H 0.202173 0.410774 0.351332 0.079 Uiso 1 1 calc R U . . .
C34 C 0.12501(10) 0.04055(15) 0.33201(10) 0.0202(3) Uani 1 1 d . . . . .
C35 C 0.14773(10) -0.04182(15) 0.38903(11) 0.0216(3) Uani 1 1 d . . . . .
C36 C 0.09960(11) -0.07641(16) 0.42896(12) 0.0253(4) Uani 1 1 d . . . . .
H36 H 0.112795 -0.131772 0.468781 0.030 Uiso 1 1 calc R U . . .
C37 C 0.03306(11) -0.03091(16) 0.41111(12) 0.0253(4) Uani 1 1 d . . . . .
H37 H 0.001224 -0.054998 0.439188 0.030 Uiso 1 1 calc R U . . .
C38 C 0.01212(10) 0.04928(16) 0.35291(12) 0.0245(4) Uani 1 1 d . . . . .
H38 H -0.034009 0.079021 0.341410 0.029 Uiso 1 1 calc R U . . .
C39 C 0.05772(10) 0.08721(16) 0.31079(11) 0.0225(3) Uani 1 1 d D . . . .
C40 C 0.21995(11) -0.09441(17) 0.40675(12) 0.0262(4) Uani 1 1 d . . . . .
H40 H 0.244437 -0.061637 0.369390 0.031 Uiso 1 1 calc R U . . .
C41 C 0.21203(13) -0.21481(19) 0.38834(18) 0.0407(5) Uani 1 1 d . . . . .
H41A H 0.258974 -0.247833 0.400614 0.061 Uiso 1 1 calc R U . . .
H41B H 0.186308 -0.225553 0.330574 0.061 Uiso 1 1 calc R U . . .
H41C H 0.185723 -0.248312 0.422017 0.061 Uiso 1 1 calc R U . . .
C42 C 0.26529(13) -0.0724(2) 0.49446(14) 0.0412(6) Uani 1 1 d . . . . .
H42A H 0.312337 -0.103976 0.503396 0.062 Uiso 1 1 calc R U . . .
H42B H 0.242774 -0.104657 0.532458 0.062 Uiso 1 1 calc R U . . .
H42C H 0.269785 0.005461 0.503660 0.062 Uiso 1 1 calc R U . . .
C43 C 0.0335(2) 0.17020(18) 0.24317(14) 0.0261(4) Uani 0.880(5) 1 d D . P C 1
H43 H 0.075043 0.189355 0.224323 0.031 Uiso 0.880(5) 1 calc R U P C 1
C44 C -0.02322(19) 0.1226(3) 0.17092(17) 0.0501(10) Uani 0.880(5) 1 d D . P C 1
H44A H -0.037317 0.176097 0.127152 0.075 Uiso 0.880(5) 1 calc R U P C 1
H44B H -0.064443 0.102208 0.187992 0.075 Uiso 0.880(5) 1 calc R U P C 1
H44C H -0.004387 0.058699 0.151111 0.075 Uiso 0.880(5) 1 calc R U P C 1
C45 C 0.0069(3) 0.2731(3) 0.27234(19) 0.0514(10) Uani 0.880(5) 1 d D . P C 1
H45A H -0.005693 0.325621 0.227765 0.077 Uiso 0.880(5) 1 calc R U P C 1
H45B H 0.044147 0.303019 0.318429 0.077 Uiso 0.880(5) 1 calc R U P C 1
H45C H -0.034879 0.256876 0.289604 0.077 Uiso 0.880(5) 1 calc R U P C 1
C43A C 0.0343(13) 0.1770(12) 0.2484(10) 0.0261(4) Uani 0.120(5) 1 d D . P C 2
H43A H 0.061027 0.166416 0.208028 0.031 Uiso 0.120(5) 1 calc R U P C 2
C44A C -0.0438(13) 0.174(2) 0.2000(13) 0.0501(10) Uani 0.120(5) 1 d D . P C 2
H44D H -0.055393 0.235625 0.163233 0.075 Uiso 0.120(5) 1 calc R U P C 2
H44E H -0.072469 0.175842 0.237655 0.075 Uiso 0.120(5) 1 calc R U P C 2
H44F H -0.053909 0.106954 0.168070 0.075 Uiso 0.120(5) 1 calc R U P C 2
C45A C 0.0520(16) 0.2902(15) 0.2825(14) 0.0514(10) Uani 0.120(5) 1 d D . P C 2
H45D H 0.040848 0.342162 0.237497 0.077 Uiso 0.120(5) 1 calc R U P C 2
H45E H 0.102449 0.294488 0.312524 0.077 Uiso 0.120(5) 1 calc R U P C 2
H45F H 0.024000 0.306859 0.319294 0.077 Uiso 0.120(5) 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 C10 1.977(2) . ?
Au1 C1 1.980(2) . ?
C1 C2 1.213(3) . ?
C2 C3 1.436(3) . ?
C3 C4 1.397(3) . ?
C3 C8 1.399(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 C9B 1.499(3) . ?
C6 C9C 1.499(3) . ?
C6 C9 1.499(3) . ?
C6 C9A 1.499(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 F3 1.349(2) . ?
C9 F2 1.350(2) . ?
C9 F1 1.351(2) . ?
C9A F3A 1.350(2) . ?
C9A F2A 1.350(2) . ?
C9A F1A 1.351(2) . ?
C9B F3B 1.349(2) . ?
C9B F2B 1.350(2) . ?
C9B F1B 1.350(2) . ?
C9C F3C 1.350(2) . ?
C9C F2C 1.350(2) . ?
C9C F1C 1.350(2) . ?
C10 C11 1.216(3) . ?
C11 C12 1.431(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.405(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 C18A 1.498(3) . ?
C15 C18 1.498(3) . ?
C15 C18C 1.498(3) . ?
C15 C18B 1.499(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 F6 1.350(2) . ?
C18 F5 1.350(2) . ?
C18 F4 1.351(2) . ?
C18A F5A 1.349(2) . ?
C18A F6A 1.350(2) . ?
C18A F4A 1.352(2) . ?
C18B F6B 1.350(2) . ?
C18B F5B 1.351(2) . ?
C18B F4B 1.351(2) . ?
C18C F5C 1.350(2) . ?
C18C F6C 1.350(2) . ?
C18C F4C 1.351(2) . ?
N1 C19 1.334(2) . ?
N1 C21 1.384(2) . ?
N1 C22 1.450(2) . ?
C19 N2 1.332(2) . ?
C19 H19 0.9500 . ?
N2 C20 1.384(2) . ?
N2 C34 1.451(2) . ?
C20 C21 1.352(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 C27 1.401(3) . ?
C23 C24 1.397(3) . ?
C23 C28 1.521(3) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C31 1.518(3) . ?
C28 C29 1.522(3) . ?
C28 C30 1.532(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.530(3) . ?
C31 C32 1.530(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.395(3) . ?
C34 C39 1.398(3) . ?
C35 C36 1.399(3) . ?
C35 C40 1.518(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(3) . ?
C38 H38 0.9500 . ?
C39 C43 1.520(3) . ?
C39 C43A 1.520(4) . ?
C40 C41 1.527(3) . ?
C40 C42 1.531(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(3) . ?
C43 C45 1.523(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43A C45A 1.523(4) . ?
C43A C44A 1.523(4) . ?
C43A H43A 1.0000 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?

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
C10 Au1 C1 176.58(9) . . ?
C2 C1 Au1 174.84(19) . . ?
C1 C2 C3 177.3(2) . . ?
C4 C3 C8 118.90(19) . . ?
C4 C3 C2 121.22(19) . . ?
C8 C3 C2 119.86(19) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.34(19) . . ?
C5 C6 C9B 114.0(6) . . ?
C7 C6 C9B 125.3(6) . . ?
C5 C6 C9C 129.2(11) . . ?
C7 C6 C9C 110.2(11) . . ?
C5 C6 C9 117.8(3) . . ?
C7 C6 C9 121.8(3) . . ?
C5 C6 C9A 129.6(5) . . ?
C7 C6 C9A 110.0(4) . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
F3 C9 F2 106.1(7) . . ?
F3 C9 F1 106.3(5) . . ?
F2 C9 F1 106.1(5) . . ?
F3 C9 C6 116.3(8) . . ?
F2 C9 C6 111.1(5) . . ?
F1 C9 C6 110.3(4) . . ?
F3A C9A F2A 106.9(9) . . ?
F3A C9A F1A 105.7(8) . . ?
F2A C9A F1A 105.9(8) . . ?
F3A C9A C6 107.6(11) . . ?
F2A C9A C6 116.0(9) . . ?
F1A C9A C6 114.1(7) . . ?
F3B C9B F2B 107.0(11) . . ?
F3B C9B F1B 108.5(11) . . ?
F2B C9B F1B 107.2(9) . . ?
F3B C9B C6 113.4(16) . . ?
F2B C9B C6 110.0(10) . . ?
F1B C9B C6 110.4(11) . . ?
F3C C9C F2C 107.6(15) . . ?
F3C C9C F1C 106.9(14) . . ?
F2C C9C F1C 105.9(14) . . ?
F3C C9C C6 109(2) . . ?
F2C C9C C6 103(3) . . ?
F1C C9C C6 124(3) . . ?
C11 C10 Au1 173.6(2) . . ?
C10 C11 C12 178.5(3) . . ?
C13 C12 C17 118.39(19) . . ?
C13 C12 C11 121.7(2) . . ?
C17 C12 C11 119.9(2) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.76(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.50(18) . . ?
C14 C15 C18A 123.0(2) . . ?
C16 C15 C18A 116.5(2) . . ?
C14 C15 C18 120.0(4) . . ?
C16 C15 C18 119.5(4) . . ?
C14 C15 C18C 121.4(5) . . ?
C16 C15 C18C 117.7(6) . . ?
C14 C15 C18B 115.0(5) . . ?
C16 C15 C18B 124.5(5) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
F6 C18 F5 107.9(6) . . ?
F6 C18 F4 106.6(8) . . ?
F5 C18 F4 103.3(7) . . ?
F6 C18 C15 111.9(7) . . ?
F5 C18 C15 113.2(5) . . ?
F4 C18 C15 113.3(11) . . ?
F5A C18A F6A 105.7(4) . . ?
F5A C18A F4A 107.3(6) . . ?
F6A C18A F4A 106.7(5) . . ?
F5A C18A C15 112.3(3) . . ?
F6A C18A C15 112.0(4) . . ?
F4A C18A C15 112.4(7) . . ?
F6B C18B F5B 104.3(9) . . ?
F6B C18B F4B 103.9(10) . . ?
F5B C18B F4B 108.1(9) . . ?
F6B C18B C15 113.0(8) . . ?
F5B C18B C15 114.8(10) . . ?
F4B C18B C15 111.9(10) . . ?
F5C C18C F6C 110.0(11) . . ?
F5C C18C F4C 107.0(10) . . ?
F6C C18C F4C 103.3(10) . . ?
F5C C18C C15 116.2(11) . . ?
F6C C18C C15 113.0(12) . . ?
F4C C18C C15 106.3(10) . . ?
C19 N1 C21 108.94(15) . . ?
C19 N1 C22 125.12(15) . . ?
C21 N1 C22 125.59(15) . . ?
N2 C19 N1 108.26(15) . . ?
N2 C19 H19 125.9 . . ?
N1 C19 H19 125.9 . . ?
C19 N2 C20 108.84(15) . . ?
C19 N2 C34 123.93(15) . . ?
C20 N2 C34 127.21(15) . . ?
C21 C20 N2 107.12(16) . . ?
C21 C20 H20 126.4 . . ?
N2 C20 H20 126.4 . . ?
C20 C21 N1 106.84(16) . . ?
C20 C21 H21 126.6 . . ?
N1 C21 H21 126.6 . . ?
C23 C22 C27 124.14(17) . . ?
C23 C22 N1 118.81(16) . . ?
C27 C22 N1 117.04(17) . . ?
C24 C23 C22 116.45(18) . . ?
C24 C23 C28 121.58(18) . . ?
C22 C23 C28 121.95(17) . . ?
C25 C24 C23 121.01(19) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.57(19) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.29(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 116.52(19) . . ?
C26 C27 C31 120.67(18) . . ?
C22 C27 C31 122.80(17) . . ?
C23 C28 C29 112.62(18) . . ?
C23 C28 C30 110.94(17) . . ?
C29 C28 C30 110.7(2) . . ?
C23 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 110.2(2) . . ?
C27 C31 C32 112.00(18) . . ?
C33 C31 C32 111.32(19) . . ?
C27 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 124.69(17) . . ?
C35 C34 N2 117.69(16) . . ?
C39 C34 N2 117.62(16) . . ?
C34 C35 C36 116.49(18) . . ?
C34 C35 C40 122.89(16) . . ?
C36 C35 C40 120.61(17) . . ?
C37 C36 C35 120.70(18) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.97(18) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 121.08(18) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C34 116.04(17) . . ?
C38 C39 C43 121.3(2) . . ?
C34 C39 C43 122.6(2) . . ?
C38 C39 C43A 120.3(11) . . ?
C34 C39 C43A 123.6(10) . . ?
C35 C40 C41 110.34(17) . . ?
C35 C40 C42 111.15(17) . . ?
C41 C40 C42 111.9(2) . . ?
C35 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C44 110.3(2) . . ?
C39 C43 C45 112.3(2) . . ?
C44 C43 C45 110.6(3) . . ?
C39 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C43A C45A 114.9(14) . . ?
C39 C43A C44A 114.2(15) . . ?
C45A C43A C44A 108.4(15) . . ?
C39 C43A H43A 106.2 . . ?
C45A C43A H43A 106.2 . . ?
C44A C43A H43A 106.2 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?

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
C8 C3 C4 C5 -1.1(3) . . . . ?
C2 C3 C4 C5 -179.42(19) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C4 C5 C6 C9B -173.2(6) . . . . ?
C4 C5 C6 C9C -173.5(17) . . . . ?
C4 C5 C6 C9 -177.1(3) . . . . ?
C4 C5 C6 C9A 178.4(5) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C9B C6 C7 C8 171.8(6) . . . . ?
C9C C6 C7 C8 174.1(14) . . . . ?
C9 C6 C7 C8 176.4(3) . . . . ?
C9A C6 C7 C8 -179.2(4) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
C2 C3 C8 C7 178.8(2) . . . . ?
C5 C6 C9 F3 -13.5(8) . . . . ?
C7 C6 C9 F3 169.7(7) . . . . ?
C5 C6 C9 F2 -135.1(6) . . . . ?
C7 C6 C9 F2 48.1(7) . . . . ?
C5 C6 C9 F1 107.6(5) . . . . ?
C7 C6 C9 F1 -69.3(6) . . . . ?
C5 C6 C9A F3A -3.1(11) . . . . ?
C7 C6 C9A F3A 175.6(8) . . . . ?
C5 C6 C9A F2A -122.7(10) . . . . ?
C7 C6 C9A F2A 56.0(10) . . . . ?
C5 C6 C9A F1A 113.7(7) . . . . ?
C7 C6 C9A F1A -67.5(8) . . . . ?
C5 C6 C9B F3B -30.5(12) . . . . ?
C7 C6 C9B F3B 156.9(12) . . . . ?
C5 C6 C9B F2B -150.3(8) . . . . ?
C7 C6 C9B F2B 37.1(12) . . . . ?
C5 C6 C9B F1B 91.6(10) . . . . ?
C7 C6 C9B F1B -81.1(11) . . . . ?
C5 C6 C9C F3C 1(3) . . . . ?
C7 C6 C9C F3C -172.7(17) . . . . ?
C5 C6 C9C F2C -113(2) . . . . ?
C7 C6 C9C F2C 73.4(17) . . . . ?
C5 C6 C9C F1C 128(2) . . . . ?
C7 C6 C9C F1C -46(2) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C11 C12 C13 C14 178.86(19) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C18A -178.1(3) . . . . ?
C13 C14 C15 C18 179.6(4) . . . . ?
C13 C14 C15 C18C -172.3(7) . . . . ?
C13 C14 C15 C18B 177.5(5) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C18A C15 C16 C17 177.5(3) . . . . ?
C18 C15 C16 C17 179.7(4) . . . . ?
C18C C15 C16 C17 171.9(7) . . . . ?
C18B C15 C16 C17 -177.9(6) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C13 C12 C17 C16 1.0(3) . . . . ?
C11 C12 C17 C16 -179.5(2) . . . . ?
C14 C15 C18 F6 96.5(6) . . . . ?
C16 C15 C18 F6 -84.2(8) . . . . ?
C14 C15 C18 F5 -25.7(9) . . . . ?
C16 C15 C18 F5 153.6(6) . . . . ?
C14 C15 C18 F4 -143.0(7) . . . . ?
C16 C15 C18 F4 36.3(8) . . . . ?
C14 C15 C18A F5A -5.3(6) . . . . ?
C16 C15 C18A F5A 176.2(4) . . . . ?
C14 C15 C18A F6A 113.5(4) . . . . ?
C16 C15 C18A F6A -65.0(5) . . . . ?
C14 C15 C18A F4A -126.4(4) . . . . ?
C16 C15 C18A F4A 55.2(5) . . . . ?
C14 C15 C18B F6B 72.9(11) . . . . ?
C16 C15 C18B F6B -110.0(10) . . . . ?
C14 C15 C18B F5B -46.5(11) . . . . ?
C16 C15 C18B F5B 130.6(9) . . . . ?
C14 C15 C18B F4B -170.2(8) . . . . ?
C16 C15 C18B F4B 6.9(11) . . . . ?
C14 C15 C18C F5C 10.0(14) . . . . ?
C16 C15 C18C F5C -162.8(9) . . . . ?
C14 C15 C18C F6C 138.5(9) . . . . ?
C16 C15 C18C F6C -34.3(12) . . . . ?
C14 C15 C18C F4C -108.9(9) . . . . ?
C16 C15 C18C F4C 78.3(10) . . . . ?
C21 N1 C19 N2 0.7(2) . . . . ?
C22 N1 C19 N2 174.15(16) . . . . ?
N1 C19 N2 C20 -0.4(2) . . . . ?
N1 C19 N2 C34 -178.89(16) . . . . ?
C19 N2 C20 C21 -0.1(2) . . . . ?
C34 N2 C20 C21 178.39(18) . . . . ?
N2 C20 C21 N1 0.5(2) . . . . ?
C19 N1 C21 C20 -0.7(2) . . . . ?
C22 N1 C21 C20 -174.15(17) . . . . ?
C19 N1 C22 C23 101.5(2) . . . . ?
C21 N1 C22 C23 -86.0(2) . . . . ?
C19 N1 C22 C27 -79.3(2) . . . . ?
C21 N1 C22 C27 93.1(2) . . . . ?
C27 C22 C23 C24 1.5(3) . . . . ?
N1 C22 C23 C24 -179.40(16) . . . . ?
C27 C22 C23 C28 -179.70(18) . . . . ?
N1 C22 C23 C28 -0.6(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C28 C23 C24 C25 -179.39(19) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C25 C26 C27 C31 178.95(19) . . . . ?
C23 C22 C27 C26 -1.1(3) . . . . ?
N1 C22 C27 C26 179.80(17) . . . . ?
C23 C22 C27 C31 179.71(18) . . . . ?
N1 C22 C27 C31 0.6(3) . . . . ?
C24 C23 C28 C29 -33.1(3) . . . . ?
C22 C23 C28 C29 148.2(2) . . . . ?
C24 C23 C28 C30 91.7(2) . . . . ?
C22 C23 C28 C30 -87.0(2) . . . . ?
C26 C27 C31 C33 -70.6(3) . . . . ?
C22 C27 C31 C33 108.5(2) . . . . ?
C26 C27 C31 C32 53.9(3) . . . . ?
C22 C27 C31 C32 -127.0(2) . . . . ?
C19 N2 C34 C35 -82.7(2) . . . . ?
C20 N2 C34 C35 99.1(2) . . . . ?
C19 N2 C34 C39 96.6(2) . . . . ?
C20 N2 C34 C39 -81.6(2) . . . . ?
C39 C34 C35 C36 -2.2(3) . . . . ?
N2 C34 C35 C36 177.04(16) . . . . ?
C39 C34 C35 C40 176.49(18) . . . . ?
N2 C34 C35 C40 -4.3(3) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C40 C35 C36 C37 -178.01(18) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C34 -0.9(3) . . . . ?
C37 C38 C39 C43 176.14(19) . . . . ?
C37 C38 C39 C43A -178.7(9) . . . . ?
C35 C34 C39 C38 2.3(3) . . . . ?
N2 C34 C39 C38 -176.95(16) . . . . ?
C35 C34 C39 C43 -174.72(19) . . . . ?
N2 C34 C39 C43 6.0(3) . . . . ?
C35 C34 C39 C43A 180.0(10) . . . . ?
N2 C34 C39 C43A 0.7(10) . . . . ?
C34 C35 C40 C41 -119.9(2) . . . . ?
C36 C35 C40 C41 58.7(2) . . . . ?
C34 C35 C40 C42 115.4(2) . . . . ?
C36 C35 C40 C42 -66.0(3) . . . . ?
C38 C39 C43 C44 -66.3(3) . . . . ?
C34 C39 C43 C44 110.5(3) . . . . ?
C38 C39 C43 C45 57.5(4) . . . . ?
C34 C39 C43 C45 -125.6(3) . . . . ?
C38 C39 C43A C45A 91(2) . . . . ?
C34 C39 C43A C45A -87(2) . . . . ?
C38 C39 C43A C44A -35(2) . . . . ?
C34 C39 C43A C44A 147.1(14) . . . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_3b
_audit_block_doi                 10.5517/ccdc.csd.cc2gm85k
_database_code_depnum_ccdc_archive 'CCDC 2282628'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3qi02672h 2024
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Au N3, C H2 Cl2'
_chemical_formula_sum            'C38 H48 Au Cl2 N3'
_chemical_formula_weight         814.66

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8463(11)
_cell_length_b                   15.2509(12)
_cell_length_c                   17.2099(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.158(3)
_cell_angle_gamma                90
_cell_volume                     3631.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9659
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      31.30
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    4.228
_shelx_estimated_absorpt_T_min   0.448
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3385
_exptl_absorpt_correction_T_max  0.4942
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            62921
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6443
_reflns_number_gt                5030
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_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)+(0.0712P)²+17.0803P] 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         6443
_refine_ls_number_parameters     429
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.184
_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 0.40037(2) 0.56390(2) 0.28291(2) 0.02705(13) Uani 1 1 d . . . . .
N1 N 0.2384(5) 0.4330(4) 0.2484(4) 0.0243(14) Uani 1 1 d . . . . .
N2 N 0.3660(5) 0.3673(5) 0.2899(4) 0.0264(15) Uani 1 1 d . . . . .
N3 N 0.7266(6) 1.0609(5) 0.2536(4) 0.0406(19) Uani 1 1 d . . . . .
C1 C 0.3319(6) 0.4474(5) 0.2742(4) 0.0263(18) Uani 1 1 d . . . . .
C2 C 0.2972(6) 0.3031(6) 0.2765(5) 0.0283(18) Uani 1 1 d . . . . .
H2 H 0.305332 0.241863 0.284305 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2159(6) 0.3442(5) 0.2501(5) 0.0277(18) Uani 1 1 d . . . . .
H3 H 0.155717 0.317838 0.235618 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1730(6) 0.4988(5) 0.2170(5) 0.0280(18) Uani 1 1 d . . . . .
C5 C 0.1628(6) 0.5048(6) 0.1360(5) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.0944(8) 0.5649(6) 0.1065(6) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.082847 0.569099 0.051819 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0440(7) 0.6175(6) 0.1546(6) 0.048(3) Uani 1 1 d . . . . .
H7 H -0.000742 0.658763 0.132889 0.058 Uiso 1 1 calc R U . . .
C8 C 0.0568(7) 0.6120(6) 0.2337(6) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.020222 0.648920 0.265989 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1236(7) 0.5523(6) 0.2681(6) 0.034(2) Uani 1 1 d D . . . .
C10 C 0.2208(7) 0.4489(6) 0.0826(5) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.264264 0.411092 0.116099 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2851(9) 0.5067(8) 0.0344(6) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.328746 0.469833 0.005023 0.087 Uiso 1 1 calc R U . . .
H11B H 0.323080 0.545786 0.068850 0.087 Uiso 1 1 calc R U . . .
H11C H 0.244769 0.541821 -0.001864 0.087 Uiso 1 1 calc R U . . .
C12 C 0.1574(9) 0.3876(7) 0.0313(6) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.198646 0.346709 0.003722 0.075 Uiso 1 1 calc R U . . .
H12B H 0.119189 0.422443 -0.006548 0.075 Uiso 1 1 calc R U . . .
H12C H 0.113839 0.354477 0.064006 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1348(14) 0.5529(18) 0.3567(6) 0.037(4) Uani 0.62(3) 1 d D . P A 1
H13 H 0.176938 0.501986 0.371735 0.045 Uiso 0.62(3) 1 calc DR U P A 1
C14 C 0.1898(17) 0.6379(18) 0.3848(18) 0.043(4) Uani 0.62(3) 1 d D U P A 1
H14A H 0.209754 0.631726 0.439772 0.065 Uiso 0.62(3) 1 calc R U P A 1
H14B H 0.146984 0.688766 0.378329 0.065 Uiso 0.62(3) 1 calc R U P A 1
H14C H 0.247075 0.646330 0.353844 0.065 Uiso 0.62(3) 1 calc R U P A 1
C15 C 0.0362(17) 0.5393(17) 0.3973(15) 0.057(6) Uani 0.62(3) 1 d D . P A 1
H15A H 0.048775 0.522598 0.451696 0.085 Uiso 0.62(3) 1 calc R U P A 1
H15B H -0.000713 0.492752 0.370420 0.085 Uiso 0.62(3) 1 calc R U P A 1
H15C H -0.000972 0.593958 0.394976 0.085 Uiso 0.62(3) 1 calc R U P A 1
C13A C 0.152(3) 0.540(3) 0.3540(7) 0.037(4) Uani 0.38(3) 1 d D . P A 2
H13A H 0.210307 0.501799 0.359865 0.045 Uiso 0.38(3) 1 calc DR U P A 2
C14A C 0.172(3) 0.628(3) 0.394(3) 0.043(4) Uani 0.38(3) 1 d D . P A 2
H14D H 0.197792 0.618601 0.446602 0.065 Uiso 0.38(3) 1 calc R U P A 2
H14E H 0.111051 0.661610 0.395694 0.065 Uiso 0.38(3) 1 calc R U P A 2
H14F H 0.218286 0.661813 0.364102 0.065 Uiso 0.38(3) 1 calc R U P A 2
C15A C 0.068(3) 0.502(3) 0.398(3) 0.057(6) Uani 0.38(3) 1 d D . P A 2
H15D H 0.086158 0.498519 0.453446 0.085 Uiso 0.38(3) 1 calc R U P A 2
H15E H 0.054058 0.442520 0.378188 0.085 Uiso 0.38(3) 1 calc R U P A 2
H15F H 0.011122 0.538812 0.390078 0.085 Uiso 0.38(3) 1 calc R U P A 2
C16 C 0.4596(6) 0.3503(5) 0.3310(5) 0.0282(19) Uani 1 1 d . . . . .
C17 C 0.5421(6) 0.3358(6) 0.2890(5) 0.0297(19) Uani 1 1 d . . . . .
C18 C 0.6285(7) 0.3228(5) 0.3318(6) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.686728 0.314767 0.305224 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6310(7) 0.3213(6) 0.4120(6) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.690597 0.311723 0.439906 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5475(7) 0.3338(6) 0.4522(5) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.550157 0.331758 0.507414 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4586(7) 0.3494(5) 0.4124(5) 0.0307(19) Uani 1 1 d . . . . .
C22 C 0.5402(6) 0.3353(6) 0.1998(5) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.474463 0.315686 0.181060 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5574(8) 0.4272(6) 0.1667(6) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.554989 0.424585 0.109792 0.066 Uiso 1 1 calc R U . . .
H23B H 0.620898 0.448609 0.185177 0.066 Uiso 1 1 calc R U . . .
H23C H 0.507099 0.467163 0.184110 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6143(7) 0.2719(7) 0.1664(6) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.605911 0.270189 0.109649 0.067 Uiso 1 1 calc R U . . .
H24B H 0.604583 0.213068 0.187606 0.067 Uiso 1 1 calc R U . . .
H24C H 0.679822 0.292091 0.180730 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3677(7) 0.3640(6) 0.4561(5) 0.0316(19) Uani 1 1 d . . . . .
H25 H 0.311984 0.363150 0.417402 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3699(8) 0.4544(6) 0.4946(6) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.305750 0.468234 0.513403 0.066 Uiso 1 1 calc R U . . .
H26B H 0.388352 0.498617 0.456646 0.066 Uiso 1 1 calc R U . . .
H26C H 0.417133 0.454170 0.538513 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3504(8) 0.2923(6) 0.5156(5) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.286494 0.300144 0.537187 0.068 Uiso 1 1 calc R U . . .
H27B H 0.400108 0.295761 0.557606 0.068 Uiso 1 1 calc R U . . .
H27C H 0.353591 0.234803 0.490392 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4713(6) 0.6784(5) 0.2895(5) 0.0296(18) Uani 1 1 d . U . . .
C29 C 0.5139(7) 0.7460(6) 0.2845(5) 0.037(2) Uani 1 1 d . . . . .
C30 C 0.5697(6) 0.8262(6) 0.2782(5) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.6074(6) 0.8507(6) 0.2074(5) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.597787 0.813236 0.163700 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6583(6) 0.9275(6) 0.1990(5) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.681765 0.942409 0.149509 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6759(6) 0.9843(6) 0.2622(5) 0.0315(19) Uani 1 1 d . . . . .
C34 C 0.6374(7) 0.9596(6) 0.3330(5) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.646894 0.996703 0.376978 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5864(7) 0.8832(6) 0.3404(5) 0.036(2) Uani 1 1 d . . . . .
H35 H 0.561648 0.868719 0.389485 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7779(8) 1.0772(7) 0.1848(6) 0.045(2) Uani 1 1 d . . . . .
H36A H 0.816937 1.130438 0.191791 0.067 Uiso 1 1 calc R U . . .
H36B H 0.731744 1.085153 0.140783 0.067 Uiso 1 1 calc R U . . .
H36C H 0.820183 1.027376 0.174602 0.067 Uiso 1 1 calc R U . . .
C37 C 0.7568(7) 1.1134(6) 0.3216(5) 0.036(2) Uani 1 1 d . . . . .
H37A H 0.812867 1.149229 0.309025 0.054 Uiso 1 1 calc R U . . .
H37B H 0.774280 1.074350 0.365140 0.054 Uiso 1 1 calc R U . . .
H37C H 0.703590 1.151659 0.336102 0.054 Uiso 1 1 calc R U . . .
C38 C 0.0112(8) 0.1703(13) 0.4199(12) 0.054(5) Uani 0.557(4) 1 d D . P B 1
H38A H 0.030376 0.110533 0.436897 0.065 Uiso 0.557(4) 1 calc R U P B 1
H38B H -0.013860 0.166736 0.365401 0.065 Uiso 0.557(4) 1 calc R U P B 1
Cl1 Cl -0.0796(4) 0.2091(4) 0.4787(3) 0.0564(10) Uani 0.557(4) 1 d D . P B 1
Cl2 Cl 0.1120(5) 0.2391(5) 0.4252(5) 0.0735(14) Uani 0.557(4) 1 d D U P B 1
C39 C 0.0805(17) 0.2217(9) 0.4186(19) 0.054(5) Uani 0.443(4) 1 d D . P B 2
H39A H 0.074890 0.219895 0.361072 0.065 Uiso 0.443(4) 1 calc R U P B 2
H39B H 0.141118 0.191520 0.435181 0.065 Uiso 0.443(4) 1 calc R U P B 2
Cl3 Cl 0.0852(5) 0.3307(4) 0.4496(4) 0.0564(10) Uani 0.443(4) 1 d D . P B 2
Cl4 Cl -0.0176(7) 0.1670(6) 0.4570(5) 0.0735(14) Uani 0.443(4) 1 d D . 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
Au1 C28 2.004(8) . ?
Au1 C1 2.017(8) . ?
N1 C1 1.370(11) . ?
N1 C3 1.390(10) . ?
N1 C4 1.443(10) . ?
N2 C1 1.334(10) . ?
N2 C2 1.379(11) . ?
N2 C16 1.476(10) . ?
N3 C33 1.373(11) . ?
N3 C36 1.425(13) . ?
N3 C37 1.466(12) . ?
C2 C3 1.352(12) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.397(12) . ?
C4 C5 1.398(12) . ?
C5 C6 1.399(13) . ?
C5 C10 1.508(13) . ?
C6 C7 1.365(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(13) . ?
C8 H8 0.9500 . ?
C9 C13 1.528(14) . ?
C9 C13A 1.528(14) . ?
C10 C11 1.521(14) . ?
C10 C12 1.540(13) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.570(15) . ?
C13 C15 1.571(15) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13A C14A 1.53(3) . ?
C13A C15A 1.53(3) . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.391(12) . ?
C16 C21 1.401(12) . ?
C17 C18 1.396(12) . ?
C17 C22 1.535(12) . ?
C18 C19 1.380(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(12) . ?
C20 H20 0.9500 . ?
C21 C25 1.507(13) . ?
C22 C23 1.535(13) . ?
C22 C24 1.536(13) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(12) . ?
C25 C26 1.529(13) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.193(12) . ?
C29 C30 1.453(13) . ?
C30 C35 1.391(12) . ?
C30 C31 1.394(13) . ?
C31 C32 1.378(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(13) . ?
C34 C35 1.371(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Cl2 1.746(11) . ?
C38 Cl1 1.747(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 Cl4 1.745(11) . ?
C39 Cl3 1.746(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 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
C28 Au1 C1 178.3(3) . . ?
C1 N1 C3 111.1(7) . . ?
C1 N1 C4 125.5(7) . . ?
C3 N1 C4 123.2(7) . . ?
C1 N2 C2 112.3(7) . . ?
C1 N2 C16 123.8(7) . . ?
C2 N2 C16 123.0(7) . . ?
C33 N3 C36 120.7(8) . . ?
C33 N3 C37 120.7(7) . . ?
C36 N3 C37 115.5(8) . . ?
N2 C1 N1 104.0(7) . . ?
N2 C1 Au1 129.0(6) . . ?
N1 C1 Au1 127.0(6) . . ?
C3 C2 N2 106.8(8) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C2 C3 N1 105.9(7) . . ?
C2 C3 H3 127.0 . . ?
N1 C3 H3 127.0 . . ?
C9 C4 C5 123.7(8) . . ?
C9 C4 N1 119.1(8) . . ?
C5 C4 N1 117.2(7) . . ?
C4 C5 C6 116.5(9) . . ?
C4 C5 C10 122.3(8) . . ?
C6 C5 C10 121.2(8) . . ?
C7 C6 C5 121.2(9) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.2(9) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.9(9) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.3(9) . . ?
C4 C9 C13 126.7(12) . . ?
C8 C9 C13 117.0(12) . . ?
C4 C9 C13A 115.1(16) . . ?
C8 C9 C13A 128.6(17) . . ?
C5 C10 C11 110.0(8) . . ?
C5 C10 C12 112.8(8) . . ?
C11 C10 C12 111.8(8) . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 110.0(18) . . ?
C9 C13 C15 112.7(14) . . ?
C14 C13 C15 113.1(16) . . ?
C9 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C15 C13 H13 106.9 . . ?
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 . . ?
C14A C13A C15A 104(3) . . ?
C14A C13A C9 111(3) . . ?
C15A C13A C9 111(3) . . ?
C14A C13A H13A 110.2 . . ?
C15A C13A H13A 110.2 . . ?
C9 C13A H13A 110.2 . . ?
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 . . ?
C17 C16 C21 123.8(8) . . ?
C17 C16 N2 120.1(7) . . ?
C21 C16 N2 116.1(8) . . ?
C16 C17 C18 116.9(8) . . ?
C16 C17 C22 122.5(7) . . ?
C18 C17 C22 120.6(8) . . ?
C19 C18 C17 121.3(9) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.9(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.6(9) . . ?
C16 C21 C25 122.5(8) . . ?
C20 C21 C25 120.9(8) . . ?
C23 C22 C17 111.6(7) . . ?
C23 C22 C24 108.7(8) . . ?
C17 C22 C24 113.0(8) . . ?
C23 C22 H22 107.7 . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 112.7(8) . . ?
C21 C25 C26 110.2(8) . . ?
C27 C25 C26 110.9(7) . . ?
C21 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Au1 172.6(8) . . ?
C28 C29 C30 177.5(10) . . ?
C35 C30 C31 116.6(8) . . ?
C35 C30 C29 122.8(8) . . ?
C31 C30 C29 120.6(8) . . ?
C32 C31 C30 122.0(8) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 121.1(9) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
N3 C33 C34 122.3(8) . . ?
N3 C33 C32 121.0(8) . . ?
C34 C33 C32 116.6(8) . . ?
C35 C34 C33 121.6(9) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C30 122.1(9) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl2 C38 Cl1 111.0(12) . . ?
Cl2 C38 H38A 109.4 . . ?
Cl1 C38 H38A 109.4 . . ?
Cl2 C38 H38B 109.4 . . ?
Cl1 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
Cl4 C39 Cl3 111.1(13) . . ?
Cl4 C39 H39A 109.4 . . ?
Cl3 C39 H39A 109.4 . . ?
Cl4 C39 H39B 109.4 . . ?
Cl3 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?

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
C2 N2 C1 N1 -1.2(9) . . . . ?
C16 N2 C1 N1 -170.1(7) . . . . ?
C2 N2 C1 Au1 -179.8(6) . . . . ?
C16 N2 C1 Au1 11.4(12) . . . . ?
C3 N1 C1 N2 1.2(9) . . . . ?
C4 N1 C1 N2 -173.8(7) . . . . ?
C3 N1 C1 Au1 179.8(6) . . . . ?
C4 N1 C1 Au1 4.8(12) . . . . ?
C1 N2 C2 C3 0.8(10) . . . . ?
C16 N2 C2 C3 169.8(7) . . . . ?
N2 C2 C3 N1 0.0(9) . . . . ?
C1 N1 C3 C2 -0.7(9) . . . . ?
C4 N1 C3 C2 174.4(7) . . . . ?
C1 N1 C4 C9 -81.8(11) . . . . ?
C3 N1 C4 C9 103.7(9) . . . . ?
C1 N1 C4 C5 98.5(9) . . . . ?
C3 N1 C4 C5 -76.0(10) . . . . ?
C9 C4 C5 C6 -3.8(13) . . . . ?
N1 C4 C5 C6 175.9(8) . . . . ?
C9 C4 C5 C10 177.0(8) . . . . ?
N1 C4 C5 C10 -3.3(12) . . . . ?
C4 C5 C6 C7 3.0(14) . . . . ?
C10 C5 C6 C7 -177.8(9) . . . . ?
C5 C6 C7 C8 -1.6(16) . . . . ?
C6 C7 C8 C9 0.8(16) . . . . ?
C5 C4 C9 C8 3.1(13) . . . . ?
N1 C4 C9 C8 -176.6(8) . . . . ?
C5 C4 C9 C13 -176.6(13) . . . . ?
N1 C4 C9 C13 3.7(16) . . . . ?
C5 C4 C9 C13A -175(2) . . . . ?
N1 C4 C9 C13A 6(2) . . . . ?
C7 C8 C9 C4 -1.5(13) . . . . ?
C7 C8 C9 C13 178.3(12) . . . . ?
C7 C8 C9 C13A 176(2) . . . . ?
C4 C5 C10 C11 -116.9(10) . . . . ?
C6 C5 C10 C11 63.9(12) . . . . ?
C4 C5 C10 C12 117.5(9) . . . . ?
C6 C5 C10 C12 -61.6(12) . . . . ?
C4 C9 C13 C14 107.6(16) . . . . ?
C8 C9 C13 C14 -72.1(16) . . . . ?
C4 C9 C13 C15 -125.2(15) . . . . ?
C8 C9 C13 C15 55.1(19) . . . . ?
C4 C9 C13A C14A 131(2) . . . . ?
C8 C9 C13A C14A -46(4) . . . . ?
C4 C9 C13A C15A -113(3) . . . . ?
C8 C9 C13A C15A 69(4) . . . . ?
C1 N2 C16 C17 -94.2(10) . . . . ?
C2 N2 C16 C17 98.1(10) . . . . ?
C1 N2 C16 C21 86.2(10) . . . . ?
C2 N2 C16 C21 -81.5(10) . . . . ?
C21 C16 C17 C18 -2.3(13) . . . . ?
N2 C16 C17 C18 178.2(7) . . . . ?
C21 C16 C17 C22 178.6(8) . . . . ?
N2 C16 C17 C22 -0.9(12) . . . . ?
C16 C17 C18 C19 2.2(13) . . . . ?
C22 C17 C18 C19 -178.7(8) . . . . ?
C17 C18 C19 C20 -0.7(13) . . . . ?
C18 C19 C20 C21 -0.9(14) . . . . ?
C17 C16 C21 C20 0.8(12) . . . . ?
N2 C16 C21 C20 -179.7(7) . . . . ?
C17 C16 C21 C25 -179.0(8) . . . . ?
N2 C16 C21 C25 0.6(12) . . . . ?
C19 C20 C21 C16 0.9(12) . . . . ?
C19 C20 C21 C25 -179.3(8) . . . . ?
C16 C17 C22 C23 89.3(10) . . . . ?
C18 C17 C22 C23 -89.8(10) . . . . ?
C16 C17 C22 C24 -147.8(8) . . . . ?
C18 C17 C22 C24 33.2(11) . . . . ?
C16 C21 C25 C27 128.1(9) . . . . ?
C20 C21 C25 C27 -51.7(11) . . . . ?
C16 C21 C25 C26 -107.5(9) . . . . ?
C20 C21 C25 C26 72.8(10) . . . . ?
C35 C30 C31 C32 -0.4(13) . . . . ?
C29 C30 C31 C32 178.1(8) . . . . ?
C30 C31 C32 C33 1.2(14) . . . . ?
C36 N3 C33 C34 169.8(9) . . . . ?
C37 N3 C33 C34 10.5(14) . . . . ?
C36 N3 C33 C32 -11.8(14) . . . . ?
C37 N3 C33 C32 -171.1(9) . . . . ?
C31 C32 C33 N3 -179.9(9) . . . . ?
C31 C32 C33 C34 -1.5(13) . . . . ?
N3 C33 C34 C35 179.5(9) . . . . ?
C32 C33 C34 C35 1.0(14) . . . . ?
C33 C34 C35 C30 -0.2(15) . . . . ?
C31 C30 C35 C34 -0.1(14) . . . . ?
C29 C30 C35 C34 -178.5(9) . . . . ?

_refine_diff_density_max         2.602
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.230

####################################################################### 
# 
# 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_MG-81-A
_audit_block_doi                 10.5517/ccdc.csd.cc2hxv6h
_database_code_depnum_ccdc_archive 'CCDC 2321627'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3qi02672h 2024
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-12-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_MG-81-A             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.013 Ang.  
RESPONSE: This is likely due to rather large thermal ellipsoids and due
 to the disorder of both crystallographically non-equivalent molecules
 of the complex
;
# end Validation Reply Form
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Au N3'
_chemical_formula_sum            'C34 H40 Au N3'
_chemical_formula_weight         687.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H40AuNC3
_chemical_oxdiff_usercomment     MG-81-A
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.44412(8)
_cell_length_b                   17.19895(11)
_cell_length_c                   14.80376(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.9726(6)
_cell_angle_gamma                90
_cell_volume                     3129.61(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    72175
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      77.1620
_cell_measurement_theta_min      3.0030
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    9.011
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.0639
-2 1 2 0.0601
-1 1 -2 0.0606
-1 1 1 0.0580
2 -1 -2 0.0643
1 1 -2 0.0569
-1 2 2 0.0535
1 -2 1 0.0645
-1 -1 2 0.0604
1 1 -1 0.0621
0 -1 1 0.0522
1 0 0 0.0740
0 -2 1 0.0469
-1 0 0 0.0570
0 1 -2 0.0484
0 -2 -1 0.0369
0 2 1 0.0453
1 1 0 0.0705
1 3 1 0.0561
3 1 2 0.0801
1 0 -3 0.0532
-1 0 3 0.0570

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 -0.9995 -0.9992 -0.0519 -0.1319 0.1027
-1.9992 0.9994 1.9982 0.0649 0.2800 -0.1265
-0.9989 1.0003 -1.9993 -0.1963 -0.0431 -0.1893
-0.9996 0.9995 0.9992 0.0519 0.1319 -0.1027
1.9992 -0.9994 -1.9982 -0.0649 -0.2800 0.1265
0.9998 1.0000 -1.9983 -0.0568 -0.2226 -0.0841
-0.9998 1.9988 1.9989 0.1737 0.1740 -0.1528
0.9991 -1.9996 0.9996 0.0746 0.0010 0.2394
-0.9998 -1.0000 1.9983 0.0568 0.2226 0.0841
0.9996 0.9997 -0.9988 0.0260 -0.1643 -0.0552
-0.0002 -0.9999 0.9993 0.0438 0.0746 0.1078
0.9994 -0.0001 0.0005 0.0698 -0.0898 0.0526
-0.0003 -1.9995 0.9991 0.0048 0.0908 0.1868
-0.9994 0.0001 -0.0005 -0.0698 0.0898 -0.0526
0.0005 1.0001 -1.9988 -0.1266 -0.1329 -0.1367
0.0002 -1.9989 -0.9999 -0.1607 -0.0259 0.1291
-0.0002 1.9989 0.9999 0.1607 0.0259 -0.1291
0.9994 0.9995 0.0007 0.1087 -0.1060 -0.0263
0.9992 2.9984 1.0006 0.2694 -0.0801 -0.1554
2.9977 0.9986 2.0007 0.4138 -0.1689 0.1366
1.0000 0.0007 -2.9980 -0.1785 -0.2648 -0.0340
-1.0000 -0.0007 2.9980 0.1785 0.2648 0.0340

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.864
_diffrn_reflns_theta_min         3.022
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   5.00   0.50    0.25    --  -48.70  37.00  55.00   94
  2  ω   -120.00 -44.00   0.50    0.25    --  -48.70 -37.00-100.00  152
  3  ω    -12.00  32.00   0.50    0.25    --   48.70 -37.00-100.00   88
  4  ω     56.00  81.00   0.50    0.25    --   48.70  37.00  55.00   50
  5  ω    -40.00 -15.00   0.50    1.00    --  -86.25  37.00  55.00   50
  6  ω   -141.00-116.00   0.50    1.00    --  -86.25 -37.00-100.00   50
  7  ω     97.00 174.00   0.50    1.00    --  107.75  37.00  55.00  154
  8  ω   -120.00 -39.00   0.50    0.25    --  -48.70 -42.00  90.90  162
  9  ω   -111.00 -73.00   0.50    0.25    --  -48.70-125.00  30.00   76
 10  ω    -63.00 -13.00   0.50    0.25    --  -48.70 125.00  60.00  100
 11  ω    -52.00 -27.00   0.50    0.25    --  -48.70 -77.00 120.00   50
 12  ω   -118.00 -40.00   0.50    0.25    --  -48.70 -38.00-180.00  156
 13  ω   -110.00 -84.00   0.50    0.25    --  -48.70 -77.00 120.00   52
 14  ω    -24.00  26.00   0.50    0.25    --   48.70 -19.00 120.00  100
 15  ω     33.00  80.00   0.50    0.25    --   48.70  77.00 120.00   94
 16  ω    -90.00 -64.00   0.50    1.00    --  -86.25 -77.00 128.70   52
 17  ω    -47.00 -15.00   0.50    1.00    --  -86.25  45.00-120.00   64
 18  ω   -157.00-126.00   0.50    1.00    --  -86.25 -72.00 102.75   62
 19  ω    -90.00 -64.00   0.50    1.00    --  -86.25 -77.00 150.00   52
 20  ω    -90.00 -64.00   0.50    1.00    --  -86.25 -77.00-180.00   52
 21  ω    -92.00 -66.00   0.50    1.00    --  -86.25 -74.00 159.78   52
 22  ω    -91.00 -65.00   0.50    1.00    --  -86.25 -77.00 173.65   52
 23  ω    -92.00 -66.00   0.50    1.00    --  -86.25 -73.00 138.28   52
 24  ω    -93.00 -67.00   0.50    1.00    --  -86.25 -70.00 155.94   52
 25  ω    -95.00 -70.00   0.50    1.00    --  -86.25 -72.00-140.38   50
 26  ω   -105.00 -66.00   0.50    1.00    --  -86.25 -72.00 102.75   78
 27  ω    -92.00 -66.00   0.50    1.00    --  -86.25 -72.00 132.53   52
 28  ω    -95.00 -66.00   0.50    1.00    --  -86.25 -72.00-176.97   58
 29  ω   -153.00-127.00   0.50    1.00    --  -86.25 -72.00-140.38   52
 30  ω   -101.00 -66.00   0.50    1.00    --  -86.25 -73.00-163.06   70
 31  ω    -92.00 -66.00   0.50    1.00    --  -86.25 -74.00 155.51   52
 32  ω     93.00 119.00   0.50    1.00    --  107.75  61.00-150.00   52
 33  ω     89.00 131.00   0.50    1.00    --  107.75  77.00  90.00   84
 34  ω     98.00 123.00   0.50    1.00    --  107.75  45.00-120.00   50
 35  ω     73.00 102.00   0.50    1.00    --  107.75   4.00-143.31   58
 36  ω    153.00 178.00   0.50    1.00    --  107.75  77.00  90.00   50
 37  ω    126.00 163.00   0.50    1.00    --  107.75 125.00 -30.00   74
 38  ω     95.00 144.00   0.50    1.00    --  107.75 125.00 120.00   98
 39  ω    100.00 126.00   0.50    1.00    --  107.75  45.00-180.00   52
 40  ω    111.00 137.00   0.50    1.00    --  107.75  61.00 -90.00   52
 41  ω    144.00 177.00   0.50    1.00    --  107.75  77.00-180.00   66
 42  ω     86.00 111.00   0.50    1.00    --  107.75  77.00-180.00   50
 43  ω    144.00 174.00   0.50    1.00    --  107.75  77.00 150.00   60
 44  ω    112.00 138.00   0.50    1.00    --  107.75  30.00-180.00   52
 45  ω     37.00  67.00   0.50    1.00    --  107.75 -61.00 120.00   60
 46  ω     36.00  61.00   0.50    1.00    --  107.75 -54.00  62.09   50
 47  ω     86.00 112.00   0.50    1.00    --  107.75  77.00 150.00   52
 48  ω     45.00  71.00   0.50    1.00    --  107.75 -77.00  90.00   52
 49  ω     44.00  72.00   0.50    1.00    --  107.75 -77.00  30.00   56
 50  ω    146.00 172.00   0.50    1.00    --  107.75  77.00-150.00   52
 51  ω     42.00  67.00   0.50    1.00    --  107.75 -61.00-180.00   50
 52  ω     94.00 142.00   0.50    1.00    --  107.75  61.00-180.00   96
 53  ω     56.00  83.00   0.50    1.00    --  107.75-109.00-161.91   54
 54  ω     44.00  69.00   0.50    1.00    --  107.75 -61.00 -90.00   50
 55  ω     43.00  73.00   0.50    1.00    --  107.75 -62.00-148.14   60
 56  ω     70.00  96.00   0.50    1.00    --  107.75 -77.00 120.00   52
 57  ω    124.00 170.00   0.50    1.00    --  107.75  15.00  60.00   92
 58  ω    107.00 133.00   0.50    1.00    --  107.75  61.00-120.00   52
 59  ω    116.00 142.00   0.50    1.00    --  107.75  61.00  30.00   52
 60  ω     86.00 118.00   0.50    1.00    --  107.75  77.00  60.00   64
 61  ω    129.00 172.00   0.50    1.00    --  107.75  45.00-180.00   86
 62  ω     86.00 122.00   0.50    1.00    --  107.75  77.00-150.00   72
 63  ω     78.00 111.00   0.50    1.00    --  107.75-125.00-120.00   66
 64  ω    138.00 166.00   0.50    1.00    --  107.75  45.00-120.00   56
 65  ω    127.00 177.00   0.50    1.00    --  107.75  30.00 120.00  100
 66  ω    125.00 176.00   0.50    1.00    --  107.75 125.00   0.00  102
 67  ω     36.00  61.00   0.50    1.00    --  107.75 -61.00  60.00   50
 68  ω    125.00 151.00   0.50    1.00    --  107.75 125.00  60.00   52
 69  ω    120.00 161.00   0.50    1.00    --  107.75 125.00  90.00   82
 70  ω    130.00 178.00   0.50    1.00    --  107.75  45.00 -60.00   96
 71  ω     42.00  68.00   0.50    1.00    --  107.75-125.00-120.00   52
 72  ω     92.00 130.00   0.50    1.00    --  107.75  72.00-118.97   76
 73  ω     87.00 113.00   0.50    1.00    --  107.75  77.00 120.00   52
 74  ω     97.00 124.00   0.50    1.00    --  107.75  45.00 -60.00   54
 75  ω     37.00  65.00   0.50    1.00    --  107.75 -61.00 -60.00   56
 76  ω    143.00 176.00   0.50    1.00    --  107.75  67.00  53.18   66
 77  ω     95.00 132.00   0.50    1.00    --  107.75  67.00  53.18   74
 78  ω    143.00 168.00   0.50    1.00    --  107.75  61.00 120.00   50
 79  ω     97.00 123.00   0.50    1.00    --  107.75  30.00  60.00   52
 80  ω    116.00 142.00   0.50    1.00    --  107.75  30.00-150.00   52
 81  ω    141.00 167.00   0.50    1.00    --  107.75  45.00 150.00   52
 82  ω    102.00 128.00   0.50    1.00    --  107.75  43.00-139.47   52
 83  ω     98.00 132.00   0.50    1.00    --  107.75  45.00 150.00   68
 84  ω     47.00  76.00   0.50    1.00    --  107.75   0.00-150.00   58
 85  ω    112.00 138.00   0.50    1.00    --  107.75   0.00-150.00   52
 86  ω     56.00 100.00   0.50    1.00    --  107.75 -77.00 -30.00   88
 87  ω     94.00 140.00   0.50    1.00    --  107.75  61.00 120.00   92
 88  ω    137.00 177.00   0.50    1.00    --  107.75  45.00  90.00   80
 89  ω     36.00  83.00   0.50    1.00    --  107.75 -85.00 -82.13   94
 90  ω     95.00 124.00   0.50    1.00    --  107.75 -85.00 -82.13   58
 91  ω     40.00  65.00   0.50    1.00    --  107.75 -77.00-150.00   50
 92  ω     60.00 103.00   0.50    1.00    --  107.75 -77.00-120.00   86
 93  ω     63.00  90.00   0.50    1.00    --  107.75 -77.00   0.00   54
 94  ω     37.00 103.00   0.50    1.00    --  107.75 -95.00-150.00  132
 95  ω     36.00  70.00   0.50    1.00    --  107.75 -77.00  60.00   68
 96  ω     36.00  61.00   0.50    1.00    --  107.75 -55.00-149.88   50
 97  ω     37.00  79.00   0.50    1.00    --  107.75 -95.00 -90.00   84
 98  ω     37.00  62.00   0.50    1.00    --  107.75 -95.00   0.00   50
 99  ω     76.00 105.00   0.50    1.00    --  107.75 -95.00   0.00   58
100  ω     90.00 130.00   0.50    1.00    --  107.75  70.00 140.38   80
101  ω     53.00  79.00   0.50    1.00    --  107.75-125.00  30.00   52
102  ω    106.00 135.00   0.50    1.00    --  107.75  45.00   0.00   58
103  ω    150.00 176.00   0.50    1.00    --  107.75  45.00   0.00   52
104  ω     97.00 138.00   0.50    1.00    --  107.75  15.00-120.00   82
105  ω     44.00  70.00   0.50    1.00    --  107.75-141.00-135.44   52
106  ω     81.00 106.00   0.50    1.00    --  107.75-141.00-135.44   50
107  ω    116.00 148.00   0.50    1.00    --  107.75 125.00 -90.00   64
108  ω    152.00 177.00   0.50    1.00    --  107.75 125.00 -90.00   50
109  ω    149.00 177.00   0.50    1.00    --  107.75 125.00  30.00   56
110  ω    140.00 175.00   0.50    1.00    --  107.75 125.00 -60.00   70
111  ω    138.00 176.00   0.50    1.00    --  107.75  45.00-150.00   76
112  ω     75.00 101.00   0.50    1.00    --  107.75 -77.00 150.00   52
113  ω     58.00 105.00   0.50    1.00    --  107.75-111.00 -64.55   94
114  ω     37.00  67.00   0.50    1.00    --  107.75 -61.00   0.00   60
115  ω     83.00 109.00   0.50    1.00    --  107.75 -81.00 -38.85   52
116  ω     39.00  64.00   0.50    1.00    --  107.75 -83.00 164.53   50
117  ω     87.00 113.00   0.50    1.00    --  107.75 -83.00 164.53   52
118  ω     45.00  94.00   0.50    1.00    --  107.75 -77.00 -60.00   98
119  ω     39.00  65.00   0.50    1.00    --  107.75 -61.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0697898000
_diffrn_orient_matrix_UB_12      0.0389570000
_diffrn_orient_matrix_UB_13      0.0828256000
_diffrn_orient_matrix_UB_21      -0.0898502000
_diffrn_orient_matrix_UB_22      -0.0162444000
_diffrn_orient_matrix_UB_23      0.0583347000
_diffrn_orient_matrix_UB_31      0.0526267000
_diffrn_orient_matrix_UB_32      -0.0790011000
_diffrn_orient_matrix_UB_33      0.0288730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                13134
_reflns_number_total             13201
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.89a 64-bit (release 24-03-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 6081 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+8.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C4 \\sim N1-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A \\sim C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A \\sim C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A \\sim C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.02
 C9-C13 \\sim C9-C13A
 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C10A-C11A \\sim C10A-C12A
 with sigma of 0.02
 C13-C14 \\sim C13-C15 \\sim C13A-C14A \\sim C13A-C15A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C4-C6 \\sim C5-C7 \\sim C6-C8 \\sim C7-C9 \\sim C4-C8 \\sim C5-C9 \\sim
C4A-C6A \\sim C5A-C7A \\sim C6A-C8A ~
 C7A-C9A \\sim C4A-C8A \\sim C5A-C9A
 with sigma of 0.04
 C6-C9 \\sim C6A-C9A \\sim C4-C7 \\sim C4A-C7A \\sim C5-C8 \\sim C5A-C8A
 with sigma of 0.06
 C16-C17 \\sim C16-C21 \\sim C16-C17A \\sim C16-C21A
 with sigma of 0.02
 C17-C18 \\sim C20-C21 \\sim C17A-C18A \\sim C20A-C21A
 with sigma of 0.02
 C18-C19 \\sim C19-C20 \\sim C18A-C19A \\sim C19A-C20A
 with sigma of 0.02
 C16-C19 \\sim C16-C19A
 with sigma of 0.06
 C17-C20 \\sim C18-C21 \\sim C17A-C20A \\sim C18A-C21A
 with sigma of 0.06
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C22-C23 \\sim C22-C24 \\sim C22A-C23A \\sim C22A-C24A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 C21-C25 \\sim C21A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25-C27 \\sim C25A-C26A \\sim C25A-C27A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.06
 C31-C34 \\sim C31A-C34A
 with sigma of 0.06
 C32-N3 \\sim C32A-N3A
 with sigma of 0.06
 C39-C44 \\sim C39-C44A
 with sigma of 0.02
 C44-C45 \\sim C44-C46 \\sim C44A-C45A \\sim C44A-C46A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
 C55-C59 \\sim C55-C59A
 with sigma of 0.02
 C59-C60 \\sim C59-C61 \\sim C59A-C60A \\sim C59A-C61A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.04
 C64-C67 \\sim C64A-C67A
 with sigma of 0.06
 C65-C68 \\sim C65A-C68A
 with sigma of 0.06
 C66-N6 \\sim C66A-N6A
 with sigma of 0.06
 Au2-C62 \\sim Au2-C62A
 with sigma of 0.02
 Au2-C63A \\sim Au2-C63A
 with sigma of 0.04
3. Restrained planarity
 C4, C5, C6, C7, C8, C9, C10, C13
 with sigma of 0.008
 C4A, C5A, C6A, C7A, C8A, C9A, C10A, C13A
 with sigma of 0.008
 C16, C17, C18, C19, C20, C21
 with sigma of 0.008
 C16, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.008
 C30, C31, C32, C33, C34, N3
 with sigma of 0.008
 C30A, C31A, C32A, C33A, C34A, N3A
 with sigma of 0.008
 C62, C63, C64, C65, C66, C67, C68, N6
 with sigma of 0.008
 C62A, C63A, C64A, C65A, C66A, C67A, C68A, N6A
 with sigma of 0.008
4. Rigid bond restraints
 Au2, C62, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.006 and sigma for terminal
atoms of 0.012
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(N3A)
Uanis(C32) = Uanis(C34A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C32A)
Uanis(N3) = Uanis(C31A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C59) = Uanis(C59A)
Uanis(C60) = Uanis(C60A)
Uanis(C61) = Uanis(C61A)
Uanis(C62) = Uanis(C62A)
Uanis(C63) = Uanis(C63A)
Uanis(C64) = Uanis(C64A)
Uanis(C65) = Uanis(N6A)
Uanis(N6) = Uanis(C65A)
Uanis(C68) = Uanis(C66A)
Uanis(C66) = Uanis(C68A)
Uanis(C67) = Uanis(C67A)
6. Same fragment restrains
{C30, C31, C32, C33, C34, N3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C30A, C31A, C32A, C33A, C34A, N3A}
{C62, C63, C64, C65, C66, C67, C68, N6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A, C66A, C67A, C68A, N6A}
7. Others
 Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25A)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(N3A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(N3)=FVAR(3)
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=
 Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(4)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=FVAR(4)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(5)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=FVAR(5)
 Sof(C62A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=
 Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(N6A)=1-FVAR(6)
 Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=
 Sof(H67)=Sof(C68)=Sof(H68)=Sof(N6)=FVAR(6)
8.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C10A(H10A), C13A(H13A), C22(H22), C25(H25), C22A(H22A),
 C25A(H25A), C44(H44), C44A(H44A), C47(H47), C56(H56), C59(H59), C59A(H59A)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C6A(H6A), C7A(H7A), C8A(H8A),
 C18(H18), C19(H19), C20(H20), C18A(H18A), C19A(H19A), C20A(H20A), C31(H31),
 C32(H32), C33(H33), C34(H34), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
 C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C52(H52), C53(H53), C54(H54),
  C65(H65), C66(H66), C67(H67), C68(H68), C65A(H65A), C66A(H66A), C67A(H67A),
 C68A(H68A)
8.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.97699(3) 0.71395(4) 0.13937(2) 0.04011(11) Uani 1 1 d . . . . .
N1 N 0.9742(6) 0.8876(5) 0.0944(4) 0.0326(15) Uani 1 1 d D . . . .
C1 C 1.0019(6) 0.8146(5) 0.0753(5) 0.0379(17) Uani 1 1 d . . . . .
N2 N 1.0478(5) 0.8228(4) -0.0019(4) 0.0371(13) Uani 1 1 d . . . . .
C2 C 1.0481(6) 0.8995(5) -0.0289(5) 0.0393(16) Uani 1 1 d . . . . .
H2 H 1.076358 0.919726 -0.080122 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0000(7) 0.9403(5) 0.0320(5) 0.0404(17) Uani 1 1 d . . . . .
H3 H 0.986807 0.994673 0.031450 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9217(17) 0.9090(6) 0.1690(11) 0.046(2) Uani 0.721(16) 1 d D . P A 1
C5 C 0.8078(18) 0.9072(6) 0.1608(9) 0.045(2) Uani 0.721(16) 1 d D . P A 1
C6 C 0.7627(14) 0.9317(7) 0.2366(9) 0.055(4) Uani 0.721(16) 1 d D . P A 1
H6 H 0.685964 0.931638 0.234347 0.066 Uiso 0.721(16) 1 calc R U P A 1
C7 C 0.8294(13) 0.9561(8) 0.3148(9) 0.061(4) Uani 0.721(16) 1 d D U P A 1
H7 H 0.797254 0.972206 0.365797 0.073 Uiso 0.721(16) 1 calc R U P A 1
C8 C 0.9412(14) 0.9578(7) 0.3214(9) 0.064(4) Uani 0.721(16) 1 d D U P A 1
H8 H 0.984127 0.975320 0.376385 0.076 Uiso 0.721(16) 1 calc R U P A 1
C9 C 0.9918(14) 0.9342(6) 0.2487(10) 0.052(4) Uani 0.721(16) 1 d D . P A 1
C10 C 0.738(2) 0.8798(10) 0.0735(13) 0.038(3) Uani 0.721(16) 1 d D . P A 1
H10 H 0.788342 0.867833 0.028637 0.046 Uiso 0.721(16) 1 calc R U P A 1
C11 C 0.682(2) 0.8037(13) 0.0933(13) 0.054(4) Uani 0.721(16) 1 d D . P A 1
H11A H 0.737299 0.765417 0.118211 0.080 Uiso 0.721(16) 1 calc R U P A 1
H11B H 0.640428 0.783644 0.036458 0.080 Uiso 0.721(16) 1 calc R U P A 1
H11C H 0.633140 0.813371 0.137761 0.080 Uiso 0.721(16) 1 calc R U P A 1
C12 C 0.655(4) 0.939(2) 0.029(6) 0.064(8) Uani 0.721(16) 1 d D . P A 1
H12A H 0.598189 0.946335 0.067003 0.095 Uiso 0.721(16) 1 calc R U P A 1
H12B H 0.621504 0.919802 -0.031730 0.095 Uiso 0.721(16) 1 calc R U P A 1
H12C H 0.690966 0.988732 0.021497 0.095 Uiso 0.721(16) 1 calc R U P A 1
C13 C 1.1152(12) 0.9354(7) 0.2570(9) 0.050(3) Uani 0.721(16) 1 d D U P A 1
H13 H 1.134015 0.938916 0.193870 0.060 Uiso 0.721(16) 1 calc R U P A 1
C14 C 1.1579(15) 0.8580(10) 0.2979(15) 0.066(4) Uani 0.721(16) 1 d D U P A 1
H14A H 1.146541 0.855144 0.361793 0.099 Uiso 0.721(16) 1 calc R U P A 1
H14B H 1.235831 0.853798 0.294840 0.099 Uiso 0.721(16) 1 calc R U P A 1
H14C H 1.118952 0.815279 0.263221 0.099 Uiso 0.721(16) 1 calc R U P A 1
C15 C 1.1727(15) 1.0002(10) 0.3127(12) 0.070(4) Uani 0.721(16) 1 d D U P A 1
H15A H 1.123141 1.024267 0.349869 0.104 Uiso 0.721(16) 1 calc R U P A 1
H15B H 1.196336 1.039319 0.271791 0.104 Uiso 0.721(16) 1 calc R U P A 1
H15C H 1.236353 0.979467 0.352846 0.104 Uiso 0.721(16) 1 calc R U P A 1
C4A C 0.913(4) 0.9114(16) 0.168(3) 0.046(2) Uani 0.279(16) 1 d D . P A 2
C5A C 0.798(4) 0.9006(16) 0.150(2) 0.045(2) Uani 0.279(16) 1 d D . P A 2
C6A C 0.731(3) 0.9212(17) 0.214(3) 0.055(4) Uani 0.279(16) 1 d D . P A 2
H6A H 0.655097 0.913363 0.200316 0.066 Uiso 0.279(16) 1 calc R U P A 2
C7A C 0.777(3) 0.9531(19) 0.297(2) 0.061(4) Uani 0.279(16) 1 d D . P A 2
H7A H 0.731167 0.967040 0.340218 0.073 Uiso 0.279(16) 1 calc R U P A 2
C8A C 0.888(3) 0.9649(18) 0.317(2) 0.064(4) Uani 0.279(16) 1 d D . P A 2
H8A H 0.918233 0.987030 0.374588 0.076 Uiso 0.279(16) 1 calc R U P A 2
C9A C 0.956(3) 0.9447(16) 0.255(3) 0.052(4) Uani 0.279(16) 1 d D . P A 2
C10A C 0.740(6) 0.866(3) 0.062(4) 0.038(3) Uani 0.279(16) 1 d D . P A 2
H10A H 0.794734 0.854853 0.021083 0.046 Uiso 0.279(16) 1 calc R U P A 2
C11A C 0.671(7) 0.794(4) 0.069(4) 0.054(4) Uani 0.279(16) 1 d D . P A 2
H11D H 0.699799 0.764581 0.124082 0.080 Uiso 0.279(16) 1 calc R U P A 2
H11E H 0.672718 0.760863 0.014881 0.080 Uiso 0.279(16) 1 calc R U P A 2
H11F H 0.595551 0.809082 0.071418 0.080 Uiso 0.279(16) 1 calc R U P A 2
C12A C 0.669(11) 0.934(7) 0.022(17) 0.064(8) Uani 0.279(16) 1 d D . P A 2
H12D H 0.633240 0.958118 0.069465 0.095 Uiso 0.279(16) 1 calc R U P A 2
H12E H 0.613268 0.915382 -0.027737 0.095 Uiso 0.279(16) 1 calc R U P A 2
H12F H 0.714147 0.973327 -0.002759 0.095 Uiso 0.279(16) 1 calc R U P A 2
C13A C 1.072(3) 0.9538(18) 0.268(2) 0.050(3) Uani 0.279(16) 1 d D . P A 2
H13A H 1.094383 0.966088 0.207628 0.060 Uiso 0.279(16) 1 calc R U P A 2
C14A C 1.127(4) 0.878(2) 0.303(4) 0.066(4) Uani 0.279(16) 1 d D . P A 2
H14D H 1.125345 0.873068 0.368880 0.099 Uiso 0.279(16) 1 calc R U P A 2
H14E H 1.203176 0.878454 0.292649 0.099 Uiso 0.279(16) 1 calc R U P A 2
H14F H 1.089032 0.834102 0.270697 0.099 Uiso 0.279(16) 1 calc R U P A 2
C15A C 1.123(4) 1.015(3) 0.337(3) 0.070(4) Uani 0.279(16) 1 d D . P A 2
H15D H 1.114455 1.066335 0.309033 0.104 Uiso 0.279(16) 1 calc R U P A 2
H15E H 1.199952 1.003200 0.355829 0.104 Uiso 0.279(16) 1 calc R U P A 2
H15F H 1.085460 1.013481 0.390882 0.104 Uiso 0.279(16) 1 calc R U P A 2
C16 C 1.0909(6) 0.7580(4) -0.0463(5) 0.0441(18) Uani 1 1 d D . . . .
C17 C 1.012(2) 0.7140(15) -0.1040(15) 0.055(4) Uani 0.579(11) 1 d D . P B 1
C18 C 1.048(2) 0.6513(18) -0.153(2) 0.058(6) Uani 0.579(11) 1 d D . P B 1
H18 H 0.997400 0.620736 -0.192164 0.069 Uiso 0.579(11) 1 calc R U P B 1
C19 C 1.1574(19) 0.6342(16) -0.1439(16) 0.059(6) Uani 0.579(11) 1 d D . P B 1
H19 H 1.181225 0.591792 -0.176849 0.070 Uiso 0.579(11) 1 calc R U P B 1
C20 C 1.2327(19) 0.6783(14) -0.0870(11) 0.047(4) Uani 0.579(11) 1 d D . P B 1
H20 H 1.307619 0.665508 -0.081970 0.057 Uiso 0.579(11) 1 calc R U P B 1
C21 C 1.2018(12) 0.7415(13) -0.0365(12) 0.043(4) Uani 0.579(11) 1 d D . P B 1
C22 C 0.891(2) 0.7307(15) -0.129(2) 0.074(4) Uani 0.579(11) 1 d D . P B 1
H22 H 0.863252 0.738703 -0.070082 0.089 Uiso 0.579(11) 1 calc R U P B 1
C23 C 0.8179(17) 0.6668(16) -0.1805(16) 0.093(7) Uani 0.579(11) 1 d D . P B 1
H23A H 0.846261 0.652180 -0.236228 0.139 Uiso 0.579(11) 1 calc R U P B 1
H23B H 0.743495 0.686516 -0.196653 0.139 Uiso 0.579(11) 1 calc R U P B 1
H23C H 0.817670 0.621121 -0.140877 0.139 Uiso 0.579(11) 1 calc R U P B 1
C24 C 0.8624(18) 0.8064(14) -0.1852(17) 0.088(5) Uani 0.579(11) 1 d D U P B 1
H24A H 0.899873 0.850527 -0.152330 0.132 Uiso 0.579(11) 1 calc R U P B 1
H24B H 0.783662 0.815009 -0.193505 0.132 Uiso 0.579(11) 1 calc R U P B 1
H24C H 0.885846 0.801334 -0.245187 0.132 Uiso 0.579(11) 1 calc R U P B 1
C25 C 1.2823(16) 0.7912(14) 0.0241(12) 0.048(5) Uani 0.579(11) 1 d D . P B 1
H25 H 1.239809 0.832667 0.050130 0.058 Uiso 0.579(11) 1 calc R U P B 1
C26 C 1.338(2) 0.7418(15) 0.1053(15) 0.083(6) Uani 0.579(11) 1 d D . P B 1
H26A H 1.287320 0.733754 0.148870 0.124 Uiso 0.579(11) 1 calc R U P B 1
H26B H 1.402900 0.768985 0.135718 0.124 Uiso 0.579(11) 1 calc R U P B 1
H26C H 1.359095 0.691378 0.082710 0.124 Uiso 0.579(11) 1 calc R U P B 1
C27 C 1.361(2) 0.8323(17) -0.0308(17) 0.071(6) Uani 0.579(11) 1 d D . P B 1
H27A H 1.403217 0.793394 -0.058233 0.107 Uiso 0.579(11) 1 calc R U P B 1
H27B H 1.409809 0.866064 0.009924 0.107 Uiso 0.579(11) 1 calc R U P B 1
H27C H 1.318844 0.863735 -0.079295 0.107 Uiso 0.579(11) 1 calc R U P B 1
C17A C 1.026(3) 0.714(2) -0.114(2) 0.055(4) Uani 0.421(11) 1 d D . P B 2
C18A C 1.080(3) 0.652(3) -0.148(3) 0.058(6) Uani 0.421(11) 1 d D . P B 2
H18A H 1.040401 0.619500 -0.194303 0.069 Uiso 0.421(11) 1 calc R U P B 2
C19A C 1.187(3) 0.635(2) -0.118(2) 0.059(6) Uani 0.421(11) 1 d D . P B 2
H19A H 1.220083 0.591925 -0.142339 0.070 Uiso 0.421(11) 1 calc R U P B 2
C20A C 1.246(3) 0.680(2) -0.0511(16) 0.047(4) Uani 0.421(11) 1 d D . P B 2
H20A H 1.320220 0.667512 -0.031143 0.057 Uiso 0.421(11) 1 calc R U P B 2
C21A C 1.2008(15) 0.7445(19) -0.0116(19) 0.043(4) Uani 0.421(11) 1 d D . P B 2
C22A C 0.905(3) 0.733(2) -0.128(2) 0.074(4) Uani 0.421(11) 1 d D . P B 2
H22A H 0.890019 0.781013 -0.094174 0.089 Uiso 0.421(11) 1 calc R U P B 2
C23A C 0.838(2) 0.663(2) -0.101(2) 0.093(7) Uani 0.421(11) 1 d D . P B 2
H23D H 0.872275 0.614632 -0.115893 0.139 Uiso 0.421(11) 1 calc R U P B 2
H23E H 0.764015 0.666178 -0.134537 0.139 Uiso 0.421(11) 1 calc R U P B 2
H23F H 0.835908 0.665084 -0.034993 0.139 Uiso 0.421(11) 1 calc R U P B 2
C24A C 0.883(3) 0.745(2) -0.233(2) 0.088(5) Uani 0.421(11) 1 d D . P B 2
H24D H 0.914078 0.795065 -0.247438 0.132 Uiso 0.421(11) 1 calc R U P B 2
H24E H 0.804688 0.745063 -0.253932 0.132 Uiso 0.421(11) 1 calc R U P B 2
H24F H 0.917352 0.703019 -0.262594 0.132 Uiso 0.421(11) 1 calc R U P B 2
C25A C 1.272(2) 0.794(2) 0.0579(17) 0.048(5) Uani 0.421(11) 1 d D . P B 2
H25A H 1.231025 0.841711 0.070301 0.058 Uiso 0.421(11) 1 calc R U P B 2
C26A C 1.298(3) 0.746(2) 0.147(2) 0.083(6) Uani 0.421(11) 1 d D . P B 2
H26D H 1.231173 0.722372 0.161263 0.124 Uiso 0.421(11) 1 calc R U P B 2
H26E H 1.329040 0.780402 0.197282 0.124 Uiso 0.421(11) 1 calc R U P B 2
H26F H 1.350708 0.705233 0.139001 0.124 Uiso 0.421(11) 1 calc R U P B 2
C27A C 1.374(3) 0.818(2) 0.016(2) 0.071(6) Uani 0.421(11) 1 d D . P B 2
H27D H 1.429184 0.777436 0.028437 0.107 Uiso 0.421(11) 1 calc R U P B 2
H27E H 1.402594 0.866979 0.044358 0.107 Uiso 0.421(11) 1 calc R U P B 2
H27F H 1.353557 0.825267 -0.049707 0.107 Uiso 0.421(11) 1 calc R U P B 2
C28 C 0.9506(7) 0.6125(5) 0.1982(6) 0.0446(18) Uani 1 1 d . . . . .
C29 C 0.9297(7) 0.5539(5) 0.2343(6) 0.0432(18) Uani 1 1 d D . . . .
C30 C 0.8999(12) 0.4807(8) 0.2753(11) 0.033(3) Uani 0.74(4) 1 d D U P C 1
C31 C 0.8782(15) 0.4811(13) 0.3676(14) 0.047(3) Uani 0.74(4) 1 d D . P C 1
H31 H 0.886413 0.527474 0.402750 0.057 Uiso 0.74(4) 1 calc R U P C 1
C32 C 0.8453(12) 0.4131(13) 0.4047(10) 0.046(3) Uani 0.74(4) 1 d D U P C 1
H32 H 0.830363 0.412127 0.465674 0.056 Uiso 0.74(4) 1 calc R U P C 1
C33 C 0.8344(12) 0.3473(10) 0.3523(11) 0.046(3) Uani 0.74(4) 1 d D U P C 1
H33 H 0.812241 0.299482 0.375754 0.056 Uiso 0.74(4) 1 calc R U P C 1
C34 C 0.8571(13) 0.3530(10) 0.2636(12) 0.047(3) Uani 0.74(4) 1 d D U P C 1
H34 H 0.849048 0.307440 0.226775 0.057 Uiso 0.74(4) 1 calc R U P C 1
N3 N 0.8888(12) 0.4170(10) 0.2270(10) 0.042(3) Uani 0.74(4) 1 d D . P C 1
C30A C 0.897(4) 0.493(2) 0.289(3) 0.033(3) Uani 0.26(4) 1 d D . P C 2
C31A C 0.902(4) 0.421(3) 0.243(3) 0.042(3) Uani 0.26(4) 1 d D . P C 2
H31A H 0.924537 0.417939 0.184532 0.051 Uiso 0.26(4) 1 calc R U P C 2
C32A C 0.872(3) 0.356(3) 0.288(3) 0.047(3) Uani 0.26(4) 1 d D . P C 2
H32A H 0.873751 0.306008 0.260987 0.057 Uiso 0.26(4) 1 calc R U P C 2
C33A C 0.841(3) 0.365(3) 0.372(3) 0.046(3) Uani 0.26(4) 1 d D . P C 2
H33A H 0.820216 0.321397 0.403916 0.056 Uiso 0.26(4) 1 calc R U P C 2
C34A C 0.839(3) 0.439(3) 0.410(3) 0.046(3) Uani 0.26(4) 1 d D . P C 2
H34A H 0.816800 0.444485 0.468571 0.056 Uiso 0.26(4) 1 calc R U P C 2
N3A N 0.867(4) 0.501(3) 0.368(3) 0.047(3) Uani 0.26(4) 1 d D . P C 2
Au2 Au 0.48614(3) 0.29462(4) 0.63897(3) 0.04188(11) Uani 1 1 d D U . . .
N4 N 0.3658(5) 0.1986(4) 0.4875(4) 0.0396(14) Uani 1 1 d . . . . .
C35 C 0.4392(6) 0.1994(5) 0.5649(5) 0.0379(16) Uani 1 1 d . . . . .
N5 N 0.4762(6) 0.1233(4) 0.5722(5) 0.0379(15) Uani 1 1 d . . . . .
C36 C 0.4286(8) 0.0791(5) 0.5015(6) 0.0460(19) Uani 1 1 d . . . . .
H36 H 0.442099 0.025607 0.491824 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3589(7) 0.1251(5) 0.4475(6) 0.0457(19) Uani 1 1 d . . . . .
H37 H 0.313553 0.110290 0.392510 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3050(7) 0.2660(5) 0.4541(6) 0.0435(18) Uani 1 1 d . . . . .
C39 C 0.2013(7) 0.2759(5) 0.4781(6) 0.0460(19) Uani 1 1 d D . . . .
C40 C 0.1443(8) 0.3423(6) 0.4473(7) 0.053(2) Uani 1 1 d . . . . .
H40 H 0.073738 0.350570 0.462389 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1882(8) 0.3964(5) 0.3952(7) 0.053(2) Uani 1 1 d . . . . .
H41 H 0.147817 0.441536 0.374408 0.063 Uiso 1 1 calc R U . . .
C42 C 0.2925(8) 0.3850(6) 0.3727(7) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.322774 0.422993 0.337486 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3515(7) 0.3194(5) 0.4011(7) 0.0443(19) Uani 1 1 d . . . . .
C44 C 0.165(2) 0.2183(17) 0.5459(16) 0.048(5) Uani 0.52(2) 1 d D . P D 1
H44 H 0.213347 0.171774 0.550506 0.058 Uiso 0.52(2) 1 calc R U P D 1
C45 C 0.171(3) 0.2546(19) 0.6398(18) 0.083(6) Uani 0.52(2) 1 d D . P D 1
H45A H 0.245285 0.271701 0.661494 0.124 Uiso 0.52(2) 1 calc R U P D 1
H45B H 0.148947 0.216136 0.682336 0.124 Uiso 0.52(2) 1 calc R U P D 1
H45C H 0.121470 0.299388 0.636181 0.124 Uiso 0.52(2) 1 calc R U P D 1
C46 C 0.048(3) 0.193(3) 0.506(2) 0.075(8) Uani 0.52(2) 1 d D . P D 1
H46A H 0.013703 0.169824 0.554886 0.112 Uiso 0.52(2) 1 calc R U P D 1
H46B H 0.051091 0.154730 0.457733 0.112 Uiso 0.52(2) 1 calc R U P D 1
H46C H 0.006539 0.238447 0.481182 0.112 Uiso 0.52(2) 1 calc R U P D 1
C44A C 0.139(3) 0.2163(18) 0.5262(17) 0.048(5) Uani 0.48(2) 1 d D . P D 2
H44A H 0.192638 0.173964 0.546747 0.058 Uiso 0.48(2) 1 calc R U P D 2
C45A C 0.106(3) 0.249(2) 0.613(2) 0.083(6) Uani 0.48(2) 1 d D . P D 2
H45D H 0.166037 0.279167 0.646716 0.124 Uiso 0.48(2) 1 calc R U P D 2
H45E H 0.086712 0.206555 0.651530 0.124 Uiso 0.48(2) 1 calc R U P D 2
H45F H 0.042390 0.283343 0.597005 0.124 Uiso 0.48(2) 1 calc R U P D 2
C46A C 0.045(3) 0.177(3) 0.464(2) 0.075(8) Uani 0.48(2) 1 d D . P D 2
H46D H -0.017588 0.212127 0.455001 0.112 Uiso 0.48(2) 1 calc R U P D 2
H46E H 0.025833 0.128813 0.492591 0.112 Uiso 0.48(2) 1 calc R U P D 2
H46F H 0.067537 0.165456 0.404920 0.112 Uiso 0.48(2) 1 calc R U P D 2
C47 C 0.4645(8) 0.3075(6) 0.3742(8) 0.056(2) Uani 1 1 d . . . . .
H47 H 0.495114 0.258509 0.404184 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4586(10) 0.2971(8) 0.2738(8) 0.077(3) Uani 1 1 d . . . . .
H48A H 0.431778 0.345007 0.242314 0.115 Uiso 1 1 calc R U . . .
H48B H 0.408985 0.254171 0.253141 0.115 Uiso 1 1 calc R U . . .
H48C H 0.531256 0.285100 0.259785 0.115 Uiso 1 1 calc R U . . .
C49 C 0.5408(7) 0.3737(6) 0.4110(7) 0.055(2) Uani 1 1 d . . . . .
H49A H 0.615500 0.360350 0.403680 0.083 Uiso 1 1 calc R U . . .
H49B H 0.536966 0.381789 0.475929 0.083 Uiso 1 1 calc R U . . .
H49C H 0.518798 0.421465 0.376935 0.083 Uiso 1 1 calc R U . . .
C50 C 0.5628(6) 0.0997(4) 0.6465(5) 0.0362(15) Uani 1 1 d . . . . .
C51 C 0.5353(7) 0.0683(5) 0.7261(6) 0.0375(17) Uani 1 1 d . . . . .
C52 C 0.6221(7) 0.0467(6) 0.7939(6) 0.0470(19) Uani 1 1 d . . . . .
H52 H 0.607463 0.024953 0.849669 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7293(7) 0.0569(6) 0.7803(7) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.787063 0.042913 0.827225 0.064 Uiso 1 1 calc R U . . .
C54 C 0.7524(7) 0.0871(5) 0.6995(7) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.826118 0.093575 0.691328 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6705(7) 0.1082(5) 0.6301(6) 0.0412(17) Uani 1 1 d D . . . .
C56 C 0.4183(7) 0.0617(5) 0.7420(6) 0.0416(18) Uani 1 1 d . . . . .
H56 H 0.371876 0.054677 0.681053 0.050 Uiso 1 1 calc R U . . .
C57 C 0.3988(7) -0.0080(6) 0.8014(6) 0.051(2) Uani 1 1 d . . . . .
H57A H 0.426088 -0.055345 0.775853 0.077 Uiso 1 1 calc R U . . .
H57B H 0.320607 -0.013475 0.802636 0.077 Uiso 1 1 calc R U . . .
H57C H 0.437013 -0.000007 0.863718 0.077 Uiso 1 1 calc R U . . .
C58 C 0.3809(8) 0.1362(6) 0.7848(7) 0.059(2) Uani 1 1 d . . . . .
H58A H 0.421392 0.142440 0.846678 0.089 Uiso 1 1 calc R U . . .
H58B H 0.302952 0.132677 0.787719 0.089 Uiso 1 1 calc R U . . .
H58C H 0.394577 0.181011 0.747338 0.089 Uiso 1 1 calc R U . . .
C59 C 0.6943(19) 0.1447(12) 0.5427(12) 0.056(3) Uani 0.72(5) 1 d D U P E 1
H59 H 0.624223 0.157568 0.502526 0.068 Uiso 0.72(5) 1 calc R U P E 1
C60 C 0.760(2) 0.0884(15) 0.4921(18) 0.073(6) Uani 0.72(5) 1 d D U P E 1
H60A H 0.829216 0.076145 0.531154 0.110 Uiso 0.72(5) 1 calc R U P E 1
H60B H 0.774894 0.112640 0.435408 0.110 Uiso 0.72(5) 1 calc R U P E 1
H60C H 0.718609 0.040389 0.477586 0.110 Uiso 0.72(5) 1 calc R U P E 1
C61 C 0.7591(18) 0.2209(12) 0.569(2) 0.065(5) Uani 0.72(5) 1 d D . P E 1
H61A H 0.714153 0.256864 0.598527 0.098 Uiso 0.72(5) 1 calc R U P E 1
H61B H 0.778500 0.245151 0.513976 0.098 Uiso 0.72(5) 1 calc R U P E 1
H61C H 0.825543 0.208711 0.611622 0.098 Uiso 0.72(5) 1 calc R U P E 1
C59A C 0.708(5) 0.136(3) 0.544(3) 0.056(3) Uani 0.28(5) 1 d D . P E 2
H59A H 0.642936 0.128823 0.495887 0.068 Uiso 0.28(5) 1 calc R U P E 2
C60A C 0.794(6) 0.081(4) 0.511(5) 0.073(6) Uani 0.28(5) 1 d D . P E 2
H60D H 0.806913 0.036820 0.553073 0.110 Uiso 0.28(5) 1 calc R U P E 2
H60E H 0.862124 0.109764 0.511291 0.110 Uiso 0.28(5) 1 calc R U P E 2
H60F H 0.766818 0.062698 0.449460 0.110 Uiso 0.28(5) 1 calc R U P E 2
C61A C 0.743(5) 0.221(3) 0.529(5) 0.065(5) Uani 0.28(5) 1 d D . P E 2
H61D H 0.691734 0.256713 0.551382 0.098 Uiso 0.28(5) 1 calc R U P E 2
H61E H 0.743430 0.230296 0.463810 0.098 Uiso 0.28(5) 1 calc R U P E 2
H61F H 0.816311 0.229989 0.562943 0.098 Uiso 0.28(5) 1 calc R U P E 2
C62 C 0.5318(11) 0.3914(7) 0.7167(7) 0.041(3) Uani 0.718(10) 1 d D U P F 1
C63 C 0.5602(8) 0.4385(6) 0.7694(7) 0.053(3) Uani 0.718(10) 1 d D U P F 1
C64 C 0.5962(11) 0.5003(7) 0.8376(9) 0.052(3) Uani 0.718(10) 1 d D . P F 1
C65 C 0.5341(12) 0.5666(8) 0.8411(11) 0.062(3) Uani 0.718(10) 1 d D U P F 1
H65 H 0.473229 0.575781 0.795051 0.074 Uiso 0.718(10) 1 calc R U P F 1
C66 C 0.5597(15) 0.6188(10) 0.9100(11) 0.068(4) Uani 0.718(10) 1 d D U P F 1
H66 H 0.516264 0.663672 0.914474 0.081 Uiso 0.718(10) 1 calc R U P F 1
C67 C 0.6538(15) 0.6038(11) 0.9751(11) 0.074(4) Uani 0.718(10) 1 d D U P F 1
H67 H 0.674147 0.638441 1.024778 0.089 Uiso 0.718(10) 1 calc R U P F 1
C68 C 0.7157(16) 0.5382(9) 0.9656(12) 0.077(4) Uani 0.718(10) 1 d D . P F 1
H68 H 0.780891 0.530303 1.007421 0.092 Uiso 0.718(10) 1 calc R U P F 1
N6 N 0.6871(13) 0.4853(7) 0.8994(8) 0.068(4) Uani 0.718(10) 1 d D . P F 1
C62A C 0.536(3) 0.4066(14) 0.687(2) 0.041(3) Uani 0.282(10) 1 d D . P F 2
C63A C 0.538(2) 0.4529(13) 0.7390(18) 0.053(3) Uani 0.282(10) 1 d D . P F 2
C64A C 0.540(2) 0.5149(16) 0.809(2) 0.052(3) Uani 0.282(10) 1 d D . P F 2
C65A C 0.616(4) 0.507(2) 0.887(2) 0.068(4) Uani 0.282(10) 1 d D . P F 2
H65A H 0.667068 0.465384 0.892084 0.081 Uiso 0.282(10) 1 calc R U P F 2
C66A C 0.620(4) 0.558(2) 0.957(2) 0.077(4) Uani 0.282(10) 1 d D . P F 2
H66A H 0.666160 0.550995 1.014068 0.092 Uiso 0.282(10) 1 calc R U P F 2
C67A C 0.550(4) 0.621(3) 0.939(2) 0.074(4) Uani 0.282(10) 1 d D . P F 2
H67A H 0.548144 0.658441 0.985567 0.089 Uiso 0.282(10) 1 calc R U P F 2
C68A C 0.485(3) 0.6319(19) 0.856(2) 0.068(4) Uani 0.282(10) 1 d D . P F 2
H68A H 0.445062 0.679033 0.845940 0.081 Uiso 0.282(10) 1 calc R U P F 2
N6A N 0.475(2) 0.5779(15) 0.7886(19) 0.062(3) Uani 0.282(10) 1 d D . P F 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 C1 2.021(8) . ?
Au1 C28 1.999(8) . ?
N1 C1 1.344(11) . ?
N1 C3 1.368(10) . ?
N1 C4 1.416(12) . ?
N1 C4A 1.48(2) . ?
C1 N2 1.361(10) . ?
N2 C2 1.379(10) . ?
N2 C16 1.440(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(14) . ?
C4 C9 1.421(15) . ?
C5 C6 1.396(14) . ?
C5 C10 1.514(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(16) . ?
C9 C13 1.52(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(15) . ?
C10 C12 1.531(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.523(17) . ?
C13 C15 1.502(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4A C5A 1.42(2) . ?
C4A C9A 1.43(2) . ?
C5A C6A 1.40(2) . ?
C5A C10A 1.51(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.38(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.39(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.39(2) . ?
C9A C13A 1.44(5) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.53(2) . ?
C10A C12A 1.53(2) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.52(2) . ?
C13A C15A 1.53(2) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.417(17) . ?
C16 C21 1.395(16) . ?
C16 C17A 1.407(19) . ?
C16 C21A 1.403(19) . ?
C17 C18 1.413(18) . ?
C17 C22 1.52(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(17) . ?
C21 C25 1.503(19) . ?
C22 H22 1.0000 . ?
C22 C23 1.55(2) . ?
C22 C24 1.55(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.544(18) . ?
C25 C27 1.536(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17A C18A 1.41(2) . ?
C17A C22A 1.52(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.37(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.38(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.41(2) . ?
C21A C25A 1.51(2) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.54(2) . ?
C22A C24A 1.55(2) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.55(2) . ?
C25A C27A 1.55(2) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C29 1.189(12) . ?
C29 C30 1.470(12) . ?
C29 C30A 1.43(2) . ?
C30 C31 1.43(2) . ?
C30 N3 1.304(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(17) . ?
C34 H34 0.9500 . ?
C34 N3 1.315(18) . ?
C30A C31A 1.42(3) . ?
C30A N3A 1.29(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.38(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.37(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.39(3) . ?
C34A H34A 0.9500 . ?
C34A N3A 1.31(3) . ?
Au2 C35 2.007(8) . ?
Au2 C62 2.052(10) . ?
Au2 C62A 2.11(2) . ?
N4 C35 1.349(10) . ?
N4 C37 1.393(10) . ?
N4 C38 1.430(10) . ?
C35 N5 1.386(11) . ?
N5 C36 1.354(11) . ?
N5 C50 1.472(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.341(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(12) . ?
C38 C43 1.391(12) . ?
C39 C40 1.382(12) . ?
C39 C44 1.530(19) . ?
C39 C44A 1.53(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(13) . ?
C43 C47 1.535(13) . ?
C44 H44 1.0000 . ?
C44 C45 1.51(2) . ?
C44 C46 1.54(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44A H44A 1.0000 . ?
C44A C45A 1.52(2) . ?
C44A C46A 1.53(2) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.487(16) . ?
C47 C49 1.527(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.387(11) . ?
C50 C55 1.406(11) . ?
C51 C52 1.405(12) . ?
C51 C56 1.514(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(12) . ?
C55 C59 1.509(15) . ?
C55 C59A 1.51(2) . ?
C56 H56 1.0000 . ?
C56 C57 1.528(13) . ?
C56 C58 1.534(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.537(16) . ?
C59 C61 1.558(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.55(2) . ?
C59A C61A 1.55(2) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62 C63 1.143(14) . ?
C63 C64 1.485(16) . ?
C64 C65 1.384(19) . ?
C64 N6 1.364(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.36(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.42(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.39(2) . ?
C68 H68 0.9500 . ?
C68 N6 1.344(18) . ?
C62A C63A 1.11(2) . ?
C63A C64A 1.48(2) . ?
C64A C65A 1.39(3) . ?
C64A N6A 1.36(3) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.35(3) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.39(3) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.37(3) . ?
C68A H68A 0.9500 . ?
C68A N6A 1.36(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Au1 C1 177.8(3) . . ?
C1 N1 C3 112.4(7) . . ?
C1 N1 C4 124.9(7) . . ?
C1 N1 C4A 126.3(12) . . ?
C3 N1 C4 122.7(8) . . ?
C3 N1 C4A 121.0(12) . . ?
N1 C1 Au1 129.6(6) . . ?
N1 C1 N2 103.6(6) . . ?
N2 C1 Au1 126.7(6) . . ?
C1 N2 C2 111.3(7) . . ?
C1 N2 C16 122.5(6) . . ?
C2 N2 C16 126.2(6) . . ?
N2 C2 H2 126.8 . . ?
C3 C2 N2 106.3(7) . . ?
C3 C2 H2 126.8 . . ?
N1 C3 H3 126.8 . . ?
C2 C3 N1 106.4(7) . . ?
C2 C3 H3 126.8 . . ?
N1 C4 C9 115.4(15) . . ?
C5 C4 N1 120.6(15) . . ?
C5 C4 C9 124.0(11) . . ?
C4 C5 C10 121.0(18) . . ?
C6 C5 C4 116.8(11) . . ?
C6 C5 C10 122.2(18) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.3(11) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C13 123.5(13) . . ?
C8 C9 C4 116.0(12) . . ?
C8 C9 C13 120.5(13) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 108.6(11) . . ?
C5 C10 C12 115(3) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 110.6(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 107.9(10) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 C9 116.3(12) . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 108.9(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5A C4A N1 116(4) . . ?
C5A C4A C9A 116.0(18) . . ?
C9A C4A N1 128(4) . . ?
C4A C5A C10A 123(5) . . ?
C6A C5A C4A 122(2) . . ?
C6A C5A C10A 115(5) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120(2) . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 119.8 . . ?
C6A C7A C8A 120(2) . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C7A C8A C9A 120(2) . . ?
C9A C8A H8A 119.8 . . ?
C4A C9A C13A 113(3) . . ?
C8A C9A C4A 121(2) . . ?
C8A C9A C13A 126(4) . . ?
C5A C10A H10A 108.7 . . ?
C5A C10A C11A 118(4) . . ?
C5A C10A C12A 102(10) . . ?
C11A C10A H10A 108.7 . . ?
C11A C10A C12A 111(3) . . ?
C12A C10A H10A 108.7 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A H13A 108.3 . . ?
C9A C13A C14A 110(3) . . ?
C9A C13A C15A 118(3) . . ?
C14A C13A H13A 108.3 . . ?
C14A C13A C15A 104(3) . . ?
C15A C13A H13A 108.3 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17 C16 N2 114.6(13) . . ?
C21 C16 N2 122.9(11) . . ?
C21 C16 C17 122.4(18) . . ?
C17A C16 N2 121.7(19) . . ?
C21A C16 N2 111.8(14) . . ?
C21A C16 C17A 126(2) . . ?
C16 C17 C22 127.9(19) . . ?
C18 C17 C16 118(2) . . ?
C18 C17 C22 113.8(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122(2) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 116.7(17) . . ?
C16 C21 C25 120.2(16) . . ?
C20 C21 C25 123.1(16) . . ?
C17 C22 H22 105.8 . . ?
C17 C22 C23 118(2) . . ?
C17 C22 C24 115(2) . . ?
C23 C22 H22 105.8 . . ?
C23 C22 C24 105.5(19) . . ?
C24 C22 H22 105.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.0 . . ?
C21 C25 C26 109.1(18) . . ?
C21 C25 C27 111.4(16) . . ?
C26 C25 H25 107.0 . . ?
C27 C25 H25 107.0 . . ?
C27 C25 C26 114.9(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C17A C22A 116(3) . . ?
C18A C17A C16 114(3) . . ?
C18A C17A C22A 129(3) . . ?
C17A C18A H18A 118.8 . . ?
C19A C18A C17A 122(4) . . ?
C19A C18A H18A 118.8 . . ?
C18A C19A H19A 119.8 . . ?
C18A C19A C20A 120(4) . . ?
C20A C19A H19A 119.8 . . ?
C19A C20A H20A 118.8 . . ?
C19A C20A C21A 122(3) . . ?
C21A C20A H20A 118.8 . . ?
C16 C21A C20A 114(2) . . ?
C16 C21A C25A 126(2) . . ?
C20A C21A C25A 120(2) . . ?
C17A C22A H22A 111.5 . . ?
C17A C22A C23A 111(3) . . ?
C17A C22A C24A 100(3) . . ?
C23A C22A H22A 111.5 . . ?
C23A C22A C24A 110(2) . . ?
C24A C22A H22A 111.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25A 109.0 . . ?
C21A C25A C26A 108(3) . . ?
C21A C25A C27A 108(2) . . ?
C26A C25A H25A 109.0 . . ?
C27A C25A H25A 109.0 . . ?
C27A C25A C26A 114(2) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C28 Au1 176.4(8) . . ?
C28 C29 C30 177.4(11) . . ?
C28 C29 C30A 169(2) . . ?
C31 C30 C29 119.2(12) . . ?
N3 C30 C29 120.3(13) . . ?
N3 C30 C31 120.4(10) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(14) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(13) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.5(10) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 H34 117.8 . . ?
N3 C34 C33 124.5(14) . . ?
N3 C34 H34 117.8 . . ?
C30 N3 C34 119.4(12) . . ?
C31A C30A C29 109(3) . . ?
N3A C30A C29 126(4) . . ?
N3A C30A C31A 125(2) . . ?
C30A C31A H31A 122.1 . . ?
C32A C31A C30A 116(3) . . ?
C32A C31A H31A 122.1 . . ?
C31A C32A H32A 120.7 . . ?
C33A C32A C31A 119(3) . . ?
C33A C32A H32A 120.7 . . ?
C32A C33A H33A 119.9 . . ?
C32A C33A C34A 120(2) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 119.1 . . ?
N3A C34A C33A 122(3) . . ?
N3A C34A H34A 119.1 . . ?
C30A N3A C34A 118(3) . . ?
C35 Au2 C62 178.7(4) . . ?
C35 Au2 C62A 166.7(9) . . ?
C35 N4 C37 111.0(7) . . ?
C35 N4 C38 122.5(6) . . ?
C37 N4 C38 126.5(7) . . ?
N4 C35 Au2 125.0(6) . . ?
N4 C35 N5 103.3(6) . . ?
N5 C35 Au2 131.5(6) . . ?
C35 N5 C50 121.0(7) . . ?
C36 N5 C35 111.7(7) . . ?
C36 N5 C50 127.1(7) . . ?
N5 C36 H36 126.4 . . ?
C37 C36 N5 107.1(8) . . ?
C37 C36 H36 126.4 . . ?
N4 C37 H37 126.6 . . ?
C36 C37 N4 106.9(7) . . ?
C36 C37 H37 126.6 . . ?
C39 C38 N4 118.0(8) . . ?
C43 C38 N4 119.1(8) . . ?
C43 C38 C39 122.9(8) . . ?
C38 C39 C44 117.9(14) . . ?
C38 C39 C44A 126.1(16) . . ?
C40 C39 C38 117.6(8) . . ?
C40 C39 C44 124.1(14) . . ?
C40 C39 C44A 116.0(16) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(9) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(9) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(9) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C47 122.5(8) . . ?
C42 C43 C38 117.7(8) . . ?
C42 C43 C47 119.8(8) . . ?
C39 C44 H44 108.9 . . ?
C39 C44 C46 107(2) . . ?
C45 C44 C39 111(2) . . ?
C45 C44 H44 108.9 . . ?
C45 C44 C46 112(2) . . ?
C46 C44 H44 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C44A H44A 105.8 . . ?
C39 C44A C46A 114(2) . . ?
C45A C44A C39 112(2) . . ?
C45A C44A H44A 105.8 . . ?
C45A C44A C46A 113(2) . . ?
C46A C44A H44A 105.8 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43 C47 H47 107.3 . . ?
C48 C47 C43 111.8(9) . . ?
C48 C47 H47 107.3 . . ?
C48 C47 C49 112.2(8) . . ?
C49 C47 C43 110.6(8) . . ?
C49 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N5 119.5(7) . . ?
C51 C50 C55 123.7(7) . . ?
C55 C50 N5 116.7(7) . . ?
C50 C51 C52 116.4(7) . . ?
C50 C51 C56 122.2(7) . . ?
C52 C51 C56 121.3(8) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(9) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(9) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(8) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C59 120.7(12) . . ?
C50 C55 C59A 128(3) . . ?
C54 C55 C50 117.3(8) . . ?
C54 C55 C59 121.8(12) . . ?
C54 C55 C59A 115(3) . . ?
C51 C56 H56 107.6 . . ?
C51 C56 C57 113.1(7) . . ?
C51 C56 C58 111.2(7) . . ?
C57 C56 H56 107.6 . . ?
C57 C56 C58 109.4(7) . . ?
C58 C56 H56 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 109.4 . . ?
C55 C59 C60 110.3(16) . . ?
C55 C59 C61 107.3(16) . . ?
C60 C59 H59 109.4 . . ?
C60 C59 C61 111.0(14) . . ?
C61 C59 H59 109.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C59A H59A 103.4 . . ?
C55 C59A C60A 113(4) . . ?
C55 C59A C61A 123(4) . . ?
C60A C59A H59A 103.4 . . ?
C60A C59A C61A 108(3) . . ?
C61A C59A H59A 103.4 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59A C61A H61D 109.5 . . ?
C59A C61A H61E 109.5 . . ?
C59A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C63 C62 Au2 170.9(8) . . ?
C62 C63 C64 179.5(10) . . ?
C65 C64 C63 120.3(11) . . ?
N6 C64 C63 116.8(10) . . ?
N6 C64 C65 122.7(12) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(15) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 121.3 . . ?
C65 C66 C67 117.5(15) . . ?
C67 C66 H66 121.3 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.5(16) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 118.8 . . ?
N6 C68 C67 122.4(18) . . ?
N6 C68 H68 118.8 . . ?
C68 N6 C64 117.3(14) . . ?
C63A C62A Au2 149.7(18) . . ?
C62A C63A C64A 180(4) . . ?
C65A C64A C63A 117(2) . . ?
N6A C64A C63A 118(2) . . ?
N6A C64A C65A 125(2) . . ?
C64A C65A H65A 119.5 . . ?
C66A C65A C64A 121(3) . . ?
C66A C65A H65A 119.5 . . ?
C65A C66A H66A 122.9 . . ?
C65A C66A C67A 114(3) . . ?
C67A C66A H66A 122.9 . . ?
C66A C67A H67A 118.4 . . ?
C68A C67A C66A 123(3) . . ?
C68A C67A H67A 118.4 . . ?
C67A C68A H68A 118.8 . . ?
N6A C68A C67A 122(3) . . ?
N6A C68A H68A 118.8 . . ?
C68A N6A C64A 114(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N2 C2 177.5(5) . . . . ?
Au1 C1 N2 C16 -3.3(10) . . . . ?
N1 C1 N2 C2 0.1(8) . . . . ?
N1 C1 N2 C16 179.3(7) . . . . ?
N1 C4 C5 C6 -177.9(9) . . . . ?
N1 C4 C5 C10 2.1(9) . . . . ?
N1 C4 C9 C8 178.0(9) . . . . ?
N1 C4 C9 C13 -2.7(11) . . . . ?
N1 C4A C5A C6A -180(2) . . . . ?
N1 C4A C5A C10A 0(2) . . . . ?
N1 C4A C9A C8A 179(3) . . . . ?
N1 C4A C9A C13A -1(3) . . . . ?
C1 N1 C3 C2 -1.1(9) . . . . ?
C1 N1 C4 C5 -86.7(10) . . . . ?
C1 N1 C4 C9 95.4(10) . . . . ?
C1 N1 C4A C5A -79(2) . . . . ?
C1 N1 C4A C9A 102(2) . . . . ?
C1 N2 C2 C3 -0.7(9) . . . . ?
C1 N2 C16 C17 81.3(13) . . . . ?
C1 N2 C16 C21 -101.2(12) . . . . ?
C1 N2 C16 C17A 89.1(19) . . . . ?
C1 N2 C16 C21A -89.2(14) . . . . ?
N2 C2 C3 N1 1.1(9) . . . . ?
N2 C16 C17 C18 177.5(8) . . . . ?
N2 C16 C17 C22 5(3) . . . . ?
N2 C16 C21 C20 -177.3(9) . . . . ?
N2 C16 C21 C25 1(2) . . . . ?
N2 C16 C17A C18A -178.1(13) . . . . ?
N2 C16 C17A C22A -8(4) . . . . ?
N2 C16 C21A C20A 178.3(13) . . . . ?
N2 C16 C21A C25A -5(3) . . . . ?
C2 N2 C16 C17 -99.6(13) . . . . ?
C2 N2 C16 C21 77.9(13) . . . . ?
C2 N2 C16 C17A -92(2) . . . . ?
C2 N2 C16 C21A 89.9(15) . . . . ?
C3 N1 C1 Au1 -176.7(6) . . . . ?
C3 N1 C1 N2 0.6(9) . . . . ?
C3 N1 C4 C5 91.7(10) . . . . ?
C3 N1 C4 C9 -86.1(11) . . . . ?
C3 N1 C4A C5A 95.1(17) . . . . ?
C3 N1 C4A C9A -84(3) . . . . ?
C4 N1 C1 Au1 1.9(16) . . . . ?
C4 N1 C1 N2 179.2(12) . . . . ?
C4 N1 C3 C2 -179.7(12) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C5 C10 C11 113.3(17) . . . . ?
C4 C5 C10 C12 -122(3) . . . . ?
C4 C9 C13 C14 -91.8(12) . . . . ?
C4 C9 C13 C15 145.6(11) . . . . ?
C5 C4 C9 C8 0.2(6) . . . . ?
C5 C4 C9 C13 179.5(4) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C6 C5 C10 C11 -66.7(17) . . . . ?
C6 C5 C10 C12 58(3) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C7 C8 C9 C4 0.1(9) . . . . ?
C7 C8 C9 C13 -179.2(6) . . . . ?
C8 C9 C13 C14 87.5(12) . . . . ?
C8 C9 C13 C15 -35.1(13) . . . . ?
C9 C4 C5 C6 -0.2(3) . . . . ?
C9 C4 C5 C10 179.8(4) . . . . ?
C10 C5 C6 C7 179.9(4) . . . . ?
C4A N1 C1 Au1 -2(3) . . . . ?
C4A N1 C1 N2 175(3) . . . . ?
C4A N1 C3 C2 -176(3) . . . . ?
C4A C5A C6A C7A 0.0(3) . . . . ?
C4A C5A C10A C11A 123(6) . . . . ?
C4A C5A C10A C12A -116(7) . . . . ?
C4A C9A C13A C14A -84(3) . . . . ?
C4A C9A C13A C15A 157(3) . . . . ?
C5A C4A C9A C8A 0.0(7) . . . . ?
C5A C4A C9A C13A 179.9(4) . . . . ?
C5A C6A C7A C8A 0.1(7) . . . . ?
C6A C5A C10A C11A -57(6) . . . . ?
C6A C5A C10A C12A 64(7) . . . . ?
C6A C7A C8A C9A -0.2(10) . . . . ?
C7A C8A C9A C4A 0.1(10) . . . . ?
C7A C8A C9A C13A -179.8(7) . . . . ?
C8A C9A C13A C14A 96(3) . . . . ?
C8A C9A C13A C15A -23(3) . . . . ?
C9A C4A C5A C6A 0.0(3) . . . . ?
C9A C4A C5A C10A 180.0(4) . . . . ?
C10A C5A C6A C7A -180.0(4) . . . . ?
C16 N2 C2 C3 -179.9(7) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C16 C17 C22 C23 -170(2) . . . . ?
C16 C17 C22 C24 64(3) . . . . ?
C16 C21 C25 C26 115.0(19) . . . . ?
C16 C21 C25 C27 -117(2) . . . . ?
C16 C17A C18A C19A 0.1(3) . . . . ?
C16 C17A C22A C23A -114(3) . . . . ?
C16 C17A C22A C24A 129(3) . . . . ?
C16 C21A C25A C26A 112(3) . . . . ?
C16 C21A C25A C27A -125(3) . . . . ?
C17 C16 C21 C20 0.0(7) . . . . ?
C17 C16 C21 C25 179(2) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C17 C22 C23 17(3) . . . . ?
C18 C17 C22 C24 -108(2) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C19 C20 C21 C25 -179(2) . . . . ?
C20 C21 C25 C26 -66.4(19) . . . . ?
C20 C21 C25 C27 61(2) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C21 C16 C17 C22 -173(3) . . . . ?
C22 C17 C18 C19 174(2) . . . . ?
C17A C16 C21A C20A 0.0(7) . . . . ?
C17A C16 C21A C25A 177(3) . . . . ?
C17A C18A C19A C20A -0.2(7) . . . . ?
C18A C17A C22A C23A 54(3) . . . . ?
C18A C17A C22A C24A -63(3) . . . . ?
C18A C19A C20A C21A 0.2(10) . . . . ?
C19A C20A C21A C16 -0.1(9) . . . . ?
C19A C20A C21A C25A -177(3) . . . . ?
C20A C21A C25A C26A -72(3) . . . . ?
C20A C21A C25A C27A 52(3) . . . . ?
C21A C16 C17A C18A 0.0(3) . . . . ?
C21A C16 C17A C22A 170(3) . . . . ?
C22A C17A C18A C19A -168(3) . . . . ?
C28 C29 C30A C31A 168(10) . . . . ?
C28 C29 C30A N3A -12(13) . . . . ?
C29 C30 C31 C32 177.0(13) . . . . ?
C29 C30 N3 C34 -176.8(13) . . . . ?
C29 C30A C31A C32A -180(3) . . . . ?
C29 C30A N3A C34A 180(4) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C30 N3 C34 0.3(7) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 N3 0.5(9) . . . . ?
C33 C34 N3 C30 -0.5(9) . . . . ?
N3 C30 C31 C32 -0.1(3) . . . . ?
C30A C31A C32A C33A 0.0(3) . . . . ?
C31A C30A N3A C34A -0.1(8) . . . . ?
C31A C32A C33A C34A 0.1(7) . . . . ?
C32A C33A C34A N3A -0.1(10) . . . . ?
C33A C34A N3A C30A 0.1(10) . . . . ?
N3A C30A C31A C32A 0.0(4) . . . . ?
Au2 C35 N5 C36 -173.4(7) . . . . ?
Au2 C35 N5 C50 2.4(12) . . . . ?
N4 C35 N5 C36 1.0(9) . . . . ?
N4 C35 N5 C50 176.9(7) . . . . ?
N4 C38 C39 C40 178.4(8) . . . . ?
N4 C38 C39 C44 5.8(16) . . . . ?
N4 C38 C39 C44A -8.8(18) . . . . ?
N4 C38 C43 C42 -177.8(8) . . . . ?
N4 C38 C43 C47 2.2(13) . . . . ?
C35 N4 C37 C36 0.5(10) . . . . ?
C35 N4 C38 C39 -94.5(9) . . . . ?
C35 N4 C38 C43 84.2(11) . . . . ?
C35 N5 C36 C37 -0.8(10) . . . . ?
C35 N5 C50 C51 94.3(9) . . . . ?
C35 N5 C50 C55 -87.8(9) . . . . ?
N5 C36 C37 N4 0.2(10) . . . . ?
N5 C50 C51 C52 179.8(7) . . . . ?
N5 C50 C51 C56 -3.6(12) . . . . ?
N5 C50 C55 C54 179.2(7) . . . . ?
N5 C50 C55 C59 3.7(14) . . . . ?
N5 C50 C55 C59A -3(3) . . . . ?
C36 N5 C50 C51 -90.5(10) . . . . ?
C36 N5 C50 C55 87.4(10) . . . . ?
C37 N4 C35 Au2 174.0(6) . . . . ?
C37 N4 C35 N5 -0.9(9) . . . . ?
C37 N4 C38 C39 85.2(11) . . . . ?
C37 N4 C38 C43 -96.1(10) . . . . ?
C38 N4 C35 Au2 -6.2(11) . . . . ?
C38 N4 C35 N5 178.8(7) . . . . ?
C38 N4 C37 C36 -179.2(8) . . . . ?
C38 C39 C40 C41 -0.1(14) . . . . ?
C38 C39 C44 C45 104(2) . . . . ?
C38 C39 C44 C46 -133(2) . . . . ?
C38 C39 C44A C45A 125(2) . . . . ?
C38 C39 C44A C46A -106(3) . . . . ?
C38 C43 C47 C48 114.4(11) . . . . ?
C38 C43 C47 C49 -119.8(10) . . . . ?
C39 C38 C43 C42 0.9(14) . . . . ?
C39 C38 C43 C47 -179.2(9) . . . . ?
C39 C40 C41 C42 -0.3(15) . . . . ?
C40 C39 C44 C45 -68(2) . . . . ?
C40 C39 C44 C46 54(3) . . . . ?
C40 C39 C44A C45A -62(3) . . . . ?
C40 C39 C44A C46A 67(3) . . . . ?
C40 C41 C42 C43 0.9(15) . . . . ?
C41 C42 C43 C38 -1.2(14) . . . . ?
C41 C42 C43 C47 178.9(9) . . . . ?
C42 C43 C47 C48 -65.7(13) . . . . ?
C42 C43 C47 C49 60.1(12) . . . . ?
C43 C38 C39 C40 -0.2(14) . . . . ?
C43 C38 C39 C44 -172.8(14) . . . . ?
C43 C38 C39 C44A 172.5(15) . . . . ?
C44 C39 C40 C41 172.0(14) . . . . ?
C44A C39 C40 C41 -173.6(14) . . . . ?
C50 N5 C36 C37 -176.3(8) . . . . ?
C50 C51 C52 C53 0.0(13) . . . . ?
C50 C51 C56 C57 149.0(8) . . . . ?
C50 C51 C56 C58 -87.4(9) . . . . ?
C50 C55 C59 C60 -122.8(15) . . . . ?
C50 C55 C59 C61 116.3(15) . . . . ?
C50 C55 C59A C60A -130(4) . . . . ?
C50 C55 C59A C61A 97(6) . . . . ?
C51 C50 C55 C54 -3.0(12) . . . . ?
C51 C50 C55 C59 -178.5(12) . . . . ?
C51 C50 C55 C59A 175(3) . . . . ?
C51 C52 C53 C54 -1.1(14) . . . . ?
C52 C51 C56 C57 -34.5(11) . . . . ?
C52 C51 C56 C58 89.0(10) . . . . ?
C52 C53 C54 C55 0.1(14) . . . . ?
C53 C54 C55 C50 1.8(12) . . . . ?
C53 C54 C55 C59 177.3(12) . . . . ?
C53 C54 C55 C59A -177(2) . . . . ?
C54 C55 C59 C60 62(2) . . . . ?
C54 C55 C59 C61 -59.0(19) . . . . ?
C54 C55 C59A C60A 48(5) . . . . ?
C54 C55 C59A C61A -85(6) . . . . ?
C55 C50 C51 C52 2.0(12) . . . . ?
C55 C50 C51 C56 178.6(8) . . . . ?
C56 C51 C52 C53 -176.6(8) . . . . ?
C63 C64 C65 C66 172.2(12) . . . . ?
C63 C64 N6 C68 -175.2(12) . . . . ?
C64 C65 C66 C67 2(2) . . . . ?
C65 C64 N6 C68 0(2) . . . . ?
C65 C66 C67 C68 1(3) . . . . ?
C66 C67 C68 N6 -4(3) . . . . ?
C67 C68 N6 C64 3(3) . . . . ?
N6 C64 C65 C66 -3(2) . . . . ?
C63A C64A C65A C66A -176(4) . . . . ?
C63A C64A N6A C68A -179(3) . . . . ?
C64A C65A C66A C67A -7(7) . . . . ?
C65A C64A N6A C68A -5(6) . . . . ?
C65A C66A C67A C68A -1(8) . . . . ?
C66A C67A C68A N6A 7(8) . . . . ?
C67A C68A N6A C64A -3(6) . . . . ?
N6A C64A C65A C66A 10(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_MG-81-A_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2j8q8t
_database_code_depnum_ccdc_archive 'CCDC 2332076'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3qi02672h 2024
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Au N3'
_chemical_formula_sum            'C34 H40 Au N3'
_chemical_formula_weight         687.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H40AuN3
_chemical_oxdiff_usercomment     MG-81-A
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.44188(14)
_cell_length_b                   17.18986(17)
_cell_length_c                   14.77817(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.9949(11)
_cell_angle_gamma                90
_cell_volume                     3121.80(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51220
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      31.1990
_cell_measurement_theta_min      2.0330
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    4.738
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 2 0.0639
4 2 -4 0.0601
2 2 4 0.0606
2 2 -2 0.0580
-4 -2 4 0.0643
-2 2 4 0.0569
2 4 -4 0.0535
-2 -4 -2 0.0645
2 -2 -4 0.0604
-2 2 2 0.0621
0 -2 -2 0.0522
-2 0 0 0.0740
0 -4 -2 0.0469
2 0 0 0.0570
0 2 4 0.0484
0 -4 2 0.0369
0 4 -2 0.0453
-2 2 0 0.0705
-2 7 -2 0.0561
-7 2 -4 0.0801
-2 0 6 0.0532
2 0 -6 0.0570

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.1704 -2.1712 2.1650 -0.0519 -0.1319 0.1027
4.3418 2.1725 -4.3307 0.0649 0.2800 -0.1265
2.1676 2.1722 4.3351 -0.1963 -0.0431 -0.1893
2.1704 2.1712 -2.1650 0.0519 0.1319 -0.1027
-4.3418 -2.1725 4.3307 -0.0649 -0.2800 0.1265
-2.1734 2.1689 4.3331 -0.0568 -0.2226 -0.0841
2.1702 4.3407 -4.3310 0.1737 0.1740 -0.1528
-2.1675 -4.3417 -2.1691 0.0746 0.0010 0.2394
2.1734 -2.1689 -4.3331 0.0568 0.2226 0.0841
-2.1725 2.1686 2.1664 0.0260 -0.1643 -0.0552
0.0020 -2.1702 -2.1674 0.0438 0.0746 0.1078
-2.1705 -0.0016 -0.0010 0.0698 -0.0898 0.0526
0.0030 -4.3401 -2.1681 0.0048 0.0908 0.1868
2.1705 0.0016 0.0010 -0.0698 0.0898 -0.0526
-0.0029 2.1706 4.3341 -0.1266 -0.1329 -0.1367
0.0012 -4.3394 2.1653 -0.1607 -0.0259 0.1291
-0.0012 4.3394 -2.1653 0.1607 0.0259 -0.1291
-2.1716 2.1682 -0.0003 0.1087 -0.1060 -0.0263
-2.1728 6.5077 -2.1656 0.2694 -0.0801 -0.1554
-6.5107 2.1643 -4.3357 0.4138 -0.1689 0.1366
-2.1733 -0.0006 6.4991 -0.1785 -0.2648 -0.0340
2.1733 0.0006 -6.4991 0.1785 0.2648 0.0340

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            121197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.459
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  57.00   0.50   24.00    --  -23.82  37.00  55.00  226
  2  ω   -105.00   8.00   0.50   24.00    --  -23.82 -37.00-100.00  226
  3  ω     -8.00 106.00   0.50   24.00    --   24.29  37.00  55.00  228
  4  ω    -57.00  21.00   0.50   24.00    --   24.29 -37.00-100.00  156
  5  ω   -108.00   5.00   0.50   24.00    --  -23.82 -19.00 120.00  226
  6  ω   -109.00 -63.00   0.50   24.00    --  -23.82-178.00   0.00   92
  7  ω    -61.00   5.00   0.50   24.00    --   24.29 -19.00 150.00  132
  8  ω     42.00 107.00   0.50   24.00    --   24.29 178.00  30.00  130
  9  ω     -3.00 100.00   0.50   24.00    --   24.29  57.00 -90.00  206
 10  ω    -23.00  69.00   0.50   24.00    --   24.29 -99.00  90.00  184
 11  ω     -3.00 100.00   0.50   24.00    --   24.29  57.00-120.00  206
 12  ω     42.00 107.00   0.50   24.00    --   24.29 178.00-120.00  130
 13  ω     -3.00 100.00   0.50   24.00    --   24.29  57.00 120.00  206
 14  ω   -109.00 -61.00   0.50   24.00    --  -23.82 178.00 150.00   96
 15  ω    -10.00  53.00   0.50   24.00    --   24.29  77.00   0.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0321458000
_diffrn_orient_matrix_UB_12      0.0179515000
_diffrn_orient_matrix_UB_13      -0.0382116000
_diffrn_orient_matrix_UB_21      0.0413733000
_diffrn_orient_matrix_UB_22      -0.0074499000
_diffrn_orient_matrix_UB_23      -0.0269024000
_diffrn_orient_matrix_UB_31      -0.0242093000
_diffrn_orient_matrix_UB_32      -0.0363979000
_diffrn_orient_matrix_UB_33      -0.0133281000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                19678
_reflns_number_total             24238
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.89a 64-bit (release 24-03-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.322
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 8105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         24238
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+3.4377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C4 \\sim N1-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A \\sim C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A \\sim C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A \\sim C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.02
 C9-C13 \\sim C9-C13A
 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C10A-C11A \\sim C10A-C12A
 with sigma of 0.02
 C13-C14 \\sim C13-C15 \\sim C13A-C14A \\sim C13A-C15A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C4-C6 \\sim C5-C7 \\sim C6-C8 \\sim C7-C9 \\sim C4-C8 \\sim C5-C9 \\sim
C4A-C6A \\sim C5A-C7A \\sim C6A-C8A ~
 C7A-C9A \\sim C4A-C8A \\sim C5A-C9A
 with sigma of 0.04
 C6-C9 \\sim C6A-C9A \\sim C4-C7 \\sim C4A-C7A \\sim C5-C8 \\sim C5A-C8A
 with sigma of 0.06
 C16-C17 \\sim C16-C21 \\sim C16-C17A \\sim C16-C21A
 with sigma of 0.02
 C17-C18 \\sim C20-C21 \\sim C17A-C18A \\sim C20A-C21A
 with sigma of 0.02
 C18-C19 \\sim C19-C20 \\sim C18A-C19A \\sim C19A-C20A
 with sigma of 0.02
 C16-C19 \\sim C16-C19A
 with sigma of 0.06
 C17-C20 \\sim C18-C21 \\sim C17A-C20A \\sim C18A-C21A
 with sigma of 0.06
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C22-C23 \\sim C22-C24 \\sim C22A-C23A \\sim C22A-C24A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 C21-C25 \\sim C21A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25-C27 \\sim C25A-C26A \\sim C25A-C27A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.06
 C31-C34 \\sim C31A-C34A
 with sigma of 0.06
 C32-N3 \\sim C32A-N3A
 with sigma of 0.06
 C39-C44 \\sim C39-C44A
 with sigma of 0.02
 C44-C45 \\sim C44-C46 \\sim C44A-C45A \\sim C44A-C46A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
 C55-C59 \\sim C55-C59A
 with sigma of 0.02
 C59-C60 \\sim C59-C61 \\sim C59A-C60A \\sim C59A-C61A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.04
 C64-C67 \\sim C64A-C67A
 with sigma of 0.06
 C65-C68 \\sim C65A-C68A
 with sigma of 0.06
 C66-N6 \\sim C66A-N6A
 with sigma of 0.06
 Au2-C62 \\sim Au2-C62A
 with sigma of 0.02
 Au2-C63A \\sim Au2-C63A
 with sigma of 0.04
3. Restrained planarity
 C4, C5, C6, C7, C8, C9, C10, C13
 with sigma of 0.008
 C4A, C5A, C6A, C7A, C8A, C9A, C10A, C13A
 with sigma of 0.008
 C16, C17, C18, C19, C20, C21
 with sigma of 0.008
 C16, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.008
 C30, C31, C32, C33, C34, N3
 with sigma of 0.008
 C30A, C31A, C32A, C33A, C34A, N3A
 with sigma of 0.008
 C62, C63, C64, C65, C66, C67, C68, N6
 with sigma of 0.008
 C62A, C63A, C64A, C65A, C66A, C67A, C68A, N6A
 with sigma of 0.008
4. Rigid bond restraints
 Au2, C62, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.006 and sigma for terminal
atoms of 0.012
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(N3A)
Uanis(C32) = Uanis(C34A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C32A)
Uanis(N3) = Uanis(C31A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C59) = Uanis(C59A)
Uanis(C60) = Uanis(C60A)
Uanis(C61) = Uanis(C61A)
Uanis(C62) = Uanis(C62A)
Uanis(C63) = Uanis(C63A)
Uanis(C64) = Uanis(C64A)
Uanis(C65) = Uanis(N6A)
Uanis(N6) = Uanis(C65A)
Uanis(C68) = Uanis(C66A)
Uanis(C66) = Uanis(C68A)
Uanis(C67) = Uanis(C67A)
6. Same fragment restrains
{C30, C31, C32, C33, C34, N3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C30A, C31A, C32A, C33A, C34A, N3A}
{C62, C63, C64, C65, C66, C67, C68, N6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A, C66A, C67A, C68A, N6A}
7. Others
 Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25A)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(N3A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(N3)=FVAR(3)
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=
 Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(4)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=FVAR(4)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(5)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=FVAR(5)
 Sof(C62A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=
 Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(N6A)=1-FVAR(6)
 Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=
 Sof(H67)=Sof(C68)=Sof(H68)=Sof(N6)=FVAR(6)
8.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C10A(H10A), C13A(H13A), C22(H22), C25(H25), C22A(H22A),
 C25A(H25A), C44(H44), C44A(H44A), C47(H47), C56(H56), C59(H59), C59A(H59A)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C6A(H6A), C7A(H7A), C8A(H8A),
 C18(H18), C19(H19), C20(H20), C18A(H18A), C19A(H19A), C20A(H20A), C31(H31),
 C32(H32), C33(H33), C34(H34), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
 C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C52(H52), C53(H53), C54(H54),
  C65(H65), C66(H66), C67(H67), C68(H68), C65A(H65A), C66A(H66A), C67A(H67A),
 C68A(H68A)
8.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.97731(2) 0.71366(2) 0.13957(2) 0.04000(7) Uani 1 1 d . . . . .
N1 N 0.9742(4) 0.8872(3) 0.0948(3) 0.0354(11) Uani 1 1 d D . . . .
C1 C 1.0020(5) 0.8145(3) 0.0752(4) 0.0370(11) Uani 1 1 d . . . . .
N2 N 1.0477(4) 0.8225(3) -0.0017(3) 0.0376(9) Uani 1 1 d . . . . .
C2 C 1.0480(5) 0.8995(3) -0.0288(4) 0.0394(11) Uani 1 1 d . . . . .
H2 H 1.076238 0.919829 -0.080113 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0004(5) 0.9398(3) 0.0319(4) 0.0412(12) Uani 1 1 d . . . . .
H3 H 0.987278 0.994217 0.031448 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9218(11) 0.9087(5) 0.1705(7) 0.0443(18) Uani 0.732(11) 1 d D . P A 1
C5 C 0.8093(12) 0.9060(6) 0.1608(8) 0.045(2) Uani 0.732(11) 1 d D . P A 1
C6 C 0.7633(10) 0.9306(5) 0.2364(7) 0.057(3) Uani 0.732(11) 1 d D . P A 1
H6 H 0.686560 0.930196 0.233926 0.068 Uiso 0.732(11) 1 calc R U P A 1
C7 C 0.8290(10) 0.9550(6) 0.3138(7) 0.065(3) Uani 0.732(11) 1 d D U P A 1
H7 H 0.796070 0.970963 0.364594 0.077 Uiso 0.732(11) 1 calc R U P A 1
C8 C 0.9410(10) 0.9578(5) 0.3220(7) 0.067(3) Uani 0.732(11) 1 d D U P A 1
H8 H 0.983060 0.975776 0.377236 0.081 Uiso 0.732(11) 1 calc R U P A 1
C9 C 0.9922(9) 0.9344(5) 0.2494(7) 0.050(3) Uani 0.732(11) 1 d D . P A 1
C10 C 0.740(2) 0.8780(10) 0.0733(11) 0.042(2) Uani 0.732(11) 1 d D . P A 1
H10 H 0.789637 0.866100 0.028129 0.050 Uiso 0.732(11) 1 calc R U P A 1
C11 C 0.6833(13) 0.8029(9) 0.0925(9) 0.057(3) Uani 0.732(11) 1 d D . P A 1
H11A H 0.737759 0.764689 0.118880 0.085 Uiso 0.732(11) 1 calc R U P A 1
H11B H 0.642851 0.782502 0.035190 0.085 Uiso 0.732(11) 1 calc R U P A 1
H11C H 0.632848 0.813103 0.135808 0.085 Uiso 0.732(11) 1 calc R U P A 1
C12 C 0.656(4) 0.938(2) 0.029(5) 0.065(7) Uani 0.732(11) 1 d D . P A 1
H12A H 0.599686 0.944718 0.067847 0.097 Uiso 0.732(11) 1 calc R U P A 1
H12B H 0.622430 0.918948 -0.031485 0.097 Uiso 0.732(11) 1 calc R U P A 1
H12C H 0.692264 0.987502 0.022382 0.097 Uiso 0.732(11) 1 calc R U P A 1
C13 C 1.1141(9) 0.9351(5) 0.2570(6) 0.052(2) Uani 0.732(11) 1 d D U P A 1
H13 H 1.132676 0.938333 0.193672 0.062 Uiso 0.732(11) 1 calc R U P A 1
C14 C 1.1571(10) 0.8577(8) 0.2986(10) 0.070(3) Uani 0.732(11) 1 d D U P A 1
H14A H 1.148276 0.856023 0.363324 0.105 Uiso 0.732(11) 1 calc R U P A 1
H14B H 1.234394 0.852616 0.293526 0.105 Uiso 0.732(11) 1 calc R U P A 1
H14C H 1.116279 0.814858 0.265699 0.105 Uiso 0.732(11) 1 calc R U P A 1
C15 C 1.1732(11) 1.0000(8) 0.3130(9) 0.073(3) Uani 0.732(11) 1 d D U P A 1
H15A H 1.125907 1.021980 0.353627 0.109 Uiso 0.732(11) 1 calc R U P A 1
H15B H 1.192636 1.040611 0.271978 0.109 Uiso 0.732(11) 1 calc R U P A 1
H15C H 1.239499 0.979401 0.349832 0.109 Uiso 0.732(11) 1 calc R U P A 1
C4A C 0.908(3) 0.9131(14) 0.1670(19) 0.0443(18) Uani 0.268(11) 1 d D . P A 2
C5A C 0.794(3) 0.9034(15) 0.150(2) 0.045(2) Uani 0.268(11) 1 d D . P A 2
C6A C 0.726(2) 0.9230(14) 0.215(2) 0.057(3) Uani 0.268(11) 1 d D . P A 2
H6A H 0.649717 0.915664 0.200892 0.068 Uiso 0.268(11) 1 calc R U P A 2
C7A C 0.773(2) 0.9529(15) 0.2973(18) 0.065(3) Uani 0.268(11) 1 d D . P A 2
H7A H 0.728460 0.966239 0.341469 0.077 Uiso 0.268(11) 1 calc R U P A 2
C8A C 0.884(3) 0.9639(14) 0.3177(16) 0.067(3) Uani 0.268(11) 1 d D . P A 2
H8A H 0.914333 0.984915 0.375487 0.081 Uiso 0.268(11) 1 calc R U P A 2
C9A C 0.952(2) 0.9447(11) 0.255(2) 0.050(3) Uani 0.268(11) 1 d D . P A 2
C10A C 0.737(7) 0.871(3) 0.061(3) 0.042(2) Uani 0.268(11) 1 d D . P A 2
H10A H 0.793049 0.859670 0.021499 0.050 Uiso 0.268(11) 1 calc R U P A 2
C11A C 0.668(4) 0.799(3) 0.065(3) 0.057(3) Uani 0.268(11) 1 d D . P A 2
H11D H 0.691233 0.771330 0.122853 0.085 Uiso 0.268(11) 1 calc R U P A 2
H11E H 0.676633 0.764519 0.013616 0.085 Uiso 0.268(11) 1 calc R U P A 2
H11F H 0.591332 0.813762 0.060822 0.085 Uiso 0.268(11) 1 calc R U P A 2
C12A C 0.666(11) 0.938(6) 0.018(14) 0.065(7) Uani 0.268(11) 1 d D . P A 2
H12D H 0.624022 0.959546 0.063031 0.097 Uiso 0.268(11) 1 calc R U P A 2
H12E H 0.615897 0.918666 -0.035095 0.097 Uiso 0.268(11) 1 calc R U P A 2
H12F H 0.712266 0.978725 -0.001803 0.097 Uiso 0.268(11) 1 calc R U P A 2
C13A C 1.065(2) 0.9538(13) 0.2706(17) 0.052(2) Uani 0.268(11) 1 d D . P A 2
H13A H 1.086794 0.964818 0.209754 0.062 Uiso 0.268(11) 1 calc R U P A 2
C14A C 1.124(3) 0.8791(18) 0.306(3) 0.070(3) Uani 0.268(11) 1 d D . P A 2
H14D H 1.102154 0.864765 0.365032 0.105 Uiso 0.268(11) 1 calc R U P A 2
H14E H 1.202364 0.887697 0.314416 0.105 Uiso 0.268(11) 1 calc R U P A 2
H14F H 1.103985 0.837063 0.261899 0.105 Uiso 0.268(11) 1 calc R U P A 2
C15A C 1.116(3) 1.018(2) 0.336(2) 0.073(3) Uani 0.268(11) 1 d D . P A 2
H15D H 1.105406 1.068274 0.305630 0.109 Uiso 0.268(11) 1 calc R U P A 2
H15E H 1.194294 1.007447 0.352789 0.109 Uiso 0.268(11) 1 calc R U P A 2
H15F H 1.081895 1.017738 0.391356 0.109 Uiso 0.268(11) 1 calc R U P A 2
C16 C 1.0913(5) 0.7581(3) -0.0465(4) 0.0448(13) Uani 1 1 d D . . . .
C17 C 1.0121(17) 0.7128(11) -0.1041(11) 0.056(3) Uani 0.585(8) 1 d D . P B 1
C18 C 1.0502(15) 0.6501(14) -0.1521(17) 0.064(4) Uani 0.585(8) 1 d D . P B 1
H18 H 0.999674 0.618930 -0.191047 0.077 Uiso 0.585(8) 1 calc R U P B 1
C19 C 1.1586(14) 0.6338(12) -0.1432(12) 0.061(4) Uani 0.585(8) 1 d D . P B 1
H19 H 1.182670 0.591259 -0.175868 0.073 Uiso 0.585(8) 1 calc R U P B 1
C20 C 1.2335(13) 0.6784(9) -0.0872(8) 0.049(3) Uani 0.585(8) 1 d D . P B 1
H20 H 1.308518 0.665757 -0.082209 0.059 Uiso 0.585(8) 1 calc R U P B 1
C21 C 1.2024(10) 0.7420(9) -0.0371(8) 0.041(3) Uani 0.585(8) 1 d D . P B 1
C22 C 0.8910(19) 0.7301(13) -0.1291(16) 0.072(3) Uani 0.585(8) 1 d D . P B 1
H22 H 0.863140 0.738387 -0.069892 0.086 Uiso 0.585(8) 1 calc R U P B 1
C23 C 0.8172(13) 0.6675(13) -0.1819(13) 0.098(6) Uani 0.585(8) 1 d D . P B 1
H23A H 0.846911 0.652291 -0.236925 0.147 Uiso 0.585(8) 1 calc R U P B 1
H23B H 0.743737 0.688606 -0.199694 0.147 Uiso 0.585(8) 1 calc R U P B 1
H23C H 0.814039 0.621892 -0.142614 0.147 Uiso 0.585(8) 1 calc R U P B 1
C24 C 0.8617(14) 0.8048(11) -0.1871(14) 0.093(4) Uani 0.585(8) 1 d D U P B 1
H24A H 0.894083 0.850210 -0.153167 0.140 Uiso 0.585(8) 1 calc R U P B 1
H24B H 0.782405 0.810817 -0.199538 0.140 Uiso 0.585(8) 1 calc R U P B 1
H24C H 0.890031 0.800395 -0.245122 0.140 Uiso 0.585(8) 1 calc R U P B 1
C25 C 1.2815(12) 0.7913(11) 0.0252(10) 0.052(4) Uani 0.585(8) 1 d D . P B 1
H25 H 1.238879 0.832541 0.051615 0.062 Uiso 0.585(8) 1 calc R U P B 1
C26 C 1.3391(17) 0.7421(12) 0.1049(12) 0.086(5) Uani 0.585(8) 1 d D . P B 1
H26A H 1.289343 0.732605 0.148989 0.129 Uiso 0.585(8) 1 calc R U P B 1
H26B H 1.403556 0.769905 0.135314 0.129 Uiso 0.585(8) 1 calc R U P B 1
H26C H 1.361348 0.692264 0.081397 0.129 Uiso 0.585(8) 1 calc R U P B 1
C27 C 1.3595(12) 0.8317(10) -0.0294(12) 0.067(4) Uani 0.585(8) 1 d D . P B 1
H27A H 1.388711 0.793649 -0.068542 0.100 Uiso 0.585(8) 1 calc R U P B 1
H27B H 1.419436 0.855043 0.012796 0.100 Uiso 0.585(8) 1 calc R U P B 1
H27C H 1.320563 0.872532 -0.067696 0.100 Uiso 0.585(8) 1 calc R U P B 1
C17A C 1.026(2) 0.7139(16) -0.1153(16) 0.056(3) Uani 0.415(8) 1 d D . P B 2
C18A C 1.082(2) 0.651(2) -0.148(3) 0.064(4) Uani 0.415(8) 1 d D . P B 2
H18A H 1.043414 0.618732 -0.194219 0.077 Uiso 0.415(8) 1 calc R U P B 2
C19A C 1.188(2) 0.6349(18) -0.1161(17) 0.061(4) Uani 0.415(8) 1 d D . P B 2
H19A H 1.221934 0.591800 -0.140141 0.073 Uiso 0.415(8) 1 calc R U P B 2
C20A C 1.2453(19) 0.6802(13) -0.0499(11) 0.049(3) Uani 0.415(8) 1 d D . P B 2
H20A H 1.319355 0.667532 -0.029110 0.059 Uiso 0.415(8) 1 calc R U P B 2
C21A C 1.2007(13) 0.7448(13) -0.0107(12) 0.041(3) Uani 0.415(8) 1 d D . P B 2
C22A C 0.905(3) 0.732(2) -0.128(2) 0.072(3) Uani 0.415(8) 1 d D . P B 2
H22A H 0.889262 0.780473 -0.094492 0.086 Uiso 0.415(8) 1 calc R U P B 2
C23A C 0.8407(19) 0.6615(17) -0.1011(18) 0.098(6) Uani 0.415(8) 1 d D . P B 2
H23D H 0.882671 0.613868 -0.106362 0.147 Uiso 0.415(8) 1 calc R U P B 2
H23E H 0.771021 0.658153 -0.142355 0.147 Uiso 0.415(8) 1 calc R U P B 2
H23F H 0.827340 0.667356 -0.037890 0.147 Uiso 0.415(8) 1 calc R U P B 2
C24A C 0.886(2) 0.7430(17) -0.2330(18) 0.093(4) Uani 0.415(8) 1 d D . P B 2
H24D H 0.913294 0.794112 -0.248095 0.140 Uiso 0.415(8) 1 calc R U P B 2
H24E H 0.808182 0.739363 -0.256344 0.140 Uiso 0.415(8) 1 calc R U P B 2
H24F H 0.925119 0.702254 -0.261152 0.140 Uiso 0.415(8) 1 calc R U P B 2
C25A C 1.2722(18) 0.7940(17) 0.0583(14) 0.052(4) Uani 0.415(8) 1 d D . P B 2
H25A H 1.232065 0.842440 0.069937 0.062 Uiso 0.415(8) 1 calc R U P B 2
C26A C 1.294(2) 0.7461(18) 0.1470(17) 0.086(5) Uani 0.415(8) 1 d D . P B 2
H26D H 1.225938 0.721725 0.158275 0.129 Uiso 0.415(8) 1 calc R U P B 2
H26E H 1.321476 0.780378 0.198430 0.129 Uiso 0.415(8) 1 calc R U P B 2
H26F H 1.347818 0.705720 0.141025 0.129 Uiso 0.415(8) 1 calc R U P B 2
C27A C 1.3765(17) 0.8163(14) 0.0206(17) 0.067(4) Uani 0.415(8) 1 d D . P B 2
H27D H 1.423686 0.770574 0.021291 0.100 Uiso 0.415(8) 1 calc R U P B 2
H27E H 1.414987 0.857279 0.058910 0.100 Uiso 0.415(8) 1 calc R U P B 2
H27F H 1.357375 0.835304 -0.042365 0.100 Uiso 0.415(8) 1 calc R U P B 2
C28 C 0.9503(5) 0.6121(4) 0.1971(4) 0.0445(13) Uani 1 1 d . . . . .
C29 C 0.9299(5) 0.5535(4) 0.2346(4) 0.0435(12) Uani 1 1 d D . . . .
C30 C 0.8997(10) 0.4815(7) 0.2764(9) 0.034(2) Uani 0.77(3) 1 d D U P C 1
C31 C 0.8763(11) 0.4812(9) 0.3684(10) 0.047(2) Uani 0.77(3) 1 d D . P C 1
H31 H 0.883435 0.527572 0.403717 0.056 Uiso 0.77(3) 1 calc R U P C 1
C32 C 0.8435(8) 0.4135(10) 0.4051(7) 0.049(2) Uani 0.77(3) 1 d D U P C 1
H32 H 0.827535 0.412508 0.465913 0.059 Uiso 0.77(3) 1 calc R U P C 1
C33 C 0.8342(8) 0.3475(8) 0.3528(9) 0.047(2) Uani 0.77(3) 1 d D U P C 1
H33 H 0.812243 0.299529 0.376014 0.057 Uiso 0.77(3) 1 calc R U P C 1
C34 C 0.8581(10) 0.3533(7) 0.2646(9) 0.050(2) Uani 0.77(3) 1 d D U P C 1
H34 H 0.851106 0.307669 0.227846 0.060 Uiso 0.77(3) 1 calc R U P C 1
N3 N 0.8902(10) 0.4181(8) 0.2278(8) 0.0441(18) Uani 0.77(3) 1 d D . P C 1
C30A C 0.896(4) 0.492(2) 0.287(3) 0.034(2) Uani 0.23(3) 1 d D . P C 2
C31A C 0.898(4) 0.419(3) 0.241(3) 0.0441(18) Uani 0.23(3) 1 d D . P C 2
H31A H 0.918636 0.414892 0.182156 0.053 Uiso 0.23(3) 1 calc R U P C 2
C32A C 0.868(3) 0.356(2) 0.288(3) 0.050(2) Uani 0.23(3) 1 d D . P C 2
H32A H 0.867153 0.305317 0.262608 0.060 Uiso 0.23(3) 1 calc R U P C 2
C33A C 0.840(3) 0.367(2) 0.374(3) 0.047(2) Uani 0.23(3) 1 d D . P C 2
H33A H 0.819269 0.324124 0.406992 0.057 Uiso 0.23(3) 1 calc R U P C 2
C34A C 0.841(3) 0.441(2) 0.411(2) 0.049(2) Uani 0.23(3) 1 d D . P C 2
H34A H 0.821196 0.447538 0.469875 0.059 Uiso 0.23(3) 1 calc R U P C 2
N3A N 0.870(3) 0.502(2) 0.367(3) 0.047(2) Uani 0.23(3) 1 d D . P C 2
Au2 Au 0.48571(2) 0.29487(2) 0.63821(2) 0.04173(7) Uani 1 1 d D U . . .
N4 N 0.3661(4) 0.1987(3) 0.4865(3) 0.0397(10) Uani 1 1 d . . . . .
C35 C 0.4383(4) 0.1992(3) 0.5641(4) 0.0381(11) Uani 1 1 d . . . . .
N5 N 0.4760(4) 0.1236(3) 0.5725(4) 0.0361(10) Uani 1 1 d . . . . .
C36 C 0.4288(6) 0.0796(4) 0.5003(4) 0.0464(14) Uani 1 1 d . . . . .
H36 H 0.442757 0.026279 0.490018 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3594(5) 0.1253(3) 0.4467(4) 0.0448(13) Uani 1 1 d . . . . .
H37 H 0.313897 0.110470 0.391685 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3042(5) 0.2660(3) 0.4533(4) 0.0424(12) Uani 1 1 d . . . . .
C39 C 0.2007(5) 0.2761(4) 0.4774(4) 0.0460(13) Uani 1 1 d D . . . .
C40 C 0.1442(5) 0.3421(4) 0.4464(5) 0.0508(14) Uani 1 1 d . . . . .
H40 H 0.073644 0.350670 0.461479 0.061 Uiso 1 1 calc R U . . .
C41 C 0.1883(6) 0.3958(4) 0.3940(5) 0.0538(15) Uani 1 1 d . . . . .
H41 H 0.147660 0.440741 0.372709 0.065 Uiso 1 1 calc R U . . .
C42 C 0.2922(6) 0.3851(4) 0.3717(5) 0.0555(16) Uani 1 1 d . . . . .
H42 H 0.322453 0.423141 0.336460 0.067 Uiso 1 1 calc R U . . .
C43 C 0.3509(5) 0.3194(3) 0.4006(5) 0.0449(13) Uani 1 1 d . . . . .
C44 C 0.160(2) 0.2188(14) 0.5433(13) 0.056(4) Uani 0.569(19) 1 d D . P D 1
H44 H 0.207671 0.171634 0.548105 0.067 Uiso 0.569(19) 1 calc R U P D 1
C45 C 0.1663(19) 0.2546(14) 0.6381(12) 0.085(5) Uani 0.569(19) 1 d D . P D 1
H45A H 0.241173 0.271163 0.660305 0.128 Uiso 0.569(19) 1 calc R U P D 1
H45B H 0.143963 0.216003 0.680306 0.128 Uiso 0.569(19) 1 calc R U P D 1
H45C H 0.117733 0.299764 0.634920 0.128 Uiso 0.569(19) 1 calc R U P D 1
C46 C 0.0436(17) 0.1944(17) 0.5043(18) 0.078(7) Uani 0.569(19) 1 d D . P D 1
H46A H 0.012010 0.165711 0.551060 0.117 Uiso 0.569(19) 1 calc R U P D 1
H46B H 0.044679 0.160988 0.450677 0.117 Uiso 0.569(19) 1 calc R U P D 1
H46C H -0.000270 0.240771 0.486201 0.117 Uiso 0.569(19) 1 calc R U P D 1
C44A C 0.144(3) 0.2136(18) 0.5263(19) 0.056(4) Uani 0.431(19) 1 d D . P D 2
H44A H 0.199417 0.172667 0.547908 0.067 Uiso 0.431(19) 1 calc R U P D 2
C45A C 0.103(3) 0.2466(18) 0.6105(16) 0.085(5) Uani 0.431(19) 1 d D . P D 2
H45D H 0.162756 0.273510 0.649314 0.128 Uiso 0.431(19) 1 calc R U P D 2
H45E H 0.076462 0.204068 0.645244 0.128 Uiso 0.431(19) 1 calc R U P D 2
H45F H 0.043803 0.283348 0.591094 0.128 Uiso 0.431(19) 1 calc R U P D 2
C46A C 0.051(3) 0.174(2) 0.462(2) 0.078(7) Uani 0.431(19) 1 d D . P D 2
H46D H 0.014258 0.212584 0.419339 0.117 Uiso 0.431(19) 1 calc R U P D 2
H46E H -0.000949 0.152112 0.498695 0.117 Uiso 0.431(19) 1 calc R U P D 2
H46F H 0.080614 0.132479 0.428158 0.117 Uiso 0.431(19) 1 calc R U P D 2
C47 C 0.4632(6) 0.3076(4) 0.3732(6) 0.0598(19) Uani 1 1 d . . . . .
H47 H 0.493872 0.258496 0.403114 0.072 Uiso 1 1 calc R U . . .
C48 C 0.4578(7) 0.2974(6) 0.2724(6) 0.077(2) Uani 1 1 d . . . . .
H48A H 0.430637 0.345381 0.240971 0.116 Uiso 1 1 calc R U . . .
H48B H 0.408488 0.254361 0.251401 0.116 Uiso 1 1 calc R U . . .
H48C H 0.530584 0.285821 0.258558 0.116 Uiso 1 1 calc R U . . .
C49 C 0.5400(6) 0.3741(4) 0.4106(6) 0.0579(17) Uani 1 1 d . . . . .
H49A H 0.614089 0.361885 0.400424 0.087 Uiso 1 1 calc R U . . .
H49B H 0.538929 0.380267 0.476340 0.087 Uiso 1 1 calc R U . . .
H49C H 0.515821 0.422508 0.378729 0.087 Uiso 1 1 calc R U . . .
C50 C 0.5638(4) 0.0992(3) 0.6460(4) 0.0363(10) Uani 1 1 d . . . . .
C51 C 0.5349(5) 0.0691(3) 0.7251(4) 0.0380(11) Uani 1 1 d . . . . .
C52 C 0.6215(5) 0.0476(4) 0.7938(4) 0.0463(13) Uani 1 1 d . . . . .
H52 H 0.606580 0.025685 0.849573 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7283(5) 0.0582(4) 0.7805(5) 0.0530(15) Uani 1 1 d . . . . .
H53 H 0.785896 0.045058 0.828113 0.064 Uiso 1 1 calc R U . . .
C54 C 0.7522(5) 0.0873(4) 0.6995(5) 0.0480(14) Uani 1 1 d . . . . .
H54 H 0.825989 0.092988 0.691393 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6705(5) 0.1083(3) 0.6300(4) 0.0434(13) Uani 1 1 d D . . . .
C56 C 0.4184(5) 0.0633(4) 0.7420(4) 0.0420(13) Uani 1 1 d . . . . .
H56 H 0.371461 0.056788 0.681052 0.050 Uiso 1 1 calc R U . . .
C57 C 0.3982(5) -0.0077(4) 0.8013(5) 0.0516(15) Uani 1 1 d . . . . .
H57A H 0.426223 -0.054713 0.775638 0.077 Uiso 1 1 calc R U . . .
H57B H 0.319941 -0.013401 0.801730 0.077 Uiso 1 1 calc R U . . .
H57C H 0.435687 0.000136 0.864029 0.077 Uiso 1 1 calc R U . . .
C58 C 0.3817(6) 0.1371(4) 0.7850(5) 0.0582(17) Uani 1 1 d . . . . .
H58A H 0.424362 0.144204 0.846063 0.087 Uiso 1 1 calc R U . . .
H58B H 0.304359 0.132833 0.790343 0.087 Uiso 1 1 calc R U . . .
H58C H 0.392635 0.181891 0.746446 0.087 Uiso 1 1 calc R U . . .
C59 C 0.6934(14) 0.1438(9) 0.5419(9) 0.056(3) Uani 0.72(3) 1 d D U P E 1
H59 H 0.623374 0.156619 0.501641 0.068 Uiso 0.72(3) 1 calc R U P E 1
C60 C 0.7603(17) 0.0877(11) 0.4919(13) 0.075(4) Uani 0.72(3) 1 d D U P E 1
H60A H 0.828672 0.075175 0.531718 0.112 Uiso 0.72(3) 1 calc R U P E 1
H60B H 0.776142 0.112291 0.435614 0.112 Uiso 0.72(3) 1 calc R U P E 1
H60C H 0.718645 0.039843 0.476411 0.112 Uiso 0.72(3) 1 calc R U P E 1
C61 C 0.7589(13) 0.2202(9) 0.5689(14) 0.067(4) Uani 0.72(3) 1 d D . P E 1
H61A H 0.712250 0.257641 0.594303 0.101 Uiso 0.72(3) 1 calc R U P E 1
H61B H 0.782963 0.242495 0.514399 0.101 Uiso 0.72(3) 1 calc R U P E 1
H61C H 0.822442 0.208296 0.614814 0.101 Uiso 0.72(3) 1 calc R U P E 1
C59A C 0.710(4) 0.136(2) 0.545(3) 0.056(3) Uani 0.28(3) 1 d D . P E 2
H59A H 0.645886 0.126878 0.496778 0.068 Uiso 0.28(3) 1 calc R U P E 2
C60A C 0.797(4) 0.082(3) 0.515(4) 0.075(4) Uani 0.28(3) 1 d D . P E 2
H60D H 0.795421 0.031073 0.544670 0.112 Uiso 0.28(3) 1 calc R U P E 2
H60E H 0.869558 0.105086 0.531746 0.112 Uiso 0.28(3) 1 calc R U P E 2
H60F H 0.782268 0.074853 0.447997 0.112 Uiso 0.28(3) 1 calc R U P E 2
C61A C 0.741(4) 0.221(2) 0.528(3) 0.067(4) Uani 0.28(3) 1 d D . P E 2
H61D H 0.688994 0.256195 0.550367 0.101 Uiso 0.28(3) 1 calc R U P E 2
H61E H 0.738806 0.229338 0.461871 0.101 Uiso 0.28(3) 1 calc R U P E 2
H61F H 0.814428 0.231894 0.559936 0.101 Uiso 0.28(3) 1 calc R U P E 2
C62 C 0.5297(8) 0.3913(5) 0.7141(6) 0.044(2) Uani 0.719(7) 1 d D U P F 1
C63 C 0.5593(7) 0.4395(5) 0.7691(6) 0.055(2) Uani 0.719(7) 1 d D U P F 1
C64 C 0.5959(8) 0.5003(5) 0.8380(7) 0.053(2) Uani 0.719(7) 1 d D . P F 1
C65 C 0.5359(9) 0.5662(6) 0.8416(8) 0.063(2) Uani 0.719(7) 1 d D U P F 1
H65 H 0.475498 0.575598 0.795042 0.076 Uiso 0.719(7) 1 calc R U P F 1
C66 C 0.5607(11) 0.6188(7) 0.9101(9) 0.068(3) Uani 0.719(7) 1 d D U P F 1
H66 H 0.517222 0.663665 0.914434 0.081 Uiso 0.719(7) 1 calc R U P F 1
C67 C 0.6558(11) 0.6033(8) 0.9757(9) 0.076(3) Uani 0.719(7) 1 d D U P F 1
H67 H 0.677200 0.637994 1.025252 0.091 Uiso 0.719(7) 1 calc R U P F 1
C68 C 0.7159(13) 0.5371(7) 0.9658(9) 0.080(3) Uani 0.719(7) 1 d D . P F 1
H68 H 0.781172 0.528173 1.007241 0.096 Uiso 0.719(7) 1 calc R U P F 1
N6 N 0.6846(10) 0.4851(5) 0.8990(7) 0.072(3) Uani 0.719(7) 1 d D . P F 1
C62A C 0.532(2) 0.4079(12) 0.6844(16) 0.044(2) Uani 0.281(7) 1 d D . P F 2
C63A C 0.5363(17) 0.4541(11) 0.7386(15) 0.055(2) Uani 0.281(7) 1 d D . P F 2
C64A C 0.5398(18) 0.5164(12) 0.8085(15) 0.053(2) Uani 0.281(7) 1 d D . P F 2
C65A C 0.613(3) 0.5103(15) 0.8872(19) 0.072(3) Uani 0.281(7) 1 d D . P F 2
H65A H 0.662857 0.468190 0.893362 0.086 Uiso 0.281(7) 1 calc R U P F 2
C66A C 0.617(3) 0.5613(16) 0.9559(19) 0.080(3) Uani 0.281(7) 1 d D . P F 2
H66A H 0.663658 0.555714 1.012914 0.096 Uiso 0.281(7) 1 calc R U P F 2
C67A C 0.545(3) 0.624(2) 0.935(2) 0.076(3) Uani 0.281(7) 1 d D . P F 2
H67A H 0.541104 0.661735 0.980693 0.091 Uiso 0.281(7) 1 calc R U P F 2
C68A C 0.481(2) 0.6332(14) 0.8521(17) 0.068(3) Uani 0.281(7) 1 d D . P F 2
H68A H 0.440154 0.679691 0.839749 0.081 Uiso 0.281(7) 1 calc R U P F 2
N6A N 0.4748(19) 0.5770(12) 0.7873(15) 0.063(2) Uani 0.281(7) 1 d D . P F 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 C1 2.024(5) . ?
Au1 C28 1.993(6) . ?
N1 C1 1.341(8) . ?
N1 C3 1.371(7) . ?
N1 C4 1.428(10) . ?
N1 C4A 1.510(19) . ?
C1 N2 1.355(7) . ?
N2 C2 1.384(7) . ?
N2 C16 1.438(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(11) . ?
C4 C9 1.415(12) . ?
C5 C6 1.398(11) . ?
C5 C10 1.517(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(12) . ?
C9 C13 1.503(14) . ?
C10 H10 1.0000 . ?
C10 C11 1.518(12) . ?
C10 C12 1.534(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.526(14) . ?
C13 C15 1.510(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4A C5A 1.413(19) . ?
C4A C9A 1.433(19) . ?
C5A C6A 1.41(2) . ?
C5A C10A 1.50(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.37(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.38(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.39(2) . ?
C9A C13A 1.39(4) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.52(2) . ?
C10A C12A 1.53(2) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.53(2) . ?
C13A C15A 1.53(2) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.428(14) . ?
C16 C21 1.395(13) . ?
C16 C17A 1.420(18) . ?
C16 C21A 1.400(17) . ?
C17 C18 1.412(16) . ?
C17 C22 1.524(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(14) . ?
C21 C25 1.501(15) . ?
C22 H22 1.0000 . ?
C22 C23 1.545(18) . ?
C22 C24 1.56(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.535(16) . ?
C25 C27 1.524(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17A C18A 1.408(19) . ?
C17A C22A 1.52(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.360(19) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.364(18) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.406(18) . ?
C21A C25A 1.50(2) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.54(2) . ?
C22A C24A 1.55(2) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.535(19) . ?
C25A C27A 1.540(18) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C29 1.197(8) . ?
C29 C30 1.458(9) . ?
C29 C30A 1.42(2) . ?
C30 C31 1.434(16) . ?
C30 N3 1.301(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(12) . ?
C34 H34 0.9500 . ?
C34 N3 1.328(12) . ?
C30A C31A 1.42(3) . ?
C30A N3A 1.29(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.37(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.37(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.38(3) . ?
C34A H34A 0.9500 . ?
C34A N3A 1.31(3) . ?
Au2 C35 2.012(5) . ?
Au2 C62 2.029(8) . ?
Au2 C62A 2.109(17) . ?
N4 C35 1.342(7) . ?
N4 C37 1.388(7) . ?
N4 C38 1.433(7) . ?
C35 N5 1.380(8) . ?
N5 C36 1.364(8) . ?
N5 C50 1.476(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.332(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(9) . ?
C38 C43 1.388(9) . ?
C39 C40 1.375(9) . ?
C39 C44 1.524(16) . ?
C39 C44A 1.527(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(9) . ?
C43 C47 1.528(9) . ?
C44 H44 1.0000 . ?
C44 C45 1.522(18) . ?
C44 C46 1.533(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44A H44A 1.0000 . ?
C44A C45A 1.53(2) . ?
C44A C46A 1.53(2) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.492(12) . ?
C47 C49 1.535(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.375(8) . ?
C50 C55 1.393(8) . ?
C51 C52 1.410(8) . ?
C51 C56 1.513(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(9) . ?
C55 C59 1.505(12) . ?
C55 C59A 1.49(2) . ?
C56 H56 1.0000 . ?
C56 C57 1.545(9) . ?
C56 C58 1.522(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.537(13) . ?
C59 C61 1.563(15) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.55(2) . ?
C59A C61A 1.55(2) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62 C63 1.177(11) . ?
C63 C64 1.481(12) . ?
C64 C65 1.363(14) . ?
C64 N6 1.337(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.357(16) . ?
C66 H66 0.9500 . ?
C66 C67 1.432(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(18) . ?
C68 H68 0.9500 . ?
C68 N6 1.342(14) . ?
C62A C63A 1.12(2) . ?
C63A C64A 1.48(2) . ?
C64A C65A 1.36(2) . ?
C64A N6A 1.33(2) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.34(3) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.40(3) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.36(3) . ?
C68A H68A 0.9500 . ?
C68A N6A 1.35(2) . ?

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
C28 Au1 C1 177.3(2) . . ?
C1 N1 C3 111.8(5) . . ?
C1 N1 C4 125.1(6) . . ?
C1 N1 C4A 127.9(10) . . ?
C3 N1 C4 123.2(6) . . ?
C3 N1 C4A 119.8(11) . . ?
N1 C1 Au1 129.3(4) . . ?
N1 C1 N2 104.1(5) . . ?
N2 C1 Au1 126.5(4) . . ?
C1 N2 C2 111.1(5) . . ?
C1 N2 C16 123.1(5) . . ?
C2 N2 C16 125.8(5) . . ?
N2 C2 H2 126.9 . . ?
C3 C2 N2 106.1(5) . . ?
C3 C2 H2 126.9 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.9(5) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 119.2(11) . . ?
C5 C4 C9 125.5(8) . . ?
C9 C4 N1 115.2(10) . . ?
C4 C5 C6 116.1(9) . . ?
C4 C5 C10 122.0(16) . . ?
C6 C5 C10 121.8(17) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(9) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.3(9) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(9) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C13 123.5(9) . . ?
C8 C9 C4 115.2(9) . . ?
C8 C9 C13 121.3(9) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 109.2(9) . . ?
C5 C10 C12 114(3) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C12 110.1(12) . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 108.0(7) . . ?
C9 C13 C15 116.5(9) . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 108.2(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5A C4A N1 119(3) . . ?
C5A C4A C9A 115.4(16) . . ?
C9A C4A N1 126(3) . . ?
C4A C5A C10A 121(5) . . ?
C6A C5A C4A 123.2(19) . . ?
C6A C5A C10A 115(5) . . ?
C5A C6A H6A 120.8 . . ?
C7A C6A C5A 118.3(19) . . ?
C7A C6A H6A 120.8 . . ?
C6A C7A H7A 119.3 . . ?
C6A C7A C8A 121.3(18) . . ?
C8A C7A H7A 119.3 . . ?
C7A C8A H8A 119.6 . . ?
C7A C8A C9A 120.9(18) . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C4A 120.8(18) . . ?
C8A C9A C13A 124(3) . . ?
C13A C9A C4A 115(3) . . ?
C5A C10A H10A 108.1 . . ?
C5A C10A C11A 118(4) . . ?
C5A C10A C12A 105(9) . . ?
C11A C10A H10A 108.1 . . ?
C11A C10A C12A 110(3) . . ?
C12A C10A H10A 108.1 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A H13A 106.4 . . ?
C9A C13A C14A 112(2) . . ?
C9A C13A C15A 120(3) . . ?
C14A C13A H13A 106.4 . . ?
C14A C13A C15A 105(2) . . ?
C15A C13A H13A 106.4 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17 C16 N2 114.8(11) . . ?
C21 C16 N2 123.1(8) . . ?
C21 C16 C17 122.1(13) . . ?
C17A C16 N2 121.8(15) . . ?
C21A C16 N2 111.4(10) . . ?
C21A C16 C17A 126.8(18) . . ?
C16 C17 C22 127.0(15) . . ?
C18 C17 C16 117.4(18) . . ?
C18 C17 C22 115.1(15) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(19) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(15) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 116.9(12) . . ?
C16 C21 C25 119.5(11) . . ?
C20 C21 C25 123.6(12) . . ?
C17 C22 H22 106.3 . . ?
C17 C22 C23 118.3(17) . . ?
C17 C22 C24 115.6(16) . . ?
C23 C22 H22 106.3 . . ?
C23 C22 C24 103.1(15) . . ?
C24 C22 H22 106.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 110.0(14) . . ?
C21 C25 C27 110.1(12) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 113.4(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C17A C22A 115(2) . . ?
C18A C17A C16 113(3) . . ?
C18A C17A C22A 130(2) . . ?
C17A C18A H18A 118.5 . . ?
C19A C18A C17A 123(3) . . ?
C19A C18A H18A 118.5 . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120(3) . . ?
C20A C19A H19A 119.9 . . ?
C19A C20A H20A 118.3 . . ?
C19A C20A C21A 123(2) . . ?
C21A C20A H20A 118.3 . . ?
C16 C21A C20A 113.3(17) . . ?
C16 C21A C25A 127.0(17) . . ?
C20A C21A C25A 119.5(19) . . ?
C17A C22A H22A 112.4 . . ?
C17A C22A C23A 111(2) . . ?
C17A C22A C24A 98(2) . . ?
C23A C22A H22A 112.4 . . ?
C23A C22A C24A 110(2) . . ?
C24A C22A H22A 112.4 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25A 109.0 . . ?
C21A C25A C26A 107(2) . . ?
C21A C25A C27A 109.7(18) . . ?
C26A C25A H25A 109.0 . . ?
C26A C25A C27A 113.4(19) . . ?
C27A C25A H25A 109.0 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C28 Au1 176.0(6) . . ?
C28 C29 C30 176.9(8) . . ?
C28 C29 C30A 171(2) . . ?
C31 C30 C29 120.6(9) . . ?
N3 C30 C29 118.9(10) . . ?
N3 C30 C31 120.4(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(10) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.9(10) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.5(8) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 H34 117.7 . . ?
N3 C34 C33 124.6(10) . . ?
N3 C34 H34 117.7 . . ?
C30 N3 C34 118.9(9) . . ?
C29 C30A C31A 111(3) . . ?
N3A C30A C29 123(3) . . ?
N3A C30A C31A 126(2) . . ?
C30A C31A H31A 122.4 . . ?
C32A C31A C30A 115(3) . . ?
C32A C31A H31A 122.4 . . ?
C31A C32A H32A 120.6 . . ?
C33A C32A C31A 119(3) . . ?
C33A C32A H32A 120.6 . . ?
C32A C33A H33A 119.7 . . ?
C32A C33A C34A 121(2) . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A H34A 119.2 . . ?
N3A C34A C33A 122(3) . . ?
N3A C34A H34A 119.2 . . ?
C30A N3A C34A 118(3) . . ?
C35 Au2 C62 178.5(3) . . ?
C35 Au2 C62A 166.1(7) . . ?
C35 N4 C37 110.9(5) . . ?
C35 N4 C38 122.6(5) . . ?
C37 N4 C38 126.5(5) . . ?
N4 C35 Au2 124.8(4) . . ?
N4 C35 N5 104.1(5) . . ?
N5 C35 Au2 130.8(4) . . ?
C35 N5 C50 122.4(5) . . ?
C36 N5 C35 110.6(5) . . ?
C36 N5 C50 126.7(5) . . ?
N5 C36 H36 126.3 . . ?
C37 C36 N5 107.4(5) . . ?
C37 C36 H36 126.3 . . ?
N4 C37 H37 126.5 . . ?
C36 C37 N4 107.1(5) . . ?
C36 C37 H37 126.5 . . ?
C39 C38 N4 118.6(5) . . ?
C43 C38 N4 118.5(5) . . ?
C43 C38 C39 122.9(6) . . ?
C38 C39 C44 119.5(13) . . ?
C38 C39 C44A 122.9(17) . . ?
C40 C39 C38 117.4(6) . . ?
C40 C39 C44 122.8(13) . . ?
C40 C39 C44A 119.3(17) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(6) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C47 122.7(6) . . ?
C42 C43 C38 118.0(6) . . ?
C42 C43 C47 119.3(6) . . ?
C39 C44 H44 108.6 . . ?
C39 C44 C46 109.0(17) . . ?
C45 C44 C39 110.7(15) . . ?
C45 C44 H44 108.6 . . ?
C45 C44 C46 111.4(17) . . ?
C46 C44 H44 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C44A H44A 107.5 . . ?
C39 C44A C45A 111(2) . . ?
C39 C44A C46A 112(2) . . ?
C45A C44A H44A 107.5 . . ?
C45A C44A C46A 111(2) . . ?
C46A C44A H44A 107.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43 C47 H47 107.3 . . ?
C43 C47 C49 110.4(6) . . ?
C48 C47 C43 112.3(7) . . ?
C48 C47 H47 107.3 . . ?
C48 C47 C49 112.0(6) . . ?
C49 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N5 118.1(5) . . ?
C51 C50 C55 124.7(5) . . ?
C55 C50 N5 117.3(5) . . ?
C50 C51 C52 116.1(5) . . ?
C50 C51 C56 123.3(5) . . ?
C52 C51 C56 120.5(6) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(6) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C59 120.5(9) . . ?
C50 C55 C59A 129(2) . . ?
C54 C55 C50 117.1(6) . . ?
C54 C55 C59 122.3(8) . . ?
C54 C55 C59A 114(2) . . ?
C51 C56 H56 107.4 . . ?
C51 C56 C57 113.0(5) . . ?
C51 C56 C58 111.8(5) . . ?
C57 C56 H56 107.4 . . ?
C58 C56 H56 107.4 . . ?
C58 C56 C57 109.6(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 109.8 . . ?
C55 C59 C60 110.6(11) . . ?
C55 C59 C61 106.4(12) . . ?
C60 C59 H59 109.8 . . ?
C60 C59 C61 110.5(11) . . ?
C61 C59 H59 109.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C59A H59A 102.6 . . ?
C55 C59A C60A 113(3) . . ?
C55 C59A C61A 124(3) . . ?
C60A C59A H59A 102.6 . . ?
C61A C59A H59A 102.6 . . ?
C61A C59A C60A 109(3) . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59A C61A H61D 109.5 . . ?
C59A C61A H61E 109.5 . . ?
C59A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C63 C62 Au2 169.8(7) . . ?
C62 C63 C64 179.7(9) . . ?
C65 C64 C63 120.1(9) . . ?
N6 C64 C63 117.4(8) . . ?
N6 C64 C65 122.4(9) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.4(12) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 H66 121.7 . . ?
C65 C66 C67 116.7(11) . . ?
C67 C66 H66 121.7 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(12) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.1 . . ?
N6 C68 C67 121.7(13) . . ?
N6 C68 H68 119.1 . . ?
C64 N6 C68 118.7(11) . . ?
C63A C62A Au2 149.6(14) . . ?
C62A C63A C64A 178(3) . . ?
C65A C64A C63A 118.8(18) . . ?
N6A C64A C63A 116.9(19) . . ?
N6A C64A C65A 124.2(19) . . ?
C64A C65A H65A 118.6 . . ?
C66A C65A C64A 123(2) . . ?
C66A C65A H65A 118.6 . . ?
C65A C66A H66A 123.7 . . ?
C65A C66A C67A 113(2) . . ?
C67A C66A H66A 123.7 . . ?
C66A C67A H67A 118.1 . . ?
C68A C67A C66A 124(2) . . ?
C68A C67A H67A 118.1 . . ?
C67A C68A H68A 119.6 . . ?
N6A C68A C67A 121(2) . . ?
N6A C68A H68A 119.6 . . ?
C64A N6A C68A 115(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N2 C2 177.6(4) . . . . ?
Au1 C1 N2 C16 -3.4(8) . . . . ?
N1 C1 N2 C2 0.1(6) . . . . ?
N1 C1 N2 C16 179.0(5) . . . . ?
N1 C4 C5 C6 -177.6(8) . . . . ?
N1 C4 C5 C10 2.4(8) . . . . ?
N1 C4 C9 C8 177.9(8) . . . . ?
N1 C4 C9 C13 -3.7(9) . . . . ?
N1 C4A C5A C6A 178(2) . . . . ?
N1 C4A C5A C10A -2(2) . . . . ?
N1 C4A C9A C8A -177(2) . . . . ?
N1 C4A C9A C13A 2(2) . . . . ?
C1 N1 C3 C2 -1.1(7) . . . . ?
C1 N1 C4 C5 -86.6(7) . . . . ?
C1 N1 C4 C9 96.0(8) . . . . ?
C1 N1 C4A C5A -76.7(17) . . . . ?
C1 N1 C4A C9A 100.7(19) . . . . ?
C1 N2 C2 C3 -0.7(6) . . . . ?
C1 N2 C16 C17 80.6(9) . . . . ?
C1 N2 C16 C21 -101.4(8) . . . . ?
C1 N2 C16 C17A 89.2(13) . . . . ?
C1 N2 C16 C21A -88.4(10) . . . . ?
N2 C2 C3 N1 1.0(6) . . . . ?
N2 C16 C17 C18 178.2(6) . . . . ?
N2 C16 C17 C22 6.1(19) . . . . ?
N2 C16 C21 C20 -178.2(7) . . . . ?
N2 C16 C21 C25 2.6(13) . . . . ?
N2 C16 C17A C18A -177.2(9) . . . . ?
N2 C16 C17A C22A -8(2) . . . . ?
N2 C16 C21A C20A 177.4(9) . . . . ?
N2 C16 C21A C25A -6.2(19) . . . . ?
C2 N2 C16 C17 -100.6(9) . . . . ?
C2 N2 C16 C21 77.5(8) . . . . ?
C2 N2 C16 C17A -92.0(13) . . . . ?
C2 N2 C16 C21A 90.4(10) . . . . ?
C3 N1 C1 Au1 -176.9(4) . . . . ?
C3 N1 C1 N2 0.6(6) . . . . ?
C3 N1 C4 C5 92.2(7) . . . . ?
C3 N1 C4 C9 -85.3(9) . . . . ?
C3 N1 C4A C5A 94.3(12) . . . . ?
C3 N1 C4A C9A -88(2) . . . . ?
C4 N1 C1 Au1 2.0(11) . . . . ?
C4 N1 C1 N2 179.5(8) . . . . ?
C4 N1 C3 C2 -179.9(8) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C5 C10 C11 113.9(18) . . . . ?
C4 C5 C10 C12 -122(2) . . . . ?
C4 C9 C13 C14 -91.6(9) . . . . ?
C4 C9 C13 C15 146.5(8) . . . . ?
C5 C4 C9 C8 0.6(6) . . . . ?
C5 C4 C9 C13 179.1(4) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C5 C10 C11 -66.1(18) . . . . ?
C6 C5 C10 C12 58(2) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C7 C8 C9 C4 -0.1(8) . . . . ?
C7 C8 C9 C13 -178.6(5) . . . . ?
C8 C9 C13 C14 86.8(9) . . . . ?
C8 C9 C13 C15 -35.1(10) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C9 C4 C5 C10 179.5(4) . . . . ?
C10 C5 C6 C7 179.8(4) . . . . ?
C4A N1 C1 Au1 -5(2) . . . . ?
C4A N1 C1 N2 172(2) . . . . ?
C4A N1 C3 C2 -173.4(18) . . . . ?
C4A C5A C6A C7A 0.0(3) . . . . ?
C4A C5A C10A C11A 123(6) . . . . ?
C4A C5A C10A C12A -115(6) . . . . ?
C4A C9A C13A C14A -85(2) . . . . ?
C4A C9A C13A C15A 152(2) . . . . ?
C5A C4A C9A C8A 0.0(7) . . . . ?
C5A C4A C9A C13A 179.8(4) . . . . ?
C5A C6A C7A C8A 0.2(7) . . . . ?
C6A C5A C10A C11A -57(6) . . . . ?
C6A C5A C10A C12A 65(6) . . . . ?
C6A C7A C8A C9A -0.2(10) . . . . ?
C7A C8A C9A C4A 0.1(10) . . . . ?
C7A C8A C9A C13A -179.6(7) . . . . ?
C8A C9A C13A C14A 95(2) . . . . ?
C8A C9A C13A C15A -28(2) . . . . ?
C9A C4A C5A C6A -0.1(3) . . . . ?
C9A C4A C5A C10A 179.9(4) . . . . ?
C10A C5A C6A C7A -180.0(4) . . . . ?
C16 N2 C2 C3 -179.7(5) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C16 C17 C22 C23 -171.8(16) . . . . ?
C16 C17 C22 C24 65(3) . . . . ?
C16 C21 C25 C26 115.7(14) . . . . ?
C16 C21 C25 C27 -118.6(13) . . . . ?
C16 C17A C18A C19A 0.1(3) . . . . ?
C16 C17A C22A C23A -115(2) . . . . ?
C16 C17A C22A C24A 130(2) . . . . ?
C16 C21A C25A C26A 111(2) . . . . ?
C16 C21A C25A C27A -126(2) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
C17 C16 C21 C25 -179.5(13) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C17 C22 C23 16(2) . . . . ?
C18 C17 C22 C24 -107.0(17) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C19 C20 C21 C16 0.2(8) . . . . ?
C19 C20 C21 C25 179.4(14) . . . . ?
C20 C21 C25 C26 -63.5(15) . . . . ?
C20 C21 C25 C27 62.2(16) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C21 C16 C17 C22 -172.0(17) . . . . ?
C22 C17 C18 C19 173.2(16) . . . . ?
C17A C16 C21A C20A -0.1(6) . . . . ?
C17A C16 C21A C25A 176(2) . . . . ?
C17A C18A C19A C20A -0.2(7) . . . . ?
C18A C17A C22A C23A 52(3) . . . . ?
C18A C17A C22A C24A -64(2) . . . . ?
C18A C19A C20A C21A 0.2(9) . . . . ?
C19A C20A C21A C16 0.0(8) . . . . ?
C19A C20A C21A C25A -177(2) . . . . ?
C20A C21A C25A C26A -73(2) . . . . ?
C20A C21A C25A C27A 50(2) . . . . ?
C21A C16 C17A C18A 0.1(3) . . . . ?
C21A C16 C17A C22A 169(2) . . . . ?
C22A C17A C18A C19A -166(2) . . . . ?
C29 C30 C31 C32 177.2(11) . . . . ?
C29 C30 N3 C34 -177.1(11) . . . . ?
C29 C30A C31A C32A 179(3) . . . . ?
C29 C30A N3A C34A -179(4) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C30 N3 C34 0.2(6) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 N3 0.6(8) . . . . ?
C33 C34 N3 C30 -0.5(8) . . . . ?
N3 C30 C31 C32 -0.1(3) . . . . ?
C30A C31A C32A C33A 0.0(3) . . . . ?
C31A C30A N3A C34A -0.3(7) . . . . ?
C31A C32A C33A C34A 0.1(7) . . . . ?
C32A C33A C34A N3A -0.3(10) . . . . ?
C33A C34A N3A C30A 0.4(9) . . . . ?
N3A C30A C31A C32A 0.1(4) . . . . ?
Au2 C35 N5 C36 -172.5(5) . . . . ?
Au2 C35 N5 C50 1.7(8) . . . . ?
N4 C35 N5 C36 1.3(7) . . . . ?
N4 C35 N5 C50 175.5(5) . . . . ?
N4 C38 C39 C40 178.5(6) . . . . ?
N4 C38 C39 C44 4.2(13) . . . . ?
N4 C38 C39 C44A -8.7(16) . . . . ?
N4 C38 C43 C42 -177.9(6) . . . . ?
N4 C38 C43 C47 2.8(10) . . . . ?
C35 N4 C37 C36 -0.2(7) . . . . ?
C35 N4 C38 C39 -93.3(7) . . . . ?
C35 N4 C38 C43 84.9(8) . . . . ?
C35 N5 C36 C37 -1.5(7) . . . . ?
C35 N5 C50 C51 93.7(7) . . . . ?
C35 N5 C50 C55 -86.4(7) . . . . ?
N5 C36 C37 N4 1.0(7) . . . . ?
N5 C50 C51 C52 -179.2(5) . . . . ?
N5 C50 C51 C56 -2.9(8) . . . . ?
N5 C50 C55 C54 178.5(5) . . . . ?
N5 C50 C55 C59 1.7(10) . . . . ?
N5 C50 C55 C59A -4(2) . . . . ?
C36 N5 C50 C51 -93.0(7) . . . . ?
C36 N5 C50 C55 86.9(7) . . . . ?
C37 N4 C35 Au2 173.7(4) . . . . ?
C37 N4 C35 N5 -0.6(6) . . . . ?
C37 N4 C38 C39 85.1(8) . . . . ?
C37 N4 C38 C43 -96.7(7) . . . . ?
C38 N4 C35 Au2 -7.8(8) . . . . ?
C38 N4 C35 N5 177.9(5) . . . . ?
C38 N4 C37 C36 -178.7(6) . . . . ?
C38 C39 C40 C41 -0.2(10) . . . . ?
C38 C39 C44 C45 103.9(19) . . . . ?
C38 C39 C44 C46 -133.2(17) . . . . ?
C38 C39 C44A C45A 129(2) . . . . ?
C38 C39 C44A C46A -106(3) . . . . ?
C38 C43 C47 C48 114.2(8) . . . . ?
C38 C43 C47 C49 -119.9(7) . . . . ?
C39 C38 C43 C42 0.3(10) . . . . ?
C39 C38 C43 C47 -179.1(6) . . . . ?
C39 C40 C41 C42 -0.7(11) . . . . ?
C40 C39 C44 C45 -70(2) . . . . ?
C40 C39 C44 C46 53(2) . . . . ?
C40 C39 C44A C45A -58(3) . . . . ?
C40 C39 C44A C46A 66(3) . . . . ?
C40 C41 C42 C43 1.3(11) . . . . ?
C41 C42 C43 C38 -1.1(11) . . . . ?
C41 C42 C43 C47 178.3(7) . . . . ?
C42 C43 C47 C48 -65.1(9) . . . . ?
C42 C43 C47 C49 60.7(9) . . . . ?
C43 C38 C39 C40 0.4(10) . . . . ?
C43 C38 C39 C44 -173.9(11) . . . . ?
C43 C38 C39 C44A 173.1(15) . . . . ?
C44 C39 C40 C41 173.9(11) . . . . ?
C44A C39 C40 C41 -173.2(14) . . . . ?
C50 N5 C36 C37 -175.4(5) . . . . ?
C50 C51 C52 C53 1.0(9) . . . . ?
C50 C51 C56 C57 147.8(6) . . . . ?
C50 C51 C56 C58 -87.9(7) . . . . ?
C50 C55 C59 C60 -122.6(12) . . . . ?
C50 C55 C59 C61 117.4(11) . . . . ?
C50 C55 C59A C60A -130(3) . . . . ?
C50 C55 C59A C61A 94(5) . . . . ?
C51 C50 C55 C54 -1.6(9) . . . . ?
C51 C50 C55 C59 -178.4(9) . . . . ?
C51 C50 C55 C59A 176(2) . . . . ?
C51 C52 C53 C54 -2.1(11) . . . . ?
C52 C51 C56 C57 -36.1(8) . . . . ?
C52 C51 C56 C58 88.2(7) . . . . ?
C52 C53 C54 C55 1.4(10) . . . . ?
C53 C54 C55 C50 0.4(9) . . . . ?
C53 C54 C55 C59 177.2(9) . . . . ?
C53 C54 C55 C59A -177.6(18) . . . . ?
C54 C55 C59 C60 60.8(15) . . . . ?
C54 C55 C59 C61 -59.2(14) . . . . ?
C54 C55 C59A C60A 47(4) . . . . ?
C54 C55 C59A C61A -88(4) . . . . ?
C55 C50 C51 C52 0.9(9) . . . . ?
C55 C50 C51 C56 177.2(5) . . . . ?
C56 C51 C52 C53 -175.4(6) . . . . ?
C63 C64 C65 C66 172.5(9) . . . . ?
C63 C64 N6 C68 -176.0(10) . . . . ?
C64 C65 C66 C67 2.9(17) . . . . ?
C65 C64 N6 C68 -0.4(17) . . . . ?
C65 C66 C67 C68 0.1(19) . . . . ?
C66 C67 C68 N6 -3(2) . . . . ?
C67 C68 N6 C64 4(2) . . . . ?
N6 C64 C65 C66 -2.9(17) . . . . ?
C63A C64A C65A C66A -176(3) . . . . ?
C63A C64A N6A C68A -179.2(19) . . . . ?
C64A C65A C66A C67A -5(5) . . . . ?
C65A C64A N6A C68A -3(4) . . . . ?
C65A C66A C67A C68A -2(6) . . . . ?
C66A C67A C68A N6A 7(6) . . . . ?
C67A C68A N6A C64A -4(4) . . . . ?
N6A C64A C65A C66A 8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.917
####################################################################### 
# 
# 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_3c
_audit_block_doi                 10.5517/ccdc.csd.cc2gm86l
_database_code_depnum_ccdc_archive 'CCDC 2282629'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3qi02672h 2024
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_3c                  
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: According to the analysis of the residual electron density,
 the total occupancy for one disordered dichloromethane molecule is onl 83%.
;
_vrf_PLAT220_3c                  
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Two molecules of the complex exhibit somewhat large thermal
 motions for many carbon atoms. Only atoms with largest thermal motions
 were modeled as disordered over two positions.
;
_vrf_PLAT911_3c                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         13 Report
RESPONSE: Six reflections were not collected due to the presence of
 a beam-stop. Eight colleted reflections exhibited large deviations between
 their F2(calcd) and F2(obs). Intensities of at least five reflections were
 affected by the beam-stop. These 8 reflections were omitted from
 the final steps of the refinement. 
;
_vrf_PLAT971_3c                  
;
PROBLEM: Check Calcd Resid. Dens.  1.06Ang From Au1             2.02 eA-3  
RESPONSE: Regardless of specially designed collection strategy and
 analytical absorption correction, six highest peaks and a few deepest
 holes of residual electron density still remain near Au atoms.
 The absorption correction is imperfect but the best possible.
;
_vrf_PLAT972_3c                  
;
PROBLEM: Check Calcd Resid. Dens.  0.38Ang From Au2            -1.85 eA-3  
RESPONSE: Regardless of specially designed collection strategy and
 an analytical absorption correction, six highest peaks and a few deepest
 holes of residual electron density still remain near Au atoms.
 The absorption correction is imperfect but the best possible.
;
_vrf_PLAT977_3c                  
;
PROBLEM: Check Negative Difference Density on H69       .      -0.37 eA-3  
RESPONSE: This is due to an imperfect absorption correction
 and the presence of Au atoms. 
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H45 Au N2 O, 0.919(C H2 Cl2)'
_chemical_formula_sum            'C37.92 H46.84 Au Cl1.84 N2 O'
_chemical_formula_weight         808.76

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.0775(11)
_cell_length_b                   15.1913(7)
_cell_length_c                   24.3230(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.297(2)
_cell_angle_gamma                90
_cell_volume                     7375.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9597
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      33.73
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             3252.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    4.153
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.1763
_exptl_absorpt_correction_T_max  0.2711
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            275992
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         34.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             31110
_reflns_number_gt                22723
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_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)+(0.0413P)²+16.4294P] 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         31110
_refine_ls_number_parameters     894
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.73013(2) 0.64914(2) 0.65079(2) 0.02145(3) Uani 1 1 d . . . . .
N1 N 0.74922(13) 0.84701(16) 0.67041(11) 0.0220(5) Uani 1 1 d D . . . .
C1 C 0.74703(15) 0.7664(2) 0.69329(14) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.75924(13) 0.78332(17) 0.75239(11) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.76925(16) 0.8717(2) 0.76564(14) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.778584 0.898794 0.803626 0.031 Uiso 1 1 calc R U . . .
C3 C 0.76322(17) 0.9126(2) 0.71419(14) 0.0277(6) Uani 1 1 d . . . . .
H3 H 0.767658 0.973819 0.708924 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7417(6) 0.8591(6) 0.6086(2) 0.0230(9) Uani 0.556(12) 1 d D U P A 1
C5 C 0.6759(7) 0.8642(7) 0.5630(5) 0.0285(8) Uani 0.556(12) 1 d D U P A 1
C6 C 0.6744(5) 0.8914(7) 0.5069(6) 0.0312(18) Uani 0.556(12) 1 d D U P A 1
H6 H 0.631849 0.896659 0.473286 0.037 Uiso 0.556(12) 1 calc R U P A 1
C7 C 0.7300(5) 0.9108(9) 0.4975(5) 0.0335(17) Uani 0.556(12) 1 d D U P A 1
H7 H 0.725327 0.928924 0.458517 0.040 Uiso 0.556(12) 1 calc R U P A 1
C8 C 0.7924(6) 0.9036(8) 0.5450(4) 0.0333(16) Uani 0.556(12) 1 d D U P A 1
H8 H 0.830766 0.916616 0.538177 0.040 Uiso 0.556(12) 1 calc R U P A 1
C9 C 0.8014(5) 0.8776(5) 0.6037(5) 0.0254(12) Uani 0.556(12) 1 d D U P A 1
C10 C 0.6160(7) 0.8415(10) 0.5752(10) 0.0323(18) Uani 0.556(12) 1 d D U P A 1
H10 H 0.631574 0.834811 0.620110 0.039 Uiso 0.556(12) 1 calc R U P A 1
C11 C 0.5827(14) 0.7553(10) 0.5445(9) 0.038(2) Uani 0.556(12) 1 d D U P A 1
H11A H 0.546520 0.740605 0.556057 0.058 Uiso 0.556(12) 1 calc R U P A 1
H11B H 0.616090 0.707915 0.557492 0.058 Uiso 0.556(12) 1 calc R U P A 1
H11C H 0.564339 0.762029 0.500230 0.058 Uiso 0.556(12) 1 calc R U P A 1
C12 C 0.5634(15) 0.9148(15) 0.553(2) 0.047(2) Uani 0.556(12) 1 d D U P A 1
H12A H 0.529240 0.903798 0.567924 0.071 Uiso 0.556(12) 1 calc R U P A 1
H12B H 0.542243 0.915885 0.508484 0.071 Uiso 0.556(12) 1 calc R U P A 1
H12C H 0.585001 0.971585 0.568514 0.071 Uiso 0.556(12) 1 calc R U P A 1
C13 C 0.8702(4) 0.8688(6) 0.6560(5) 0.0298(15) Uani 0.556(12) 1 d D U P A 1
H13 H 0.863642 0.862148 0.694033 0.036 Uiso 0.556(12) 1 calc R U P A 1
C14 C 0.9014(11) 0.7833(8) 0.6471(12) 0.055(4) Uani 0.556(12) 1 d D U P A 1
H14A H 0.942164 0.770420 0.683865 0.083 Uiso 0.556(12) 1 calc R U P A 1
H14B H 0.912746 0.789760 0.612453 0.083 Uiso 0.556(12) 1 calc R U P A 1
H14C H 0.869410 0.734920 0.639132 0.083 Uiso 0.556(12) 1 calc R U P A 1
C15 C 0.9145(5) 0.9496(6) 0.6642(6) 0.048(2) Uani 0.556(12) 1 d D U P A 1
H15A H 0.958929 0.938835 0.697196 0.072 Uiso 0.556(12) 1 calc R U P A 1
H15B H 0.894154 1.000815 0.674272 0.072 Uiso 0.556(12) 1 calc R U P A 1
H15C H 0.918825 0.961033 0.626381 0.072 Uiso 0.556(12) 1 calc R U P A 1
C4A C 0.7370(8) 0.8682(8) 0.6084(3) 0.0230(9) Uani 0.444(12) 1 d D . P A 2
C5A C 0.6719(8) 0.8687(8) 0.5615(7) 0.0285(8) Uani 0.444(12) 1 d D . P A 2
C6A C 0.6579(7) 0.8875(9) 0.5005(8) 0.0312(18) Uani 0.444(12) 1 d D . P A 2
H6A H 0.613358 0.887383 0.469449 0.037 Uiso 0.444(12) 1 calc R U P A 2
C7A C 0.7116(6) 0.9061(11) 0.4879(7) 0.0335(17) Uani 0.444(12) 1 d D . P A 2
H7A H 0.703830 0.919324 0.447252 0.040 Uiso 0.444(12) 1 calc R U P A 2
C8A C 0.7760(7) 0.9059(10) 0.5325(6) 0.0333(16) Uani 0.444(12) 1 d D . P A 2
H8A H 0.811861 0.918498 0.521877 0.040 Uiso 0.444(12) 1 calc R U P A 2
C9A C 0.7904(6) 0.8875(7) 0.5936(6) 0.0254(12) Uani 0.444(12) 1 d D . P A 2
C10A C 0.6082(9) 0.8491(13) 0.5685(13) 0.0323(18) Uani 0.444(12) 1 d D . P A 2
H10A H 0.620961 0.837807 0.612526 0.039 Uiso 0.444(12) 1 calc R U P A 2
C11A C 0.5771(19) 0.7645(14) 0.5336(11) 0.038(2) Uani 0.444(12) 1 d D . P A 2
H11D H 0.535026 0.752257 0.536523 0.058 Uiso 0.444(12) 1 calc R U P A 2
H11E H 0.608223 0.715350 0.551151 0.058 Uiso 0.444(12) 1 calc R U P A 2
H11F H 0.568245 0.771708 0.490772 0.058 Uiso 0.444(12) 1 calc R U P A 2
C12A C 0.5556(19) 0.922(2) 0.548(3) 0.047(2) Uani 0.444(12) 1 d D . P A 2
H12D H 0.513723 0.900080 0.547401 0.071 Uiso 0.444(12) 1 calc R U P A 2
H12E H 0.547530 0.941574 0.506776 0.071 Uiso 0.444(12) 1 calc R U P A 2
H12F H 0.571729 0.972164 0.575908 0.071 Uiso 0.444(12) 1 calc R U P A 2
C13A C 0.8610(5) 0.8861(8) 0.6438(6) 0.0298(15) Uani 0.444(12) 1 d D . P A 2
H13A H 0.857730 0.904030 0.681975 0.036 Uiso 0.444(12) 1 calc R U P A 2
C14A C 0.8889(14) 0.7924(9) 0.6540(17) 0.055(4) Uani 0.444(12) 1 d D . P A 2
H14D H 0.892422 0.771695 0.617285 0.083 Uiso 0.444(12) 1 calc R U P A 2
H14E H 0.858885 0.753466 0.662945 0.083 Uiso 0.444(12) 1 calc R U P A 2
H14F H 0.933420 0.791862 0.688308 0.083 Uiso 0.444(12) 1 calc R U P A 2
C15A C 0.9092(7) 0.9508(9) 0.6350(7) 0.048(2) Uani 0.444(12) 1 d D . P A 2
H15D H 0.952218 0.950162 0.671147 0.072 Uiso 0.444(12) 1 calc R U P A 2
H15E H 0.890191 1.010238 0.628920 0.072 Uiso 0.444(12) 1 calc R U P A 2
H15F H 0.916219 0.933496 0.599323 0.072 Uiso 0.444(12) 1 calc R U P A 2
C16 C 0.75187(15) 0.7193(2) 0.79294(13) 0.0218(5) Uani 1 1 d . . . . .
C17 C 0.69020(16) 0.7192(2) 0.79641(15) 0.0269(6) Uani 1 1 d . . . . .
C18 C 0.68403(19) 0.6626(2) 0.83867(17) 0.0326(7) Uani 1 1 d . . . . .
H18 H 0.643334 0.661218 0.843123 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7368(2) 0.6080(2) 0.87455(16) 0.0332(7) Uani 1 1 d . . . . .
H19 H 0.731861 0.570329 0.903524 0.040 Uiso 1 1 calc R U . . .
C20 C 0.79627(19) 0.6079(2) 0.86860(15) 0.0318(7) Uani 1 1 d . . . . .
H20 H 0.831167 0.568730 0.892466 0.038 Uiso 1 1 calc R U . . .
C21 C 0.80559(17) 0.6653(2) 0.82749(14) 0.0257(6) Uani 1 1 d . . . . .
C22 C 0.63203(17) 0.7769(3) 0.75558(17) 0.0349(8) Uani 1 1 d . . . . .
H22 H 0.648935 0.816278 0.732255 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5761(2) 0.7206(4) 0.7095(2) 0.0579(13) Uani 1 1 d . . . . .
H23A H 0.540857 0.758871 0.681126 0.087 Uiso 1 1 calc R U . . .
H23B H 0.557220 0.682645 0.730856 0.087 Uiso 1 1 calc R U . . .
H23C H 0.594223 0.684001 0.686846 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6070(3) 0.8352(4) 0.7919(2) 0.0622(15) Uani 1 1 d . . . . .
H24A H 0.571836 0.874263 0.764243 0.093 Uiso 1 1 calc R U . . .
H24B H 0.644137 0.870553 0.820627 0.093 Uiso 1 1 calc R U . . .
H24C H 0.588670 0.798507 0.814355 0.093 Uiso 1 1 calc R U . . .
C25 C 0.87131(18) 0.6652(3) 0.82159(17) 0.0353(8) Uani 1 1 d . . . . .
H25 H 0.869496 0.714337 0.793607 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8815(2) 0.5797(3) 0.7935(2) 0.0508(11) Uani 1 1 d . . . . .
H26A H 0.923604 0.582754 0.789292 0.076 Uiso 1 1 calc R U . . .
H26B H 0.844141 0.571357 0.753378 0.076 Uiso 1 1 calc R U . . .
H26C H 0.883132 0.530034 0.819872 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9307(2) 0.6828(3) 0.8830(2) 0.0470(10) Uani 1 1 d . . . . .
H27A H 0.972369 0.682019 0.877967 0.071 Uiso 1 1 calc R U . . .
H27B H 0.932371 0.637163 0.912119 0.071 Uiso 1 1 calc R U . . .
H27C H 0.925164 0.740578 0.898268 0.071 Uiso 1 1 calc R U . . .
C28 C 0.70960(16) 0.5370(2) 0.60509(14) 0.0263(6) Uani 1 1 d . . . . .
C29 C 0.69165(16) 0.4733(2) 0.57152(15) 0.0258(6) Uani 1 1 d . . . . .
C30 C 0.66557(16) 0.4014(2) 0.52895(15) 0.0248(6) Uani 1 1 d . . . . .
C31 C 0.68158(19) 0.3145(2) 0.54667(15) 0.0309(7) Uani 1 1 d . . . . .
H31 H 0.711197 0.302060 0.587736 0.037 Uiso 1 1 calc R U . . .
C32 C 0.65552(19) 0.2447(2) 0.50603(15) 0.0312(7) Uani 1 1 d . . . . .
H32 H 0.667883 0.185867 0.519321 0.037 Uiso 1 1 calc R U . . .
C33 C 0.61175(16) 0.2615(2) 0.44649(15) 0.0267(6) Uani 1 1 d D . . . .
C34 C 0.59556(19) 0.3483(2) 0.42727(16) 0.0350(8) Uani 1 1 d . . . . .
H34 H 0.566229 0.360294 0.386062 0.042 Uiso 1 1 calc R U . . .
C35 C 0.62189(18) 0.4168(2) 0.46778(16) 0.0308(7) Uani 1 1 d . . . . .
H35 H 0.610254 0.475568 0.454015 0.037 Uiso 1 1 calc R U . . .
O1 O 0.5797(12) 0.1973(10) 0.4042(7) 0.033(3) Uani 0.61(6) 1 d D U P B 1
C36 C 0.6028(13) 0.1087(12) 0.4190(11) 0.029(2) Uani 0.61(6) 1 d D . P B 1
H36A H 0.593359 0.086640 0.452878 0.035 Uiso 0.61(6) 1 calc R U P B 1
H36B H 0.651677 0.105338 0.431390 0.035 Uiso 0.61(6) 1 calc R U P B 1
C37 C 0.5654(16) 0.055(2) 0.3623(13) 0.052(4) Uani 0.61(6) 1 d D U P B 1
H37A H 0.517910 0.051739 0.353937 0.078 Uiso 0.61(6) 1 calc R U P B 1
H37B H 0.584110 -0.004879 0.368332 0.078 Uiso 0.61(6) 1 calc R U P B 1
H37C H 0.569918 0.082355 0.327828 0.078 Uiso 0.61(6) 1 calc R U P B 1
O1A O 0.5898(16) 0.1988(17) 0.4014(12) 0.033(3) Uani 0.39(6) 1 d D . P B 2
C36A C 0.6155(15) 0.111(2) 0.4178(18) 0.029(2) Uani 0.39(6) 1 d D . P B 2
H36C H 0.608184 0.090679 0.453017 0.035 Uiso 0.39(6) 1 calc R U P B 2
H36D H 0.664241 0.110669 0.429052 0.035 Uiso 0.39(6) 1 calc R U P B 2
C37A C 0.579(2) 0.052(4) 0.364(2) 0.052(4) Uani 0.39(6) 1 d D . P B 2
H37D H 0.533964 0.075483 0.339590 0.078 Uiso 0.39(6) 1 calc R U P B 2
H37E H 0.576123 -0.007125 0.377623 0.078 Uiso 0.39(6) 1 calc R U P B 2
H37F H 0.603780 0.050710 0.338260 0.078 Uiso 0.39(6) 1 calc R U P B 2
Au2 Au 0.76377(2) -0.08009(2) 0.34404(2) 0.02791(3) Uani 1 1 d . . . . .
N3 N 0.74983(13) -0.27724(19) 0.32408(12) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.75610(15) -0.1970(2) 0.30256(14) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.75622(14) -0.21399(19) 0.24757(12) 0.0251(5) Uani 1 1 d . . . . .
C39 C 0.74997(17) -0.3035(2) 0.23510(15) 0.0270(6) Uani 1 1 d . . . . .
H39 H 0.748594 -0.331466 0.199652 0.032 Uiso 1 1 calc R U . . .
C40 C 0.74621(17) -0.3431(2) 0.28333(15) 0.0266(6) Uani 1 1 d . . . . .
H40 H 0.741906 -0.404420 0.288348 0.032 Uiso 1 1 calc R U . . .
C41 C 0.74964(18) -0.2925(2) 0.38228(14) 0.0272(6) Uani 1 1 d . . . . .
C42 C 0.68785(18) -0.2995(2) 0.38520(16) 0.0302(7) Uani 1 1 d . . . . .
C43 C 0.6897(2) -0.3187(3) 0.44186(18) 0.0363(8) Uani 1 1 d . . . . .
H43 H 0.648717 -0.324419 0.445439 0.044 Uiso 1 1 calc R U . . .
C44 C 0.7491(2) -0.3297(3) 0.49287(18) 0.0413(9) Uani 1 1 d . . . . .
H44 H 0.748672 -0.343686 0.530795 0.050 Uiso 1 1 calc R U . . .
C45 C 0.8094(2) -0.3203(3) 0.48864(17) 0.0401(9) Uani 1 1 d . . . . .
H45 H 0.850302 -0.327153 0.524043 0.048 Uiso 1 1 calc R U . . .
C46 C 0.81105(19) -0.3010(2) 0.43315(16) 0.0323(7) Uani 1 1 d . . . . .
C47 C 0.62233(18) -0.2843(3) 0.32956(18) 0.0361(8) Uani 1 1 d . . . . .
H47 H 0.630845 -0.292731 0.292692 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5977(2) -0.1900(3) 0.3286(3) 0.0527(12) Uani 1 1 d . . . . .
H48A H 0.554673 -0.182018 0.293184 0.079 Uiso 1 1 calc R U . . .
H48B H 0.630603 -0.148673 0.326180 0.079 Uiso 1 1 calc R U . . .
H48C H 0.592133 -0.178721 0.365849 0.079 Uiso 1 1 calc R U . . .
C49 C 0.5670(2) -0.3482(3) 0.3252(3) 0.0537(12) Uani 1 1 d . . . . .
H49A H 0.526623 -0.336435 0.287812 0.081 Uiso 1 1 calc R U . . .
H49B H 0.557052 -0.340291 0.360439 0.081 Uiso 1 1 calc R U . . .
H49C H 0.581917 -0.408750 0.324428 0.081 Uiso 1 1 calc R U . . .
C50 C 0.87826(19) -0.2875(3) 0.43050(18) 0.0427(9) Uani 1 1 d . . . . .
H50 H 0.869535 -0.280059 0.386898 0.051 Uiso 1 1 calc R U . . .
C51 C 0.9118(3) -0.2041(4) 0.4644(3) 0.0666(15) Uani 1 1 d . . . . .
H51A H 0.952403 -0.192724 0.458669 0.100 Uiso 1 1 calc R U . . .
H51B H 0.923625 -0.211446 0.507794 0.100 Uiso 1 1 calc R U . . .
H51C H 0.880865 -0.154353 0.448476 0.100 Uiso 1 1 calc R U . . .
C52 C 0.9255(2) -0.3662(4) 0.4562(3) 0.0622(14) Uani 1 1 d . . . . .
H52A H 0.968452 -0.353609 0.455055 0.093 Uiso 1 1 calc R U . . .
H52B H 0.905387 -0.418634 0.431716 0.093 Uiso 1 1 calc R U . . .
H52C H 0.932805 -0.376731 0.498367 0.093 Uiso 1 1 calc R U . . .
C53 C 0.76370(18) -0.1484(2) 0.20807(15) 0.0277(6) Uani 1 1 d . . . . .
C54 C 0.7065(2) -0.1070(3) 0.16544(17) 0.0341(7) Uani 1 1 d . . . . .
C55 C 0.7162(2) -0.0472(3) 0.12608(18) 0.0434(10) Uani 1 1 d . . . . .
H55 H 0.678552 -0.017990 0.095978 0.052 Uiso 1 1 calc R U . . .
C56 C 0.7789(3) -0.0299(3) 0.13019(19) 0.0434(10) Uani 1 1 d . . . . .
H56 H 0.783899 0.010585 0.102658 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8348(2) -0.0702(3) 0.1735(2) 0.0442(10) Uani 1 1 d . . . . .
H57 H 0.877795 -0.056642 0.175803 0.053 Uiso 1 1 calc R U . . .
C58 C 0.8286(2) -0.1307(3) 0.21399(17) 0.0343(7) Uani 1 1 d . . . . .
C59 C 0.6379(2) -0.1248(4) 0.1621(2) 0.0491(11) Uani 1 1 d . . . . .
H59 H 0.641095 -0.177719 0.187721 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6149(3) -0.0461(5) 0.1889(2) 0.0711(18) Uani 1 1 d . . . . .
H60A H 0.572431 -0.060619 0.190486 0.107 Uiso 1 1 calc R U . . .
H60B H 0.608749 0.005811 0.163109 0.107 Uiso 1 1 calc R U . . .
H60C H 0.648974 -0.033543 0.230044 0.107 Uiso 1 1 calc R U . . .
C61 C 0.5867(2) -0.1450(4) 0.0969(2) 0.0609(14) Uani 1 1 d . . . . .
H61A H 0.543785 -0.161252 0.096929 0.091 Uiso 1 1 calc R U . . .
H61B H 0.603084 -0.193924 0.080627 0.091 Uiso 1 1 calc R U . . .
H61C H 0.580645 -0.092792 0.071403 0.091 Uiso 1 1 calc R U . . .
C62 C 0.8899(2) -0.1759(4) 0.2617(2) 0.0484(11) Uani 1 1 d . . . . .
H62 H 0.878701 -0.193360 0.295906 0.058 Uiso 1 1 calc R U . . .
C63 C 0.9513(3) -0.1156(5) 0.2879(3) 0.0773(18) Uani 1 1 d . . . . .
H63A H 0.988358 -0.146785 0.320220 0.116 Uiso 1 1 calc R U . . .
H63B H 0.940356 -0.062559 0.304763 0.116 Uiso 1 1 calc R U . . .
H63C H 0.964521 -0.099039 0.255684 0.116 Uiso 1 1 calc R U . . .
C64 C 0.9064(2) -0.2603(4) 0.2361(3) 0.0630(14) Uani 1 1 d . . . . .
H64A H 0.945082 -0.289298 0.268009 0.095 Uiso 1 1 calc R U . . .
H64B H 0.916833 -0.245338 0.201936 0.095 Uiso 1 1 calc R U . . .
H64C H 0.867707 -0.299996 0.222105 0.095 Uiso 1 1 calc R U . . .
C65 C 0.7751(2) 0.0315(3) 0.38976(18) 0.0362(8) Uani 1 1 d . . . . .
C66 C 0.7907(2) 0.0953(3) 0.42288(19) 0.0374(8) Uani 1 1 d . . . . .
C67 C 0.8154(2) 0.1704(2) 0.46295(18) 0.0347(8) Uani 1 1 d . . . . .
C68 C 0.77877(19) 0.2474(3) 0.45406(17) 0.0337(7) Uani 1 1 d . . . . .
H68 H 0.735211 0.250858 0.421571 0.040 Uiso 1 1 calc R U . . .
C69 C 0.80477(18) 0.3199(2) 0.49193(16) 0.0316(7) Uani 1 1 d . . . . .
H69 H 0.778645 0.371837 0.485635 0.038 Uiso 1 1 calc R U . . .
C70 C 0.86890(19) 0.3164(3) 0.53892(17) 0.0326(7) Uani 1 1 d . . . . .
C71 C 0.9060(2) 0.2393(3) 0.54900(19) 0.0415(9) Uani 1 1 d . . . . .
H71 H 0.949573 0.236197 0.581528 0.050 Uiso 1 1 calc R U . . .
C72 C 0.8797(2) 0.1670(3) 0.5118(2) 0.0439(9) Uani 1 1 d . . . . .
H72 H 0.905215 0.114357 0.519204 0.053 Uiso 1 1 calc R U . . .
O2 O 0.90043(14) 0.3858(2) 0.57678(13) 0.0404(6) Uani 1 1 d . . . . .
C73 C 0.8623(2) 0.4637(3) 0.57148(19) 0.0413(9) Uani 1 1 d . . . . .
H73A H 0.822149 0.449906 0.578172 0.050 Uiso 1 1 calc R U . . .
H73B H 0.847518 0.489319 0.530352 0.050 Uiso 1 1 calc R U . . .
C74 C 0.9069(3) 0.5281(3) 0.6192(2) 0.0535(12) Uani 1 1 d . . . . .
H74A H 0.881412 0.581475 0.617829 0.080 Uiso 1 1 calc R U . . .
H74B H 0.945399 0.543319 0.610965 0.080 Uiso 1 1 calc R U . . .
H74C H 0.922730 0.501078 0.659505 0.080 Uiso 1 1 calc R U . . .
C75 C 0.4520(2) 0.5004(3) 0.40082(14) 0.0536(12) Uani 0.973(3) 1 d D U P C 1
H75A H 0.478337 0.446048 0.417080 0.064 Uiso 0.973(3) 1 calc R U P C 1
H75B H 0.408314 0.493085 0.402576 0.064 Uiso 0.973(3) 1 calc R U P C 1
Cl1 Cl 0.43820(9) 0.51376(12) 0.32467(8) 0.0763(5) Uani 0.973(3) 1 d D . P C 1
Cl2 Cl 0.49469(10) 0.58967(8) 0.44702(9) 0.0608(4) Uani 0.973(3) 1 d D . P C 1
C75A C 0.438(4) 0.495(4) 0.379(3) 0.0536(12) Uani 0.027(3) 1 d D . P C 2
H75C H 0.452323 0.445036 0.407689 0.064 Uiso 0.027(3) 1 calc R U P C 2
H75D H 0.388437 0.490834 0.354939 0.064 Uiso 0.027(3) 1 calc R U P C 2
Cl1A Cl 0.477(3) 0.490(4) 0.330(2) 0.0763(5) Uani 0.027(3) 1 d D . P C 2
Cl2A Cl 0.458(4) 0.595(3) 0.419(3) 0.0608(4) Uani 0.027(3) 1 d D . P C 2
C76 C 0.9058(3) 0.0945(6) 0.3710(4) 0.064(2) Uani 0.625(6) 1 d D . P D 1
H76A H 0.870310 0.056660 0.341410 0.077 Uiso 0.625(6) 1 calc R U P D 1
H76B H 0.884586 0.133629 0.390253 0.077 Uiso 0.625(6) 1 calc R U P D 1
Cl3 Cl 0.94020(13) 0.1589(2) 0.33201(14) 0.0677(9) Uani 0.625(6) 1 d D . P D 1
Cl4 Cl 0.96488(15) 0.0280(2) 0.42691(12) 0.0603(7) Uani 0.625(6) 1 d D . P D 1
C76A C 0.9346(14) 0.101(2) 0.3996(7) 0.064(2) Uani 0.161(3) 1 d D . P E 2
H76C H 0.893449 0.079372 0.401988 0.077 Uiso 0.161(3) 1 calc R U P E 2
H76D H 0.947061 0.157840 0.421292 0.077 Uiso 0.161(3) 1 calc R U P E 2
Cl3A Cl 0.9188(5) 0.1161(9) 0.3233(5) 0.0677(9) Uani 0.161(3) 1 d D . P E 2
Cl4A Cl 0.9994(6) 0.0249(7) 0.4348(4) 0.0603(7) Uani 0.161(3) 1 d D . P E 2
C76B C 0.910(4) 0.056(2) 0.344(2) 0.064(2) Uani 0.052(4) 1 d D . P F 3
H76E H 0.918505 0.036496 0.309163 0.077 Uiso 0.052(4) 1 calc R U P F 3
H76F H 0.861912 0.050060 0.332968 0.077 Uiso 0.052(4) 1 calc R U P F 3
Cl3B Cl 0.9323(13) 0.1677(18) 0.3581(16) 0.0677(9) Uani 0.052(4) 1 d D . P F 3
Cl4B Cl 0.9550(16) -0.012(2) 0.4066(14) 0.0603(7) Uani 0.052(4) 1 d D . P F 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
Au1 C28 1.978(3) . ?
Au1 C1 2.012(3) . ?
N1 C1 1.355(4) . ?
N1 C3 1.393(4) . ?
N1 C4A 1.450(4) . ?
N1 C4 1.451(4) . ?
C1 N2 1.369(4) . ?
N2 C2 1.377(4) . ?
N2 C16 1.443(4) . ?
C2 C3 1.352(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.402(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.411(4) . ?
C5 C10 1.516(4) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(4) . ?
C10 C12 1.530(4) . ?
C10 C11 1.532(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(4) . ?
C13 C14 1.530(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4A C5A 1.402(3) . ?
C4A C9A 1.402(4) . ?
C5A C6A 1.411(4) . ?
C5A C10A 1.515(4) . ?
C6A C7A 1.373(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.372(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.410(4) . ?
C8A H8A 0.9500 . ?
C9A C13A 1.514(4) . ?
C10A C12A 1.530(4) . ?
C10A C11A 1.532(4) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C15A 1.529(4) . ?
C13A C14A 1.530(4) . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C21 1.391(4) . ?
C16 C17 1.400(4) . ?
C17 C18 1.390(5) . ?
C17 C22 1.522(5) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(5) . ?
C22 C24 1.513(6) . ?
C22 C23 1.527(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(6) . ?
C25 C27 1.532(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.219(4) . ?
C29 C30 1.445(4) . ?
C30 C31 1.387(5) . ?
C30 C35 1.404(5) . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 O1 1.374(5) . ?
C33 O1A 1.374(5) . ?
C33 C34 1.393(5) . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
O1 C36 1.431(5) . ?
C36 C37 1.511(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1A C36A 1.431(5) . ?
C36A C37A 1.511(6) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
Au2 C65 1.984(4) . ?
Au2 C38 2.014(3) . ?
N3 C38 1.357(4) . ?
N3 C40 1.386(4) . ?
N3 C41 1.436(4) . ?
C38 N4 1.363(4) . ?
N4 C39 1.387(4) . ?
N4 C53 1.442(4) . ?
C39 C40 1.352(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.397(5) . ?
C41 C42 1.400(5) . ?
C42 C43 1.392(5) . ?
C42 C47 1.518(5) . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(5) . ?
C45 H45 0.9500 . ?
C46 C50 1.526(5) . ?
C47 C49 1.527(6) . ?
C47 C48 1.530(6) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.519(7) . ?
C50 C52 1.534(7) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.395(5) . ?
C53 C58 1.404(5) . ?
C54 C55 1.402(6) . ?
C54 C59 1.506(6) . ?
C55 C56 1.370(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(5) . ?
C57 H57 0.9500 . ?
C58 C62 1.517(6) . ?
C59 C61 1.535(6) . ?
C59 C60 1.547(7) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.531(7) . ?
C62 C64 1.535(8) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.213(5) . ?
C66 C67 1.447(5) . ?
C67 C68 1.385(5) . ?
C67 C72 1.410(6) . ?
C68 C69 1.392(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.390(5) . ?
C69 H69 0.9500 . ?
C70 O2 1.376(5) . ?
C70 C71 1.390(5) . ?
C71 C72 1.384(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O2 C73 1.426(5) . ?
C73 C74 1.515(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 Cl1 1.755(3) . ?
C75 Cl2 1.756(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75A Cl1A 1.751(4) . ?
C75A Cl2A 1.751(4) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76 Cl3 1.746(4) . ?
C76 Cl4 1.749(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76A Cl3A 1.751(4) . ?
C76A Cl4A 1.751(4) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76B Cl3B 1.751(4) . ?
C76B Cl4B 1.752(4) . ?
C76B H76E 0.9900 . ?
C76B H76F 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
C28 Au1 C1 176.85(13) . . ?
C1 N1 C3 111.6(3) . . ?
C1 N1 C4A 127.2(5) . . ?
C3 N1 C4A 121.2(5) . . ?
C1 N1 C4 122.1(4) . . ?
C3 N1 C4 126.2(4) . . ?
N1 C1 N2 103.6(3) . . ?
N1 C1 Au1 128.3(2) . . ?
N2 C1 Au1 128.0(2) . . ?
C1 N2 C2 111.7(3) . . ?
C1 N2 C16 124.2(3) . . ?
C2 N2 C16 123.4(3) . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C2 C3 N1 106.3(3) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C5 C4 C9 127.8(8) . . ?
C5 C4 N1 116.7(9) . . ?
C9 C4 N1 114.7(9) . . ?
C4 C5 C6 111.7(10) . . ?
C4 C5 C10 121.8(12) . . ?
C6 C5 C10 126.4(13) . . ?
C7 C6 C5 124.8(11) . . ?
C7 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C6 119.3(11) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 122.0(11) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 114.4(8) . . ?
C4 C9 C13 123.5(10) . . ?
C8 C9 C13 122.1(8) . . ?
C5 C10 C12 111(2) . . ?
C5 C10 C11 112.0(16) . . ?
C12 C10 C11 108.5(9) . . ?
C5 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 113.2(7) . . ?
C9 C13 C14 107.9(11) . . ?
C15 C13 C14 113.4(8) . . ?
C9 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5A C4A C9A 118.2(10) . . ?
C5A C4A N1 121.2(11) . . ?
C9A C4A N1 120.6(12) . . ?
C4A C5A C6A 123.0(14) . . ?
C4A C5A C10A 125.9(15) . . ?
C6A C5A C10A 111.2(16) . . ?
C7A C6A C5A 117.0(15) . . ?
C7A C6A H6A 121.5 . . ?
C5A C6A H6A 121.5 . . ?
C8A C7A C6A 121.7(15) . . ?
C8A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
C7A C8A C9A 121.6(14) . . ?
C7A C8A H8A 119.2 . . ?
C9A C8A H8A 119.2 . . ?
C4A C9A C8A 118.5(10) . . ?
C4A C9A C13A 118.7(13) . . ?
C8A C9A C13A 122.9(11) . . ?
C5A C10A C12A 116(3) . . ?
C5A C10A C11A 109(2) . . ?
C12A C10A C11A 109.3(11) . . ?
C5A C10A H10A 107.7 . . ?
C12A C10A H10A 107.7 . . ?
C11A C10A H10A 107.7 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A C15A 114.7(10) . . ?
C9A C13A C14A 110.4(14) . . ?
C15A C13A C14A 111.4(10) . . ?
C9A C13A H13A 106.6 . . ?
C15A C13A H13A 106.6 . . ?
C14A C13A H13A 106.6 . . ?
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 . . ?
C21 C16 C17 124.3(3) . . ?
C21 C16 N2 119.6(3) . . ?
C17 C16 N2 116.0(3) . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C22 121.1(3) . . ?
C16 C17 C22 122.1(3) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 116.7(3) . . ?
C16 C21 C25 123.1(3) . . ?
C20 C21 C25 120.2(3) . . ?
C24 C22 C17 111.9(3) . . ?
C24 C22 C23 112.0(4) . . ?
C17 C22 C23 110.4(4) . . ?
C24 C22 H22 107.4 . . ?
C17 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 111.8(3) . . ?
C21 C25 C27 111.2(3) . . ?
C26 C25 C27 110.9(3) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Au1 172.7(3) . . ?
C28 C29 C30 175.5(4) . . ?
C31 C30 C35 117.1(3) . . ?
C31 C30 C29 121.8(3) . . ?
C35 C30 C29 121.1(3) . . ?
C30 C31 C32 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
O1 C33 C32 124.1(9) . . ?
O1A C33 C32 124.0(14) . . ?
O1 C33 C34 116.3(9) . . ?
O1A C33 C34 115.8(15) . . ?
C32 C33 C34 119.5(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 121.3(3) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C33 O1 C36 117.7(14) . . ?
O1 C36 C37 106.4(19) . . ?
O1 C36 H36A 110.4 . . ?
C37 C36 H36A 110.4 . . ?
O1 C36 H36B 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 O1A C36A 117(2) . . ?
O1A C36A C37A 108(3) . . ?
O1A C36A H36C 110.1 . . ?
C37A C36A H36C 110.1 . . ?
O1A C36A H36D 110.1 . . ?
C37A C36A H36D 110.1 . . ?
H36C C36A H36D 108.4 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C65 Au2 C38 176.40(15) . . ?
C38 N3 C40 110.9(3) . . ?
C38 N3 C41 124.7(3) . . ?
C40 N3 C41 124.4(3) . . ?
N3 C38 N4 104.6(3) . . ?
N3 C38 Au2 126.8(2) . . ?
N4 C38 Au2 128.6(2) . . ?
C38 N4 C39 111.0(3) . . ?
C38 N4 C53 124.9(3) . . ?
C39 N4 C53 124.1(3) . . ?
C40 C39 N4 106.5(3) . . ?
C40 C39 H39 126.8 . . ?
N4 C39 H39 126.8 . . ?
C39 C40 N3 107.1(3) . . ?
C39 C40 H40 126.5 . . ?
N3 C40 H40 126.5 . . ?
C46 C41 C42 123.1(3) . . ?
C46 C41 N3 118.5(3) . . ?
C42 C41 N3 118.4(3) . . ?
C43 C42 C41 116.7(3) . . ?
C43 C42 C47 121.9(3) . . ?
C41 C42 C47 121.4(3) . . ?
C44 C43 C42 122.2(4) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 117.3(4) . . ?
C45 C46 C50 119.7(3) . . ?
C41 C46 C50 122.9(3) . . ?
C42 C47 C49 113.3(4) . . ?
C42 C47 C48 110.7(3) . . ?
C49 C47 C48 109.0(3) . . ?
C42 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C48 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C46 110.2(4) . . ?
C51 C50 C52 109.9(4) . . ?
C46 C50 C52 112.4(4) . . ?
C51 C50 H50 108.0 . . ?
C46 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 123.5(3) . . ?
C54 C53 N4 118.8(3) . . ?
C58 C53 N4 117.8(3) . . ?
C53 C54 C55 116.4(4) . . ?
C53 C54 C59 122.0(3) . . ?
C55 C54 C59 121.6(4) . . ?
C56 C55 C54 121.3(4) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 121.2(4) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C53 117.1(4) . . ?
C57 C58 C62 120.9(4) . . ?
C53 C58 C62 122.0(3) . . ?
C54 C59 C61 111.7(4) . . ?
C54 C59 C60 110.0(4) . . ?
C61 C59 C60 111.2(4) . . ?
C54 C59 H59 108.0 . . ?
C61 C59 H59 108.0 . . ?
C60 C59 H59 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C63 113.0(4) . . ?
C58 C62 C64 110.8(4) . . ?
C63 C62 C64 110.3(4) . . ?
C58 C62 H62 107.5 . . ?
C63 C62 H62 107.5 . . ?
C64 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Au2 171.1(4) . . ?
C65 C66 C67 174.8(4) . . ?
C68 C67 C72 118.2(4) . . ?
C68 C67 C66 122.3(4) . . ?
C72 C67 C66 119.5(4) . . ?
C67 C68 C69 121.1(4) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
O2 C70 C69 124.5(3) . . ?
O2 C70 C71 115.8(3) . . ?
C69 C70 C71 119.6(4) . . ?
C72 C71 C70 120.1(4) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C67 120.8(4) . . ?
C71 C72 H72 119.6 . . ?
C67 C72 H72 119.6 . . ?
C70 O2 C73 117.7(3) . . ?
O2 C73 C74 107.6(4) . . ?
O2 C73 H73A 110.2 . . ?
C74 C73 H73A 110.2 . . ?
O2 C73 H73B 110.2 . . ?
C74 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Cl1 C75 Cl2 112.9(2) . . ?
Cl1 C75 H75A 109.0 . . ?
Cl2 C75 H75A 109.0 . . ?
Cl1 C75 H75B 109.0 . . ?
Cl2 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
Cl1A C75A Cl2A 109.6(18) . . ?
Cl1A C75A H75C 109.7 . . ?
Cl2A C75A H75C 109.7 . . ?
Cl1A C75A H75D 109.7 . . ?
Cl2A C75A H75D 109.7 . . ?
H75C C75A H75D 108.2 . . ?
Cl3 C76 Cl4 113.2(3) . . ?
Cl3 C76 H76A 108.9 . . ?
Cl4 C76 H76A 108.9 . . ?
Cl3 C76 H76B 108.9 . . ?
Cl4 C76 H76B 108.9 . . ?
H76A C76 H76B 107.8 . . ?
Cl3A C76A Cl4A 110.9(8) . . ?
Cl3A C76A H76C 109.5 . . ?
Cl4A C76A H76C 109.5 . . ?
Cl3A C76A H76D 109.5 . . ?
Cl4A C76A H76D 109.5 . . ?
H76C C76A H76D 108.0 . . ?
Cl3B C76B Cl4B 113.4(16) . . ?
Cl3B C76B H76E 108.9 . . ?
Cl4B C76B H76E 108.9 . . ?
Cl3B C76B H76F 108.9 . . ?
Cl4B C76B H76F 108.9 . . ?
H76E C76B H76F 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 0.7(3) . . . . ?
C4A N1 C1 N2 -177.4(8) . . . . ?
C4 N1 C1 N2 177.2(6) . . . . ?
C3 N1 C1 Au1 -179.1(2) . . . . ?
C4A N1 C1 Au1 2.8(9) . . . . ?
C4 N1 C1 Au1 -2.6(7) . . . . ?
N1 C1 N2 C2 -0.5(3) . . . . ?
Au1 C1 N2 C2 179.3(2) . . . . ?
N1 C1 N2 C16 170.1(3) . . . . ?
Au1 C1 N2 C16 -10.1(4) . . . . ?
C1 N2 C2 C3 0.2(4) . . . . ?
C16 N2 C2 C3 -170.5(3) . . . . ?
N2 C2 C3 N1 0.3(4) . . . . ?
C1 N1 C3 C2 -0.6(4) . . . . ?
C4A N1 C3 C2 177.6(8) . . . . ?
C4 N1 C3 C2 -177.0(7) . . . . ?
C1 N1 C4 C5 84.7(5) . . . . ?
C3 N1 C4 C5 -99.3(6) . . . . ?
C1 N1 C4 C9 -104.6(5) . . . . ?
C3 N1 C4 C9 71.3(8) . . . . ?
C9 C4 C5 C6 0.2(2) . . . . ?
N1 C4 C5 C6 169.5(7) . . . . ?
C9 C4 C5 C10 179.7(3) . . . . ?
N1 C4 C5 C10 -11.0(7) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C10 C5 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C5 C4 C9 C8 -0.6(4) . . . . ?
N1 C4 C9 C8 -170.0(8) . . . . ?
C5 C4 C9 C13 -179.2(2) . . . . ?
N1 C4 C9 C13 11.4(8) . . . . ?
C7 C8 C9 C4 0.7(5) . . . . ?
C7 C8 C9 C13 179.4(4) . . . . ?
C4 C5 C10 C12 129.3(17) . . . . ?
C6 C5 C10 C12 -51.3(17) . . . . ?
C4 C5 C10 C11 -109.2(12) . . . . ?
C6 C5 C10 C11 70.2(12) . . . . ?
C4 C9 C13 C15 -131.2(9) . . . . ?
C8 C9 C13 C15 50.2(9) . . . . ?
C4 C9 C13 C14 102.4(10) . . . . ?
C8 C9 C13 C14 -76.2(10) . . . . ?
C1 N1 C4A C5A 74.9(8) . . . . ?
C3 N1 C4A C5A -103.0(6) . . . . ?
C1 N1 C4A C9A -104.2(8) . . . . ?
C3 N1 C4A C9A 77.9(9) . . . . ?
C9A C4A C5A C6A 0.2(2) . . . . ?
N1 C4A C5A C6A -178.9(10) . . . . ?
C9A C4A C5A C10A 179.6(3) . . . . ?
N1 C4A C5A C10A 0.6(10) . . . . ?
C4A C5A C6A C7A -0.1(2) . . . . ?
C10A C5A C6A C7A -179.7(3) . . . . ?
C5A C6A C7A C8A 0.3(5) . . . . ?
C6A C7A C8A C9A -0.6(7) . . . . ?
C5A C4A C9A C8A -0.4(5) . . . . ?
N1 C4A C9A C8A 178.7(10) . . . . ?
C5A C4A C9A C13A -179.3(3) . . . . ?
N1 C4A C9A C13A -0.2(11) . . . . ?
C7A C8A C9A C4A 0.7(6) . . . . ?
C7A C8A C9A C13A 179.5(4) . . . . ?
C4A C5A C10A C12A 122(2) . . . . ?
C6A C5A C10A C12A -58(2) . . . . ?
C4A C5A C10A C11A -114.5(16) . . . . ?
C6A C5A C10A C11A 65.0(16) . . . . ?
C4A C9A C13A C15A -148.7(11) . . . . ?
C8A C9A C13A C15A 32.4(12) . . . . ?
C4A C9A C13A C14A 84.5(14) . . . . ?
C8A C9A C13A C14A -94.4(14) . . . . ?
C1 N2 C16 C21 88.4(4) . . . . ?
C2 N2 C16 C21 -102.0(4) . . . . ?
C1 N2 C16 C17 -94.4(4) . . . . ?
C2 N2 C16 C17 75.2(4) . . . . ?
C21 C16 C17 C18 1.9(5) . . . . ?
N2 C16 C17 C18 -175.2(3) . . . . ?
C21 C16 C17 C22 -177.3(3) . . . . ?
N2 C16 C17 C22 5.6(4) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C22 C17 C18 C19 178.0(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C19 C20 C21 2.2(5) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
N2 C16 C21 C20 176.5(3) . . . . ?
C17 C16 C21 C25 178.4(3) . . . . ?
N2 C16 C21 C25 -4.7(5) . . . . ?
C19 C20 C21 C16 -1.5(5) . . . . ?
C19 C20 C21 C25 179.5(3) . . . . ?
C18 C17 C22 C24 56.4(5) . . . . ?
C16 C17 C22 C24 -124.4(4) . . . . ?
C18 C17 C22 C23 -69.0(5) . . . . ?
C16 C17 C22 C23 110.2(4) . . . . ?
C16 C21 C25 C26 -111.0(4) . . . . ?
C20 C21 C25 C26 67.9(4) . . . . ?
C16 C21 C25 C27 124.4(4) . . . . ?
C20 C21 C25 C27 -56.7(5) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
C29 C30 C31 C32 178.7(3) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 O1 -175.1(15) . . . . ?
C31 C32 C33 O1A 172(2) . . . . ?
C31 C32 C33 C34 1.8(6) . . . . ?
O1 C33 C34 C35 175.7(14) . . . . ?
O1A C33 C34 C35 -172.3(18) . . . . ?
C32 C33 C34 C35 -1.4(6) . . . . ?
C33 C34 C35 C30 0.2(6) . . . . ?
C31 C30 C35 C34 0.7(5) . . . . ?
C29 C30 C35 C34 -178.4(4) . . . . ?
C32 C33 O1 C36 -13(2) . . . . ?
C34 C33 O1 C36 170.2(12) . . . . ?
C33 O1 C36 C37 -173(2) . . . . ?
C32 C33 O1A C36A -1(4) . . . . ?
C34 C33 O1A C36A 169(2) . . . . ?
C33 O1A C36A C37A 174(3) . . . . ?
C40 N3 C38 N4 0.1(3) . . . . ?
C41 N3 C38 N4 177.8(3) . . . . ?
C40 N3 C38 Au2 -179.7(2) . . . . ?
C41 N3 C38 Au2 -2.0(5) . . . . ?
N3 C38 N4 C39 0.1(4) . . . . ?
Au2 C38 N4 C39 179.9(2) . . . . ?
N3 C38 N4 C53 -178.3(3) . . . . ?
Au2 C38 N4 C53 1.5(5) . . . . ?
C38 N4 C39 C40 -0.3(4) . . . . ?
C53 N4 C39 C40 178.1(3) . . . . ?
N4 C39 C40 N3 0.3(4) . . . . ?
C38 N3 C40 C39 -0.3(4) . . . . ?
C41 N3 C40 C39 -178.0(3) . . . . ?
C38 N3 C41 C46 -84.6(4) . . . . ?
C40 N3 C41 C46 92.8(4) . . . . ?
C38 N3 C41 C42 96.3(4) . . . . ?
C40 N3 C41 C42 -86.3(4) . . . . ?
C46 C41 C42 C43 -2.2(5) . . . . ?
N3 C41 C42 C43 176.8(3) . . . . ?
C46 C41 C42 C47 176.2(3) . . . . ?
N3 C41 C42 C47 -4.8(5) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C47 C42 C43 C44 -177.8(4) . . . . ?
C42 C43 C44 C45 1.0(6) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C44 C45 C46 C41 -0.7(6) . . . . ?
C44 C45 C46 C50 177.6(4) . . . . ?
C42 C41 C46 C45 2.3(5) . . . . ?
N3 C41 C46 C45 -176.7(3) . . . . ?
C42 C41 C46 C50 -176.0(4) . . . . ?
N3 C41 C46 C50 5.0(5) . . . . ?
C43 C42 C47 C49 -41.1(5) . . . . ?
C41 C42 C47 C49 140.7(4) . . . . ?
C43 C42 C47 C48 81.7(5) . . . . ?
C41 C42 C47 C48 -96.6(4) . . . . ?
C45 C46 C50 C51 -67.5(5) . . . . ?
C41 C46 C50 C51 110.7(5) . . . . ?
C45 C46 C50 C52 55.5(5) . . . . ?
C41 C46 C50 C52 -126.3(4) . . . . ?
C38 N4 C53 C54 -89.0(4) . . . . ?
C39 N4 C53 C54 92.8(4) . . . . ?
C38 N4 C53 C58 92.1(4) . . . . ?
C39 N4 C53 C58 -86.1(4) . . . . ?
C58 C53 C54 C55 2.0(5) . . . . ?
N4 C53 C54 C55 -176.8(3) . . . . ?
C58 C53 C54 C59 -177.4(4) . . . . ?
N4 C53 C54 C59 3.8(5) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C59 C54 C55 C56 178.6(4) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C57 C58 C53 0.4(6) . . . . ?
C56 C57 C58 C62 179.7(4) . . . . ?
C54 C53 C58 C57 -1.8(5) . . . . ?
N4 C53 C58 C57 177.0(3) . . . . ?
C54 C53 C58 C62 178.9(4) . . . . ?
N4 C53 C58 C62 -2.3(5) . . . . ?
C53 C54 C59 C61 -130.8(4) . . . . ?
C55 C54 C59 C61 49.8(6) . . . . ?
C53 C54 C59 C60 105.3(5) . . . . ?
C55 C54 C59 C60 -74.1(5) . . . . ?
C57 C58 C62 C63 36.5(6) . . . . ?
C53 C58 C62 C63 -144.2(4) . . . . ?
C57 C58 C62 C64 -87.9(5) . . . . ?
C53 C58 C62 C64 91.4(5) . . . . ?
C72 C67 C68 C69 0.5(6) . . . . ?
C66 C67 C68 C69 -177.5(4) . . . . ?
C67 C68 C69 C70 1.2(6) . . . . ?
C68 C69 C70 O2 176.5(3) . . . . ?
C68 C69 C70 C71 -2.0(6) . . . . ?
O2 C70 C71 C72 -177.5(4) . . . . ?
C69 C70 C71 C72 1.1(6) . . . . ?
C70 C71 C72 C67 0.5(7) . . . . ?
C68 C67 C72 C71 -1.3(6) . . . . ?
C66 C67 C72 C71 176.7(4) . . . . ?
C69 C70 O2 C73 6.7(5) . . . . ?
C71 C70 O2 C73 -174.8(4) . . . . ?
C70 O2 C73 C74 177.8(3) . . . . ?

_refine_diff_density_max         2.065
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_3a-II
_audit_block_doi                 10.5517/ccdc.csd.cc2gm84j
_database_code_depnum_ccdc_archive 'CCDC 2282627'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3qi02672h 2024
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_3a-II               
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From Au2             3.52 eA-3  
RESPONSE: Three highest peaks or the residual electron density are located
 at atoms Au3 (1.94e), Au2 (3.21e)  and Au1 (3.17e). These peaks were
 observed in all three X-ray experiments carried out. Analytical absorption
 correction based on face indexing allowed us to dramatically decrease
 these peaks. Note that all other peaks are 0.45e and below.
;
_vrf_PLAT094_3a-II               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.23 Report
RESPONSE: Three highest peaks and three deepest holesor the residual
 electron density are located  at atoms Au3, Au2 and Au1 regardless of
 the analytical absorption correction perforemed. The highest peak is
 3.208e, the deapest hole is -1.436e.
;
_vrf_PLAT910_3a-II               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          7 Note  
RESPONSE:Five strong  reflections were affected by the beam-stop and were
 removed from the final steps of the refinement. Two strong and seven weaker
 reflections were not observed due to the presence of the beam-stop.
;
_vrf_PLAT911_3a-II               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Five strong  reflections were affected by the beam-stop and were
 removed from the final steps of the refinement. Two strong and seven weaker
 reflections were not observed due to the presence of the beam-stop.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 Au F3 N2'
_chemical_formula_sum            'C36 H40 Au F3 N2'
_chemical_formula_weight         754.66

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'
F F 0.0171 0.0103 '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                   16.6955(4)
_cell_length_b                   18.1173(5)
_cell_length_c                   20.6902(5)
_cell_angle_alpha                67.9350(10)
_cell_angle_beta                 87.1560(10)
_cell_angle_gamma                63.2460(10)
_cell_volume                     5124.8(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9119
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      33.02
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    4.347
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.481
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.3767
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            186395
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18522
_reflns_number_gt                16684
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_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)+(0.0286P)²+11.6857P] 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         18522
_refine_ls_number_parameters     1242
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44398(2) 0.10937(2) 0.64758(2) 0.01659(4) Uani 1 1 d . . . . .
N1 N 0.63675(18) 0.06530(18) 0.62078(15) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.59096(17) 0.15260(18) 0.67625(14) 0.0178(6) Uani 1 1 d . . . . .
C1 C 0.5630(2) 0.1116(2) 0.64654(17) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.6805(2) 0.1317(2) 0.6701(2) 0.0283(8) Uani 1 1 d . . . . .
H2 H 0.715263 0.151827 0.687268 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7090(2) 0.0770(2) 0.6350(2) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.767810 0.051382 0.622419 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6431(2) 0.0042(2) 0.58918(18) 0.0192(7) Uani 1 1 d . . . . .
C5 C 0.6359(2) 0.0339(2) 0.51610(18) 0.0221(7) Uani 1 1 d . . . . .
C6 C 0.6472(3) -0.0279(2) 0.48756(19) 0.0277(8) Uani 1 1 d . . . . .
H6 H 0.642972 -0.010176 0.437902 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6645(3) -0.1147(2) 0.5301(2) 0.0297(8) Uani 1 1 d . . . . .
H7 H 0.672431 -0.156011 0.509646 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6703(3) -0.1416(2) 0.60248(19) 0.0284(8) Uani 1 1 d . . . . .
H8 H 0.681829 -0.201352 0.631151 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6596(2) -0.0828(2) 0.63403(18) 0.0221(7) Uani 1 1 d . . . . .
C10 C 0.6165(3) 0.1291(2) 0.4674(2) 0.0298(8) Uani 1 1 d . . . . .
H10 H 0.592966 0.167746 0.494970 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5438(3) 0.1682(3) 0.4048(2) 0.0483(12) Uani 1 1 d . . . . .
H11A H 0.530286 0.230575 0.375968 0.072 Uiso 1 1 calc R U . . .
H11B H 0.488629 0.166749 0.422114 0.072 Uiso 1 1 calc R U . . .
H11C H 0.566043 0.132366 0.376152 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7024(3) 0.1320(3) 0.4414(2) 0.0451(11) Uani 1 1 d . . . . .
H12A H 0.688955 0.194595 0.413636 0.068 Uiso 1 1 calc R U . . .
H12B H 0.724848 0.097335 0.411864 0.068 Uiso 1 1 calc R U . . .
H12C H 0.748757 0.105918 0.481824 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6675(3) -0.1146(2) 0.71362(19) 0.0296(8) Uani 1 1 d . . . . .
H13 H 0.656109 -0.062902 0.726228 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5964(3) -0.1460(3) 0.7414(2) 0.0432(11) Uani 1 1 d . . . . .
H14A H 0.599680 -0.162262 0.792415 0.065 Uiso 1 1 calc R U . . .
H14B H 0.608304 -0.198617 0.731536 0.065 Uiso 1 1 calc R U . . .
H14C H 0.535760 -0.097319 0.718089 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7626(3) -0.1902(3) 0.7481(2) 0.0535(13) Uani 1 1 d . . . . .
H15A H 0.769650 -0.203036 0.798487 0.080 Uiso 1 1 calc R U . . .
H15B H 0.807488 -0.171735 0.725970 0.080 Uiso 1 1 calc R U . . .
H15C H 0.771704 -0.244408 0.741982 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5386(2) 0.2060(2) 0.71510(17) 0.0169(6) Uani 1 1 d . . . . .
C17 C 0.4911(2) 0.2994(2) 0.67906(17) 0.0198(7) Uani 1 1 d . . . . .
C18 C 0.4475(2) 0.3495(2) 0.71869(19) 0.0269(8) Uani 1 1 d . . . . .
H18 H 0.414882 0.413192 0.695982 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4509(2) 0.3082(2) 0.79042(19) 0.0274(8) Uani 1 1 d . . . . .
H19 H 0.421195 0.343842 0.816582 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4971(2) 0.2155(2) 0.82456(18) 0.0239(7) Uani 1 1 d . . . . .
H20 H 0.497864 0.188014 0.873865 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5425(2) 0.1619(2) 0.78755(18) 0.0199(7) Uani 1 1 d . . . . .
C22 C 0.4877(2) 0.3464(2) 0.59986(17) 0.0252(8) Uani 1 1 d . . . . .
H22 H 0.499495 0.302324 0.578101 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3953(3) 0.4274(3) 0.56531(19) 0.0329(9) Uani 1 1 d . . . . .
H23A H 0.393043 0.450266 0.513977 0.049 Uiso 1 1 calc R U . . .
H23B H 0.385629 0.474712 0.581491 0.049 Uiso 1 1 calc R U . . .
H23C H 0.347710 0.409081 0.578249 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5618(3) 0.3763(3) 0.5850(2) 0.0388(10) Uani 1 1 d . . . . .
H24A H 0.557950 0.407227 0.534057 0.058 Uiso 1 1 calc R U . . .
H24B H 0.621450 0.323395 0.603605 0.058 Uiso 1 1 calc R U . . .
H24C H 0.553240 0.417346 0.607922 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5921(3) 0.0602(2) 0.82529(19) 0.0282(8) Uani 1 1 d . . . . .
H25 H 0.627677 0.034816 0.791696 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5245(3) 0.0231(3) 0.8474(2) 0.0484(12) Uani 1 1 d . . . . .
H26A H 0.557253 -0.042830 0.869077 0.073 Uiso 1 1 calc R U . . .
H26B H 0.482642 0.042558 0.805895 0.073 Uiso 1 1 calc R U . . .
H26C H 0.490102 0.045764 0.881516 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6584(3) 0.0305(3) 0.8893(2) 0.0455(11) Uani 1 1 d . . . . .
H27A H 0.697137 -0.034772 0.907375 0.068 Uiso 1 1 calc R U . . .
H27B H 0.624301 0.046301 0.926159 0.068 Uiso 1 1 calc R U . . .
H27C H 0.696072 0.061027 0.875436 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3284(2) 0.1035(2) 0.65093(18) 0.0221(7) Uani 1 1 d . . . . .
C29 C 0.2563(2) 0.1026(2) 0.65181(18) 0.0221(7) Uani 1 1 d . . . . .
C30 C 0.1697(2) 0.1046(2) 0.65030(18) 0.0226(7) Uani 1 1 d D . . . .
C31 C 0.1286(4) 0.1135(4) 0.5888(3) 0.0413(15) Uani 0.862(17) 1 d D . P A 1
H31 H 0.158001 0.118667 0.548048 0.050 Uiso 0.862(17) 1 calc R U P A 1
C32 C 0.0450(5) 0.1150(5) 0.5871(4) 0.0396(14) Uani 0.862(17) 1 d D . P A 1
H32 H 0.017343 0.121080 0.545066 0.048 Uiso 0.862(17) 1 calc R U P A 1
C33 C 0.0019(5) 0.1077(4) 0.6457(4) 0.0220(13) Uani 0.862(17) 1 d D . P A 1
C34 C 0.0422(5) 0.0986(5) 0.7073(5) 0.0317(13) Uani 0.862(17) 1 d D . P A 1
H34 H 0.012857 0.093057 0.748161 0.038 Uiso 0.862(17) 1 calc R U P A 1
C35 C 0.1252(5) 0.0977(4) 0.7086(3) 0.0276(12) Uani 0.862(17) 1 d D . P A 1
H35 H 0.152303 0.092138 0.750611 0.033 Uiso 0.862(17) 1 calc R U P A 1
C36 C -0.0882(4) 0.1098(4) 0.6455(3) 0.0262(12) Uani 0.862(17) 1 d D . P A 1
F1 F -0.1167(3) 0.1115(6) 0.5855(2) 0.0408(13) Uani 0.862(17) 1 d D . P A 1
F2 F -0.0886(6) 0.0376(4) 0.6982(3) 0.0348(9) Uani 0.862(17) 1 d D . P A 1
F3 F -0.1539(4) 0.1808(3) 0.6555(3) 0.0298(9) Uani 0.862(17) 1 d D . P A 1
C31A C 0.128(3) 0.0926(19) 0.6016(17) 0.0413(15) Uani 0.138(17) 1 d D . P A 2
H31A H 0.160794 0.081945 0.564539 0.050 Uiso 0.138(17) 1 calc R U P A 2
C32A C 0.045(3) 0.0943(19) 0.600(3) 0.0396(14) Uani 0.138(17) 1 d D . P A 2
H32A H 0.017722 0.095108 0.560243 0.048 Uiso 0.138(17) 1 calc R U P A 2
C33A C 0.002(3) 0.095(4) 0.659(3) 0.0220(13) Uani 0.138(17) 1 d D . P A 2
C34A C 0.036(4) 0.121(2) 0.701(3) 0.0317(13) Uani 0.138(17) 1 d D . P A 2
H34A H -0.002979 0.143249 0.731786 0.038 Uiso 0.138(17) 1 calc R U P A 2
C35A C 0.119(3) 0.120(2) 0.7037(18) 0.0276(12) Uani 0.138(17) 1 d D . P A 2
H35A H 0.140560 0.129082 0.740184 0.033 Uiso 0.138(17) 1 calc R U P A 2
C36A C -0.083(3) 0.088(3) 0.6534(17) 0.0262(12) Uani 0.138(17) 1 d D . P A 2
F1A F -0.0940(19) 0.067(3) 0.6003(14) 0.0408(13) Uani 0.138(17) 1 d D . P A 2
F2A F -0.083(4) 0.024(3) 0.7131(17) 0.0348(9) Uani 0.138(17) 1 d D . P A 2
F3A F -0.154(3) 0.166(2) 0.646(2) 0.0298(9) Uani 0.138(17) 1 d D . P A 2
Au2 Au 0.21539(2) 0.57920(2) 0.67174(2) 0.01869(4) Uani 1 1 d . . . . .
N3 N 0.01840(19) 0.6365(2) 0.68653(16) 0.0239(6) Uani 1 1 d . . . . .
N4 N 0.06276(19) 0.54829(19) 0.63179(16) 0.0240(6) Uani 1 1 d . . . . .
C37 C 0.0934(2) 0.5840(2) 0.66551(18) 0.0218(7) Uani 1 1 d . . . . .
C38 C -0.0298(2) 0.5798(3) 0.6302(2) 0.0312(9) Uani 1 1 d . . . . .
H38 H -0.066714 0.565253 0.608988 0.037 Uiso 1 1 calc R U . . .
C39 C -0.0576(2) 0.6353(3) 0.6648(2) 0.0323(9) Uani 1 1 d . . . . .
H39 H -0.117814 0.667223 0.672664 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0197(2) 0.6815(2) 0.73085(18) 0.0225(7) Uani 1 1 d . . . . .
C41 C 0.0126(2) 0.7673(2) 0.69902(18) 0.0245(7) Uani 1 1 d . . . . .
C42 C 0.0117(3) 0.8095(2) 0.7432(2) 0.0291(8) Uani 1 1 d . . . . .
H42 H 0.006441 0.868315 0.723307 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0184(3) 0.7678(3) 0.8156(2) 0.0321(9) Uani 1 1 d . . . . .
H43 H 0.016993 0.798312 0.844550 0.039 Uiso 1 1 calc R U . . .
C44 C 0.0272(3) 0.6816(3) 0.8458(2) 0.0311(8) Uani 1 1 d . . . . .
H44 H 0.032382 0.653128 0.895560 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0284(2) 0.6364(2) 0.8040(2) 0.0271(8) Uani 1 1 d . . . . .
C46 C 0.0047(2) 0.8158(3) 0.61975(19) 0.0283(8) Uani 1 1 d . . . . .
H46 H 0.012244 0.772982 0.597602 0.034 Uiso 1 1 calc R U . . .
C47 C 0.0797(3) 0.8438(3) 0.6011(2) 0.0399(10) Uani 1 1 d . . . . .
H47A H 0.076325 0.870203 0.549743 0.060 Uiso 1 1 calc R U . . .
H47B H 0.139001 0.790869 0.621480 0.060 Uiso 1 1 calc R U . . .
H47C H 0.071769 0.888349 0.620132 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0893(3) 0.8968(3) 0.5905(2) 0.0394(10) Uani 1 1 d . . . . .
H48A H -0.093954 0.926591 0.539349 0.059 Uiso 1 1 calc R U . . .
H48B H -0.098742 0.939239 0.612187 0.059 Uiso 1 1 calc R U . . .
H48C H -0.135613 0.876405 0.601364 0.059 Uiso 1 1 calc R U . . .
C49 C 0.0426(3) 0.5399(3) 0.8372(2) 0.0353(9) Uani 1 1 d D . . . .
H49 H 0.032825 0.523364 0.798360 0.042 Uiso 0.88(2) 1 calc R U P B 1
H49A H 0.059548 0.509650 0.803359 0.042 Uiso 0.12(2) 1 calc R U P B 2
C50 C 0.1403(4) 0.4756(4) 0.8739(5) 0.051(2) Uani 0.88(2) 1 d D . P B 1
H50A H 0.149996 0.413388 0.892002 0.076 Uiso 0.88(2) 1 calc R U P B 1
H50B H 0.151324 0.489313 0.913056 0.076 Uiso 0.88(2) 1 calc R U P B 1
H50C H 0.182175 0.482819 0.840074 0.076 Uiso 0.88(2) 1 calc R U P B 1
C51 C -0.0253(6) 0.5294(8) 0.8883(5) 0.051(2) Uani 0.88(2) 1 d D . P B 1
H51A H -0.015985 0.467363 0.906144 0.077 Uiso 0.88(2) 1 calc R U P B 1
H51B H -0.087232 0.570841 0.863568 0.077 Uiso 0.88(2) 1 calc R U P B 1
H51C H -0.015895 0.543289 0.927878 0.077 Uiso 0.88(2) 1 calc R U P B 1
C50A C 0.120(3) 0.495(3) 0.900(2) 0.051(2) Uani 0.12(2) 1 d D . P B 2
H50D H 0.141925 0.430016 0.920449 0.076 Uiso 0.12(2) 1 calc R U P B 2
H50E H 0.097119 0.519850 0.935337 0.076 Uiso 0.12(2) 1 calc R U P B 2
H50F H 0.170213 0.507796 0.882025 0.076 Uiso 0.12(2) 1 calc R U P B 2
C51A C -0.043(3) 0.539(7) 0.869(3) 0.051(2) Uani 0.12(2) 1 d D . P B 2
H51D H -0.030934 0.476767 0.895819 0.077 Uiso 0.12(2) 1 calc R U P B 2
H51E H -0.093726 0.569575 0.831707 0.077 Uiso 0.12(2) 1 calc R U P B 2
H51F H -0.057436 0.570552 0.901382 0.077 Uiso 0.12(2) 1 calc R U P B 2
C52 C 0.1180(2) 0.4822(2) 0.60380(18) 0.0212(7) Uani 1 1 d . . . . .
C53 C 0.1247(2) 0.5123(2) 0.53251(18) 0.0218(7) Uani 1 1 d . . . . .
C54 C 0.1732(2) 0.4472(2) 0.50561(19) 0.0263(8) Uani 1 1 d . . . . .
H54 H 0.178850 0.465356 0.456890 0.032 Uiso 1 1 calc R U . . .
C55 C 0.2129(2) 0.3569(2) 0.5487(2) 0.0309(8) Uani 1 1 d . . . . .
H55 H 0.244641 0.313401 0.529295 0.037 Uiso 1 1 calc R U . . .
C56 C 0.2070(3) 0.3292(2) 0.6199(2) 0.0319(9) Uani 1 1 d . . . . .
H56 H 0.236010 0.266824 0.649279 0.038 Uiso 1 1 calc R U . . .
C57 C 0.1593(3) 0.3911(2) 0.64910(19) 0.0272(8) Uani 1 1 d . . . . .
C58 C 0.0867(3) 0.6116(2) 0.4850(2) 0.0311(8) Uani 1 1 d D . . . .
H58 H 0.043536 0.646829 0.510249 0.037 Uiso 0.82(4) 1 calc R U P C 1
H58A H 0.061754 0.646330 0.515325 0.037 Uiso 0.18(4) 1 calc R U P C 2
C59 C 0.1641(6) 0.6366(8) 0.4735(8) 0.053(3) Uani 0.82(4) 1 d D . P C 1
H59A H 0.139088 0.701846 0.447448 0.079 Uiso 0.82(4) 1 calc R U P C 1
H59B H 0.205707 0.605533 0.446398 0.079 Uiso 0.82(4) 1 calc R U P C 1
H59C H 0.196878 0.618549 0.519220 0.079 Uiso 0.82(4) 1 calc R U P C 1
C60 C 0.0341(10) 0.6361(5) 0.4153(5) 0.035(2) Uani 0.82(4) 1 d D . P C 1
H60A H 0.005046 0.701536 0.388879 0.052 Uiso 0.82(4) 1 calc R U P C 1
H60B H -0.012401 0.615952 0.424852 0.052 Uiso 0.82(4) 1 calc R U P C 1
H60C H 0.075870 0.606619 0.387419 0.052 Uiso 0.82(4) 1 calc R U P C 1
C59A C 0.165(3) 0.629(4) 0.454(3) 0.053(3) Uani 0.18(4) 1 d D . P C 2
H59D H 0.141161 0.692505 0.423387 0.079 Uiso 0.18(4) 1 calc R U P C 2
H59E H 0.193707 0.591824 0.427202 0.079 Uiso 0.18(4) 1 calc R U P C 2
H59F H 0.209104 0.612834 0.492755 0.079 Uiso 0.18(4) 1 calc R U P C 2
C60A C 0.009(3) 0.642(3) 0.430(2) 0.035(2) Uani 0.18(4) 1 d D . P C 2
H60D H -0.021160 0.708100 0.406769 0.052 Uiso 0.18(4) 1 calc R U P C 2
H60E H -0.034105 0.621847 0.452791 0.052 Uiso 0.18(4) 1 calc R U P C 2
H60F H 0.033126 0.616616 0.394872 0.052 Uiso 0.18(4) 1 calc R U P C 2
C61 C 0.1539(3) 0.3598(3) 0.7272(2) 0.0406(10) Uani 1 1 d D . . . .
H61 H 0.107208 0.414690 0.733365 0.049 Uiso 0.503(7) 1 calc R U P D 1
H61A H 0.147195 0.406541 0.744662 0.049 Uiso 0.497(7) 1 calc R U P D 2
C62 C 0.2368(6) 0.3330(7) 0.7707(4) 0.0520(18) Uani 0.503(7) 1 d D . P D 1
H62A H 0.226617 0.319697 0.819893 0.078 Uiso 0.503(7) 1 calc R U P D 1
H62B H 0.252988 0.382086 0.753995 0.078 Uiso 0.503(7) 1 calc R U P D 1
H62C H 0.286274 0.279176 0.767086 0.078 Uiso 0.503(7) 1 calc R U P D 1
C63 C 0.1164(7) 0.2917(7) 0.7543(7) 0.047(2) Uani 0.503(7) 1 d D . P D 1
H63A H 0.103872 0.283330 0.802648 0.071 Uiso 0.503(7) 1 calc R U P D 1
H63B H 0.161126 0.233882 0.753617 0.071 Uiso 0.503(7) 1 calc R U P D 1
H63C H 0.060202 0.314405 0.723921 0.071 Uiso 0.503(7) 1 calc R U P D 1
C62A C 0.2489(6) 0.2674(7) 0.7652(5) 0.0520(18) Uani 0.497(7) 1 d D . P D 2
H62D H 0.254745 0.250622 0.816220 0.078 Uiso 0.497(7) 1 calc R U P D 2
H62E H 0.300023 0.277344 0.746941 0.078 Uiso 0.497(7) 1 calc R U P D 2
H62F H 0.248679 0.218756 0.755028 0.078 Uiso 0.497(7) 1 calc R U P D 2
C63A C 0.0796(7) 0.3346(8) 0.7456(7) 0.047(2) Uani 0.497(7) 1 d D . P D 2
H63D H 0.082143 0.309740 0.796912 0.071 Uiso 0.497(7) 1 calc R U P D 2
H63E H 0.086804 0.289406 0.727559 0.071 Uiso 0.497(7) 1 calc R U P D 2
H63F H 0.020917 0.388164 0.724317 0.071 Uiso 0.497(7) 1 calc R U P D 2
C64 C 0.3312(2) 0.5840(2) 0.67154(18) 0.0225(7) Uani 1 1 d . . . . .
C65 C 0.4035(2) 0.5854(2) 0.67051(18) 0.0220(7) Uani 1 1 d . . . . .
C66 C 0.4898(2) 0.5842(2) 0.67125(18) 0.0218(7) Uani 1 1 d . . . . .
C67 C 0.5282(3) 0.6013(3) 0.6096(2) 0.0366(9) Uani 1 1 d . . . . .
H67 H 0.497674 0.612381 0.566852 0.044 Uiso 1 1 calc R U . . .
C68 C 0.6108(3) 0.6024(3) 0.6099(2) 0.0361(9) Uani 1 1 d . . . . .
H68 H 0.636370 0.614791 0.567574 0.043 Uiso 1 1 calc R U . . .
C69 C 0.6553(2) 0.5855(2) 0.67220(18) 0.0223(7) Uani 1 1 d . . . . .
C70 C 0.6189(2) 0.5676(3) 0.7335(2) 0.0320(9) Uani 1 1 d . . . . .
H70 H 0.650235 0.555616 0.776214 0.038 Uiso 1 1 calc R U . . .
C71 C 0.5366(2) 0.5669(3) 0.7331(2) 0.0330(9) Uani 1 1 d . . . . .
H71 H 0.511708 0.554372 0.775792 0.040 Uiso 1 1 calc R U . . .
C72 C 0.7452(2) 0.5860(2) 0.67290(18) 0.0271(8) Uani 1 1 d D . . . .
F4 F 0.7483(8) 0.6479(6) 0.6121(3) 0.0259(12) Uani 0.79(3) 1 d D . P E 1
F5 F 0.8169(5) 0.5074(4) 0.6796(5) 0.0332(13) Uani 0.79(3) 1 d D . P E 1
F6 F 0.7606(5) 0.6090(8) 0.7242(4) 0.0362(17) Uani 0.79(3) 1 d D . P E 1
F4A F 0.758(3) 0.649(2) 0.6213(13) 0.0259(12) Uani 0.21(3) 1 d D . P E 2
F5A F 0.807(2) 0.5064(16) 0.669(2) 0.0332(13) Uani 0.21(3) 1 d D . P E 2
F6A F 0.7792(15) 0.572(2) 0.7373(8) 0.0362(17) Uani 0.21(3) 1 d D . P E 2
Au3 Au 0.11325(2) 0.76040(2) 0.99306(2) 0.01889(4) Uani 1 1 d . . . . .
N5 N 0.26348(19) 0.7923(2) 1.03317(16) 0.0249(6) Uani 1 1 d . . . . .
N6 N 0.31127(19) 0.7033(2) 0.97934(16) 0.0262(7) Uani 1 1 d . . . . .
C73 C 0.2350(2) 0.7557(2) 0.99897(19) 0.0237(7) Uani 1 1 d . . . . .
C74 C 0.3861(2) 0.7053(3) 1.0024(2) 0.0331(9) Uani 1 1 d . . . . .
H74 H 0.446870 0.673666 0.995431 0.040 Uiso 1 1 calc R U . . .
C75 C 0.3562(2) 0.7609(3) 1.0368(2) 0.0322(9) Uani 1 1 d . . . . .
H75 H 0.391855 0.775634 1.059201 0.039 Uiso 1 1 calc R U . . .
C76 C 0.2072(2) 0.8534(2) 1.06492(18) 0.0209(7) Uani 1 1 d . . . . .
C77 C 0.2032(2) 0.8172(2) 1.13684(18) 0.0230(7) Uani 1 1 d . . . . .
C78 C 0.1545(2) 0.8773(2) 1.16774(18) 0.0254(8) Uani 1 1 d . . . . .
H78 H 0.150757 0.855032 1.216712 0.031 Uiso 1 1 calc R U . . .
C79 C 0.1113(2) 0.9691(2) 1.12826(19) 0.0281(8) Uani 1 1 d . . . . .
H79 H 0.079780 1.009246 1.150569 0.034 Uiso 1 1 calc R U . . .
C80 C 0.1136(2) 1.0028(2) 1.05671(19) 0.0267(8) Uani 1 1 d . . . . .
H80 H 0.081833 1.065975 1.030066 0.032 Uiso 1 1 calc R U . . .
C81 C 0.1618(2) 0.9461(2) 1.02293(18) 0.0240(7) Uani 1 1 d . . . . .
C82 C 0.2456(3) 0.7163(2) 1.1809(2) 0.0313(8) Uani 1 1 d D . . . .
H82 H 0.276922 0.683242 1.150328 0.038 Uiso 0.30(8) 1 calc R U P F 1
H82A H 0.286727 0.685313 1.152220 0.038 Uiso 0.70(8) 1 calc R U P F 2
C83 C 0.169(3) 0.693(5) 1.208(3) 0.046(4) Uani 0.30(8) 1 d D . P F 1
H83A H 0.193651 0.627987 1.231670 0.069 Uiso 0.30(8) 1 calc R U P F 1
H83B H 0.122940 0.716458 1.168045 0.069 Uiso 0.30(8) 1 calc R U P F 1
H83C H 0.141523 0.721309 1.241124 0.069 Uiso 0.30(8) 1 calc R U P F 1
C84 C 0.315(3) 0.693(4) 1.240(2) 0.036(3) Uani 0.30(8) 1 d D . P F 1
H84A H 0.354928 0.627989 1.260500 0.054 Uiso 0.30(8) 1 calc R U P F 1
H84B H 0.284160 0.712835 1.276049 0.054 Uiso 0.30(8) 1 calc R U P F 1
H84C H 0.352048 0.723977 1.220208 0.054 Uiso 0.30(8) 1 calc R U P F 1
C83A C 0.1714(13) 0.6862(19) 1.1943(14) 0.046(4) Uani 0.70(8) 1 d D . P F 2
H83D H 0.199513 0.620619 1.219375 0.069 Uiso 0.70(8) 1 calc R U P F 2
H83E H 0.137365 0.704057 1.149125 0.069 Uiso 0.70(8) 1 calc R U P F 2
H83F H 0.130168 0.714783 1.222829 0.069 Uiso 0.70(8) 1 calc R U P F 2
C84A C 0.3028(16) 0.6860(17) 1.2502(10) 0.036(3) Uani 0.70(8) 1 d D . P F 2
H84D H 0.329694 0.620421 1.274809 0.054 Uiso 0.70(8) 1 calc R U P F 2
H84E H 0.264312 0.714624 1.279873 0.054 Uiso 0.70(8) 1 calc R U P F 2
H84F H 0.351160 0.703575 1.240177 0.054 Uiso 0.70(8) 1 calc R U P F 2
C85 C 0.1647(3) 0.9837(3) 0.94411(19) 0.0313(8) Uani 1 1 d . . . . .
H85 H 0.165095 0.940492 0.924933 0.038 Uiso 1 1 calc R U . . .
C86 C 0.0814(3) 1.0758(3) 0.9049(2) 0.0402(10) Uani 1 1 d . . . . .
H86A H 0.025931 1.071320 0.917609 0.060 Uiso 1 1 calc R U . . .
H86B H 0.081186 1.093277 0.853932 0.060 Uiso 1 1 calc R U . . .
H86C H 0.084173 1.121153 0.918225 0.060 Uiso 1 1 calc R U . . .
C87 C 0.2509(3) 0.9934(3) 0.9292(2) 0.0433(11) Uani 1 1 d . . . . .
H87A H 0.251089 1.017962 0.878180 0.065 Uiso 1 1 calc R U . . .
H87B H 0.304106 0.934312 0.951041 0.065 Uiso 1 1 calc R U . . .
H87C H 0.252712 1.034275 0.948838 0.065 Uiso 1 1 calc R U . . .
C88 C 0.3140(2) 0.6546(2) 0.93681(19) 0.0237(7) Uani 1 1 d . . . . .
C89 C 0.3231(2) 0.5680(2) 0.97060(19) 0.0261(8) Uani 1 1 d . . . . .
C90 C 0.3278(3) 0.5221(3) 0.9284(2) 0.0327(9) Uani 1 1 d . . . . .
H90 H 0.333828 0.463065 0.949549 0.039 Uiso 1 1 calc R U . . .
C91 C 0.3238(3) 0.5611(3) 0.8561(2) 0.0345(9) Uani 1 1 d . . . . .
H91 H 0.327531 0.528559 0.828238 0.041 Uiso 1 1 calc R U . . .
C92 C 0.3143(3) 0.6476(3) 0.8241(2) 0.0319(9) Uani 1 1 d . . . . .
H92 H 0.311443 0.673850 0.774433 0.038 Uiso 1 1 calc R U . . .
C93 C 0.3089(2) 0.6962(2) 0.8636(2) 0.0274(8) Uani 1 1 d . . . . .
C94 C 0.3280(3) 0.5223(3) 1.05024(19) 0.0304(8) Uani 1 1 d . . . . .
H94 H 0.323182 0.565185 1.071510 0.036 Uiso 1 1 calc R U . . .
C95 C 0.2492(3) 0.5005(3) 1.0679(2) 0.0376(9) Uani 1 1 d . . . . .
H95A H 0.251810 0.474342 1.119159 0.056 Uiso 1 1 calc R U . . .
H95B H 0.253420 0.457400 1.048454 0.056 Uiso 1 1 calc R U . . .
H95C H 0.191720 0.555867 1.047337 0.056 Uiso 1 1 calc R U . . .
C96 C 0.4195(3) 0.4376(3) 1.0814(2) 0.0426(11) Uani 1 1 d . . . . .
H96A H 0.423724 0.411477 1.132845 0.064 Uiso 1 1 calc R U . . .
H96B H 0.468677 0.453547 1.068717 0.064 Uiso 1 1 calc R U . . .
H96C H 0.424719 0.393653 1.062618 0.064 Uiso 1 1 calc R U . . .
C97 C 0.2955(3) 0.7919(3) 0.8273(2) 0.0379(10) Uani 1 1 d D . . . .
H97 H 0.304787 0.809274 0.865774 0.045 Uiso 0.56(2) 1 calc R U P G 1
H97A H 0.279440 0.822250 0.861122 0.045 Uiso 0.44(2) 1 calc R U P G 2
C98 C 0.1978(7) 0.8556(9) 0.7930(10) 0.066(4) Uani 0.56(2) 1 d D U P G 1
H98A H 0.188307 0.917702 0.773553 0.099 Uiso 0.56(2) 1 calc R U P G 1
H98B H 0.157282 0.848981 0.828177 0.099 Uiso 0.56(2) 1 calc R U P G 1
H98C H 0.184568 0.841100 0.754916 0.099 Uiso 0.56(2) 1 calc R U P G 1
C99 C 0.3660(12) 0.800(3) 0.7797(10) 0.042(4) Uani 0.56(2) 1 d D . P G 1
H99A H 0.355648 0.861966 0.759495 0.064 Uiso 0.56(2) 1 calc R U P G 1
H99B H 0.361265 0.781274 0.741648 0.064 Uiso 0.56(2) 1 calc R U P G 1
H99C H 0.426696 0.760186 0.807206 0.064 Uiso 0.56(2) 1 calc R U P G 1
C98A C 0.2181(11) 0.8460(12) 0.7620(10) 0.066(4) Uani 0.44(2) 1 d D . P G 2
H98D H 0.210997 0.907046 0.737637 0.099 Uiso 0.44(2) 1 calc R U P G 2
H98E H 0.160914 0.849245 0.778351 0.099 Uiso 0.44(2) 1 calc R U P G 2
H98F H 0.234242 0.815326 0.729571 0.099 Uiso 0.44(2) 1 calc R U P G 2
C99A C 0.3809(15) 0.793(3) 0.7965(13) 0.042(4) Uani 0.44(2) 1 d D . P G 2
H99D H 0.369159 0.855573 0.770774 0.064 Uiso 0.44(2) 1 calc R U P G 2
H99E H 0.396646 0.762083 0.764332 0.064 Uiso 0.44(2) 1 calc R U P G 2
H99F H 0.431272 0.762472 0.834897 0.064 Uiso 0.44(2) 1 calc R U P G 2
C100 C -0.0033(2) 0.7570(2) 0.99421(18) 0.0229(7) Uani 1 1 d . . . . .
C101 C -0.0758(2) 0.7560(2) 0.99492(17) 0.0210(7) Uani 1 1 d . . . . .
C102 C -0.1630(2) 0.7593(2) 0.99326(17) 0.0188(7) Uani 1 1 d . . . . .
C103 C -0.1903(2) 0.7321(2) 0.94816(19) 0.0271(8) Uani 1 1 d . . . . .
H103 H -0.149701 0.709202 0.918587 0.033 Uiso 1 1 calc R U . . .
C104 C -0.2753(2) 0.7372(3) 0.94504(18) 0.0276(8) Uani 1 1 d . . . . .
H104 H -0.292810 0.718449 0.913520 0.033 Uiso 1 1 calc R U . . .
C105 C -0.3345(2) 0.7700(2) 0.98812(17) 0.0195(7) Uani 1 1 d . . . . .
C106 C -0.3089(2) 0.7973(2) 1.03387(18) 0.0266(8) Uani 1 1 d . . . . .
H106 H -0.349927 0.820150 1.063261 0.032 Uiso 1 1 calc R U . . .
C107 C -0.2239(2) 0.7914(2) 1.03684(18) 0.0254(8) Uani 1 1 d . . . . .
H107 H -0.206389 0.809405 1.068986 0.030 Uiso 1 1 calc R U . . .
C108 C -0.4263(2) 0.7757(2) 0.98578(18) 0.0258(8) Uani 1 1 d . . . . .
F7 F -0.49132(13) 0.85043(14) 0.99164(11) 0.0322(5) Uani 1 1 d . . . . .
F8 F -0.43011(14) 0.70595(14) 1.03960(11) 0.0310(5) Uani 1 1 d . . . . .
F9 F -0.45355(15) 0.77432(18) 0.92666(11) 0.0403(6) Uani 1 1 d . . . . .


_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 C28 1.975(3) . ?
Au1 C1 2.004(3) . ?
N1 C1 1.359(4) . ?
N1 C3 1.378(4) . ?
N1 C4 1.447(4) . ?
N2 C1 1.354(4) . ?
N2 C2 1.380(4) . ?
N2 C16 1.449(4) . ?
C2 C3 1.349(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.522(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.517(5) . ?
C10 C12 1.524(5) . ?
C10 C11 1.532(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.525(5) . ?
C13 C14 1.536(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(4) . ?
C16 C21 1.397(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.527(4) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(5) . ?
C22 C23 1.526(5) . ?
C22 C24 1.535(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(5) . ?
C25 C27 1.531(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.212(5) . ?
C29 C30 1.432(5) . ?
C30 C35 1.380(5) . ?
C30 C31A 1.384(16) . ?
C30 C35A 1.393(17) . ?
C30 C31 1.395(6) . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(6) . ?
C33 C36 1.487(5) . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 F1 1.336(5) . ?
C36 F3 1.344(5) . ?
C36 F2 1.355(5) . ?
C31A C32A 1.378(17) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.379(17) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.384(17) . ?
C33A C36A 1.487(19) . ?
C34A C35A 1.380(17) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A F1A 1.337(15) . ?
C36A F3A 1.342(15) . ?
C36A F2A 1.343(15) . ?
Au2 C64 1.975(3) . ?
Au2 C37 2.008(3) . ?
N3 C37 1.359(4) . ?
N3 C39 1.379(4) . ?
N3 C40 1.444(4) . ?
N4 C37 1.356(4) . ?
N4 C38 1.383(4) . ?
N4 C52 1.446(4) . ?
C38 C39 1.351(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.392(5) . ?
C40 C45 1.402(5) . ?
C41 C42 1.391(5) . ?
C41 C46 1.521(5) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(5) . ?
C44 H44 0.9500 . ?
C45 C49 1.525(5) . ?
C46 C48 1.529(5) . ?
C46 C47 1.534(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.531(6) . ?
C49 C51 1.537(6) . ?
C49 C51A 1.545(16) . ?
C49 C50A 1.560(16) . ?
C49 H49 1.0000 . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 C53 1.386(5) . ?
C52 C57 1.399(5) . ?
C53 C54 1.395(5) . ?
C53 C58 1.520(5) . ?
C54 C55 1.377(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(5) . ?
C56 H56 0.9500 . ?
C57 C61 1.512(5) . ?
C58 C60A 1.515(15) . ?
C58 C59A 1.525(16) . ?
C58 C60 1.530(6) . ?
C58 C59 1.533(7) . ?
C58 H58 1.0000 . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 C62 1.466(8) . ?
C61 C63A 1.492(10) . ?
C61 C63 1.540(10) . ?
C61 C62A 1.637(9) . ?
C61 H61 1.0000 . ?
C61 H61A 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64 C65 1.216(5) . ?
C65 C66 1.432(5) . ?
C66 C71 1.387(5) . ?
C66 C67 1.392(5) . ?
C67 C68 1.387(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(5) . ?
C69 C72 1.507(5) . ?
C70 C71 1.380(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 F4A 1.329(14) . ?
C72 F5 1.347(6) . ?
C72 F6 1.349(5) . ?
C72 F4 1.351(5) . ?
C72 F6A 1.361(12) . ?
C72 F5A 1.369(14) . ?
Au3 C100 1.974(4) . ?
Au3 C73 2.003(3) . ?
N5 C73 1.356(4) . ?
N5 C75 1.382(4) . ?
N5 C76 1.445(4) . ?
N6 C73 1.356(4) . ?
N6 C74 1.379(4) . ?
N6 C88 1.448(4) . ?
C74 C75 1.351(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.395(5) . ?
C76 C81 1.404(5) . ?
C77 C78 1.389(5) . ?
C77 C82 1.524(5) . ?
C78 C79 1.382(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.390(5) . ?
C80 H80 0.9500 . ?
C81 C85 1.521(5) . ?
C82 C84 1.529(14) . ?
C82 C84A 1.531(8) . ?
C82 C83 1.532(15) . ?
C82 C83A 1.538(8) . ?
C82 H82 1.0000 . ?
C82 H82A 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85 C87 1.530(5) . ?
C85 C86 1.543(6) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.396(5) . ?
C88 C93 1.402(5) . ?
C89 C90 1.392(5) . ?
C89 C94 1.528(5) . ?
C90 C91 1.383(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.382(5) . ?
C92 H92 0.9500 . ?
C93 C97 1.520(5) . ?
C94 C95 1.528(5) . ?
C94 C96 1.533(5) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.517(9) . ?
C97 C99 1.519(11) . ?
C97 C99A 1.539(12) . ?
C97 C98A 1.579(12) . ?
C97 H97 1.0000 . ?
C97 H97A 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 C101 1.217(5) . ?
C101 C102 1.431(5) . ?
C102 C103 1.384(5) . ?
C102 C107 1.399(5) . ?
C103 C104 1.382(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.380(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.380(5) . ?
C105 C108 1.492(5) . ?
C106 C107 1.377(5) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 F9 1.338(4) . ?
C108 F7 1.347(4) . ?
C108 F8 1.359(4) . ?

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
C28 Au1 C1 178.27(14) . . ?
C1 N1 C3 110.8(3) . . ?
C1 N1 C4 125.4(3) . . ?
C3 N1 C4 123.5(3) . . ?
C1 N2 C2 111.4(3) . . ?
C1 N2 C16 126.1(3) . . ?
C2 N2 C16 122.4(3) . . ?
N2 C1 N1 104.4(3) . . ?
N2 C1 Au1 128.3(2) . . ?
N1 C1 Au1 127.1(2) . . ?
C3 C2 N2 106.3(3) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N1 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C5 C4 C9 123.5(3) . . ?
C5 C4 N1 118.4(3) . . ?
C9 C4 N1 118.0(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C10 119.6(3) . . ?
C4 C5 C10 123.4(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 120.0(3) . . ?
C4 C9 C13 123.2(3) . . ?
C5 C10 C12 111.3(3) . . ?
C5 C10 C11 111.4(3) . . ?
C12 C10 C11 110.1(3) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 110.6(3) . . ?
C9 C13 C14 110.7(3) . . ?
C15 C13 C14 110.3(3) . . ?
C9 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
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 . . ?
C17 C16 C21 123.3(3) . . ?
C17 C16 N2 118.3(3) . . ?
C21 C16 N2 118.3(3) . . ?
C18 C17 C16 117.1(3) . . ?
C18 C17 C22 120.3(3) . . ?
C16 C17 C22 122.6(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 117.1(3) . . ?
C20 C21 C25 120.5(3) . . ?
C16 C21 C25 122.4(3) . . ?
C23 C22 C17 112.1(3) . . ?
C23 C22 C24 109.7(3) . . ?
C17 C22 C24 110.6(3) . . ?
C23 C22 H22 108.1 . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.4(3) . . ?
C21 C25 C27 111.4(3) . . ?
C26 C25 C27 110.5(3) . . ?
C21 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Au1 178.1(3) . . ?
C28 C29 C30 177.7(4) . . ?
C31A C30 C35A 114(3) . . ?
C35 C30 C31 118.6(5) . . ?
C35 C30 C29 121.5(4) . . ?
C31A C30 C29 128(2) . . ?
C35A C30 C29 118(3) . . ?
C31 C30 C29 119.8(4) . . ?
C32 C31 C30 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 C36 121.8(6) . . ?
C34 C33 C36 118.2(6) . . ?
C35 C34 C33 119.3(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 121.5(8) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
F1 C36 F3 106.9(4) . . ?
F1 C36 F2 106.4(4) . . ?
F3 C36 F2 104.0(4) . . ?
F1 C36 C33 112.8(5) . . ?
F3 C36 C33 113.4(5) . . ?
F2 C36 C33 112.7(6) . . ?
C32A C31A C30 128(5) . . ?
C32A C31A H31A 115.8 . . ?
C30 C31A H31A 115.8 . . ?
C31A C32A C33A 117(5) . . ?
C31A C32A H32A 121.5 . . ?
C33A C32A H32A 121.5 . . ?
C32A C33A C34A 113(5) . . ?
C32A C33A C36A 112(4) . . ?
C34A C33A C36A 134(5) . . ?
C35A C34A C33A 128(6) . . ?
C35A C34A H34A 116.0 . . ?
C33A C34A H34A 116.0 . . ?
C34A C35A C30 117(5) . . ?
C34A C35A H35A 121.6 . . ?
C30 C35A H35A 121.6 . . ?
F1A C36A F3A 108(2) . . ?
F1A C36A F2A 107(2) . . ?
F3A C36A F2A 108(2) . . ?
F1A C36A C33A 115(3) . . ?
F3A C36A C33A 110(4) . . ?
F2A C36A C33A 110(4) . . ?
C64 Au2 C37 175.42(14) . . ?
C37 N3 C39 111.2(3) . . ?
C37 N3 C40 124.1(3) . . ?
C39 N3 C40 124.5(3) . . ?
C37 N4 C38 111.1(3) . . ?
C37 N4 C52 125.9(3) . . ?
C38 N4 C52 122.9(3) . . ?
N4 C37 N3 104.3(3) . . ?
N4 C37 Au2 129.5(2) . . ?
N3 C37 Au2 125.6(2) . . ?
C39 C38 N4 106.7(3) . . ?
C39 C38 H38 126.7 . . ?
N4 C38 H38 126.7 . . ?
C38 C39 N3 106.7(3) . . ?
C38 C39 H39 126.7 . . ?
N3 C39 H39 126.7 . . ?
C41 C40 C45 123.2(3) . . ?
C41 C40 N3 118.5(3) . . ?
C45 C40 N3 118.3(3) . . ?
C42 C41 C40 116.9(3) . . ?
C42 C41 C46 119.8(3) . . ?
C40 C41 C46 123.2(3) . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 117.6(3) . . ?
C44 C45 C49 120.8(3) . . ?
C40 C45 C49 121.6(3) . . ?
C41 C46 C48 110.3(3) . . ?
C41 C46 C47 111.1(3) . . ?
C48 C46 C47 111.4(3) . . ?
C41 C46 H46 108.0 . . ?
C48 C46 H46 108.0 . . ?
C47 C46 H46 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C50 110.1(4) . . ?
C45 C49 C51 112.4(5) . . ?
C50 C49 C51 111.0(5) . . ?
C45 C49 C51A 109(4) . . ?
C45 C49 C50A 102.3(18) . . ?
C51A C49 C50A 107(2) . . ?
C45 C49 H49 107.7 . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C45 C49 H49A 112.4 . . ?
C51A C49 H49A 112.4 . . ?
C50A C49 H49A 112.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C53 C52 C57 123.0(3) . . ?
C53 C52 N4 118.2(3) . . ?
C57 C52 N4 118.8(3) . . ?
C52 C53 C54 117.3(3) . . ?
C52 C53 C58 122.7(3) . . ?
C54 C53 C58 119.9(3) . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 121.0(3) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C52 117.4(3) . . ?
C56 C57 C61 120.3(3) . . ?
C52 C57 C61 122.3(3) . . ?
C60A C58 C53 111.9(17) . . ?
C60A C58 C59A 114.0(19) . . ?
C53 C58 C59A 108(2) . . ?
C53 C58 C60 112.5(4) . . ?
C53 C58 C59 109.1(5) . . ?
C60 C58 C59 112.0(4) . . ?
C53 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C60A C58 H58A 107.4 . . ?
C53 C58 H58A 107.4 . . ?
C59A C58 H58A 107.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59A H59D 109.5 . . ?
C58 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C58 C60A H60D 109.5 . . ?
C58 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C58 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C62 C61 C57 113.6(5) . . ?
C63A C61 C57 112.4(6) . . ?
C62 C61 C63 113.6(6) . . ?
C57 C61 C63 114.1(6) . . ?
C63A C61 C62A 106.4(6) . . ?
C57 C61 C62A 105.9(4) . . ?
C62 C61 H61 104.7 . . ?
C57 C61 H61 104.7 . . ?
C63 C61 H61 104.7 . . ?
C63A C61 H61A 110.7 . . ?
C57 C61 H61A 110.7 . . ?
C62A C61 H61A 110.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C65 C64 Au2 178.2(3) . . ?
C64 C65 C66 178.1(4) . . ?
C71 C66 C67 118.4(3) . . ?
C71 C66 C65 121.0(3) . . ?
C67 C66 C65 120.6(3) . . ?
C68 C67 C66 120.7(4) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 119.5(3) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C68 120.6(3) . . ?
C70 C69 C72 119.7(3) . . ?
C68 C69 C72 119.7(3) . . ?
C69 C70 C71 119.9(3) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C66 120.9(3) . . ?
C70 C71 H71 119.5 . . ?
C66 C71 H71 119.5 . . ?
F5 C72 F6 108.0(4) . . ?
F5 C72 F4 105.4(5) . . ?
F6 C72 F4 105.3(4) . . ?
F4A C72 F6A 111.9(15) . . ?
F4A C72 F5A 105.3(19) . . ?
F6A C72 F5A 98.7(15) . . ?
F4A C72 C69 120.0(19) . . ?
F5 C72 C69 114.2(5) . . ?
F6 C72 C69 112.3(3) . . ?
F4 C72 C69 111.1(5) . . ?
F6A C72 C69 112.9(9) . . ?
F5A C72 C69 105.1(18) . . ?
C100 Au3 C73 175.60(14) . . ?
C73 N5 C75 111.2(3) . . ?
C73 N5 C76 125.9(3) . . ?
C75 N5 C76 122.9(3) . . ?
C73 N6 C74 111.3(3) . . ?
C73 N6 C88 124.8(3) . . ?
C74 N6 C88 123.9(3) . . ?
N6 C73 N5 104.3(3) . . ?
N6 C73 Au3 127.1(2) . . ?
N5 C73 Au3 127.9(2) . . ?
C75 C74 N6 106.6(3) . . ?
C75 C74 H74 126.7 . . ?
N6 C74 H74 126.7 . . ?
C74 C75 N5 106.6(3) . . ?
C74 C75 H75 126.7 . . ?
N5 C75 H75 126.7 . . ?
C77 C76 C81 123.1(3) . . ?
C77 C76 N5 117.9(3) . . ?
C81 C76 N5 118.9(3) . . ?
C78 C77 C76 117.3(3) . . ?
C78 C77 C82 119.7(3) . . ?
C76 C77 C82 122.9(3) . . ?
C79 C78 C77 121.0(3) . . ?
C79 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C80 C81 121.1(3) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C76 116.9(3) . . ?
C80 C81 C85 120.9(3) . . ?
C76 C81 C85 122.2(3) . . ?
C77 C82 C84 108(2) . . ?
C77 C82 C84A 113.9(10) . . ?
C77 C82 C83 108(3) . . ?
C84 C82 C83 113.6(19) . . ?
C77 C82 C83A 109.8(10) . . ?
C84A C82 C83A 110.9(7) . . ?
C77 C82 H82 109.1 . . ?
C84 C82 H82 109.1 . . ?
C83 C82 H82 109.1 . . ?
C77 C82 H82A 107.3 . . ?
C84A C82 H82A 107.3 . . ?
C83A C82 H82A 107.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83A H83D 109.5 . . ?
C82 C83A H83E 109.5 . . ?
H83D C83A H83E 109.5 . . ?
C82 C83A H83F 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82 C84A H84D 109.5 . . ?
C82 C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C82 C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C81 C85 C87 111.0(3) . . ?
C81 C85 C86 112.1(3) . . ?
C87 C85 C86 109.1(3) . . ?
C81 C85 H85 108.2 . . ?
C87 C85 H85 108.2 . . ?
C86 C85 H85 108.2 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 123.0(3) . . ?
C89 C88 N6 118.6(3) . . ?
C93 C88 N6 118.4(3) . . ?
C90 C89 C88 117.1(3) . . ?
C90 C89 C94 119.5(3) . . ?
C88 C89 C94 123.4(3) . . ?
C91 C90 C89 121.2(4) . . ?
C91 C90 H90 119.4 . . ?
C89 C90 H90 119.4 . . ?
C90 C91 C92 120.2(4) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C93 C92 C91 120.9(4) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C88 117.6(3) . . ?
C92 C93 C97 120.0(4) . . ?
C88 C93 C97 122.4(3) . . ?
C95 C94 C89 110.8(3) . . ?
C95 C94 C96 111.4(3) . . ?
C89 C94 C96 110.2(3) . . ?
C95 C94 H94 108.1 . . ?
C89 C94 H94 108.1 . . ?
C96 C94 H94 108.1 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C99 115.1(10) . . ?
C98 C97 C93 110.0(6) . . ?
C99 C97 C93 113.1(15) . . ?
C93 C97 C99A 111(2) . . ?
C93 C97 C98A 109.5(8) . . ?
C99A C97 C98A 105.4(12) . . ?
C98 C97 H97 105.9 . . ?
C99 C97 H97 105.9 . . ?
C93 C97 H97 105.9 . . ?
C93 C97 H97A 110.3 . . ?
C99A C97 H97A 110.3 . . ?
C98A C97 H97A 110.3 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C101 C100 Au3 179.1(3) . . ?
C100 C101 C102 177.3(4) . . ?
C103 C102 C107 117.8(3) . . ?
C103 C102 C101 121.5(3) . . ?
C107 C102 C101 120.8(3) . . ?
C104 C103 C102 121.7(3) . . ?
C104 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
C105 C104 C103 119.4(3) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C104 C105 C106 120.2(3) . . ?
C104 C105 C108 120.2(3) . . ?
C106 C105 C108 119.6(3) . . ?
C107 C106 C105 119.9(3) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C102 121.0(3) . . ?
C106 C107 H107 119.5 . . ?
C102 C107 H107 119.5 . . ?
F9 C108 F7 106.6(3) . . ?
F9 C108 F8 105.8(3) . . ?
F7 C108 F8 105.2(3) . . ?
F9 C108 C105 113.5(3) . . ?
F7 C108 C105 113.0(3) . . ?
F8 C108 C105 112.1(3) . . ?

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
C2 N2 C1 N1 -0.8(4) . . . . ?
C16 N2 C1 N1 -175.9(3) . . . . ?
C2 N2 C1 Au1 174.1(3) . . . . ?
C16 N2 C1 Au1 -1.0(5) . . . . ?
C3 N1 C1 N2 0.5(4) . . . . ?
C4 N1 C1 N2 174.5(3) . . . . ?
C3 N1 C1 Au1 -174.4(3) . . . . ?
C4 N1 C1 Au1 -0.5(5) . . . . ?
C1 N2 C2 C3 0.7(4) . . . . ?
C16 N2 C2 C3 176.0(3) . . . . ?
N2 C2 C3 N1 -0.3(4) . . . . ?
C1 N1 C3 C2 -0.1(4) . . . . ?
C4 N1 C3 C2 -174.2(3) . . . . ?
C1 N1 C4 C5 103.1(4) . . . . ?
C3 N1 C4 C5 -83.7(4) . . . . ?
C1 N1 C4 C9 -79.2(4) . . . . ?
C3 N1 C4 C9 94.0(4) . . . . ?
C9 C4 C5 C6 -0.9(5) . . . . ?
N1 C4 C5 C6 176.6(3) . . . . ?
C9 C4 C5 C10 179.0(3) . . . . ?
N1 C4 C5 C10 -3.5(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C10 C5 C6 C7 -179.7(3) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.3(5) . . . . ?
C7 C8 C9 C13 -179.3(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
N1 C4 C9 C8 -176.6(3) . . . . ?
C5 C4 C9 C13 179.9(3) . . . . ?
N1 C4 C9 C13 2.4(5) . . . . ?
C6 C5 C10 C12 -77.9(5) . . . . ?
C4 C5 C10 C12 102.2(4) . . . . ?
C6 C5 C10 C11 45.4(5) . . . . ?
C4 C5 C10 C11 -134.5(4) . . . . ?
C8 C9 C13 C15 62.9(5) . . . . ?
C4 C9 C13 C15 -116.0(4) . . . . ?
C8 C9 C13 C14 -59.7(4) . . . . ?
C4 C9 C13 C14 121.4(4) . . . . ?
C1 N2 C16 C17 -95.6(4) . . . . ?
C2 N2 C16 C17 89.7(4) . . . . ?
C1 N2 C16 C21 88.1(4) . . . . ?
C2 N2 C16 C21 -86.6(4) . . . . ?
C21 C16 C17 C18 1.2(5) . . . . ?
N2 C16 C17 C18 -174.9(3) . . . . ?
C21 C16 C17 C22 179.9(3) . . . . ?
N2 C16 C17 C22 3.9(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C22 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
C19 C20 C21 C25 -179.3(3) . . . . ?
C17 C16 C21 C20 -0.8(5) . . . . ?
N2 C16 C21 C20 175.2(3) . . . . ?
C17 C16 C21 C25 178.1(3) . . . . ?
N2 C16 C21 C25 -5.8(5) . . . . ?
C18 C17 C22 C23 -38.4(5) . . . . ?
C16 C17 C22 C23 142.9(3) . . . . ?
C18 C17 C22 C24 84.4(4) . . . . ?
C16 C17 C22 C24 -94.3(4) . . . . ?
C20 C21 C25 C26 70.3(4) . . . . ?
C16 C21 C25 C26 -108.6(4) . . . . ?
C20 C21 C25 C27 -52.8(5) . . . . ?
C16 C21 C25 C27 128.3(4) . . . . ?
C35 C30 C31 C32 -0.29(19) . . . . ?
C29 C30 C31 C32 179.6(3) . . . . ?
C30 C31 C32 C33 0.1(2) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C31 C32 C33 C36 179.5(5) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C36 C33 C34 C35 -179.1(5) . . . . ?
C33 C34 C35 C30 -0.7(5) . . . . ?
C31 C30 C35 C34 0.6(4) . . . . ?
C29 C30 C35 C34 -179.3(3) . . . . ?
C32 C33 C36 F1 5.4(7) . . . . ?
C34 C33 C36 F1 -174.9(4) . . . . ?
C32 C33 C36 F3 -116.2(5) . . . . ?
C34 C33 C36 F3 63.4(6) . . . . ?
C32 C33 C36 F2 125.9(5) . . . . ?
C34 C33 C36 F2 -54.4(7) . . . . ?
C35A C30 C31A C32A 0.0(2) . . . . ?
C29 C30 C31A C32A 179.8(4) . . . . ?
C30 C31A C32A C33A -10(3) . . . . ?
C31A C32A C33A C34A 19(5) . . . . ?
C31A C32A C33A C36A -175(3) . . . . ?
C32A C33A C34A C35A -21(6) . . . . ?
C36A C33A C34A C35A 176(4) . . . . ?
C33A C34A C35A C30 12(4) . . . . ?
C31A C30 C35A C34A -0.1(5) . . . . ?
C29 C30 C35A C34A -179.9(5) . . . . ?
C32A C33A C36A F1A 11(6) . . . . ?
C34A C33A C36A F1A 174(5) . . . . ?
C32A C33A C36A F3A -110(4) . . . . ?
C34A C33A C36A F3A 52(7) . . . . ?
C32A C33A C36A F2A 131(4) . . . . ?
C34A C33A C36A F2A -66(7) . . . . ?
C38 N4 C37 N3 1.5(4) . . . . ?
C52 N4 C37 N3 -175.3(3) . . . . ?
C38 N4 C37 Au2 -169.6(3) . . . . ?
C52 N4 C37 Au2 13.5(5) . . . . ?
C39 N3 C37 N4 -1.5(4) . . . . ?
C40 N3 C37 N4 173.7(3) . . . . ?
C39 N3 C37 Au2 170.2(3) . . . . ?
C40 N3 C37 Au2 -14.7(5) . . . . ?
C37 N4 C38 C39 -1.0(4) . . . . ?
C52 N4 C38 C39 175.9(3) . . . . ?
N4 C38 C39 N3 0.1(4) . . . . ?
C37 N3 C39 C38 0.9(5) . . . . ?
C40 N3 C39 C38 -174.2(3) . . . . ?
C37 N3 C40 C41 88.6(4) . . . . ?
C39 N3 C40 C41 -97.0(4) . . . . ?
C37 N3 C40 C45 -91.3(4) . . . . ?
C39 N3 C40 C45 83.2(4) . . . . ?
C45 C40 C41 C42 -1.8(5) . . . . ?
N3 C40 C41 C42 178.3(3) . . . . ?
C45 C40 C41 C46 179.0(3) . . . . ?
N3 C40 C41 C46 -0.8(5) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C46 C41 C42 C43 179.7(3) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C42 C43 C44 C45 -0.7(6) . . . . ?
C43 C44 C45 C40 -0.5(6) . . . . ?
C43 C44 C45 C49 177.0(4) . . . . ?
C41 C40 C45 C44 1.8(5) . . . . ?
N3 C40 C45 C44 -178.3(3) . . . . ?
C41 C40 C45 C49 -175.7(3) . . . . ?
N3 C40 C45 C49 4.1(5) . . . . ?
C42 C41 C46 C48 -67.2(5) . . . . ?
C40 C41 C46 C48 111.9(4) . . . . ?
C42 C41 C46 C47 56.7(4) . . . . ?
C40 C41 C46 C47 -124.1(4) . . . . ?
C44 C45 C49 C50 -70.3(6) . . . . ?
C40 C45 C49 C50 107.2(6) . . . . ?
C44 C45 C49 C51 54.0(6) . . . . ?
C40 C45 C49 C51 -128.5(5) . . . . ?
C44 C45 C49 C51A 71(3) . . . . ?
C40 C45 C49 C51A -112(3) . . . . ?
C44 C45 C49 C50A -43(3) . . . . ?
C40 C45 C49 C50A 135(3) . . . . ?
C37 N4 C52 C53 -98.1(4) . . . . ?
C38 N4 C52 C53 85.4(4) . . . . ?
C37 N4 C52 C57 84.1(4) . . . . ?
C38 N4 C52 C57 -92.4(4) . . . . ?
C57 C52 C53 C54 1.9(5) . . . . ?
N4 C52 C53 C54 -175.8(3) . . . . ?
C57 C52 C53 C58 -174.5(3) . . . . ?
N4 C52 C53 C58 7.9(5) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C58 C53 C54 C55 176.1(3) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C54 C55 C56 C57 1.6(6) . . . . ?
C55 C56 C57 C52 -0.2(6) . . . . ?
C55 C56 C57 C61 -179.6(4) . . . . ?
C53 C52 C57 C56 -1.6(5) . . . . ?
N4 C52 C57 C56 176.1(3) . . . . ?
C53 C52 C57 C61 177.8(3) . . . . ?
N4 C52 C57 C61 -4.5(5) . . . . ?
C52 C53 C58 C60A -114(2) . . . . ?
C54 C53 C58 C60A 70(2) . . . . ?
C52 C53 C58 C59A 119(3) . . . . ?
C54 C53 C58 C59A -57(3) . . . . ?
C52 C53 C58 C60 -134.4(8) . . . . ?
C54 C53 C58 C60 49.3(8) . . . . ?
C52 C53 C58 C59 100.7(8) . . . . ?
C54 C53 C58 C59 -75.6(8) . . . . ?
C56 C57 C61 C62 76.7(7) . . . . ?
C52 C57 C61 C62 -102.7(6) . . . . ?
C56 C57 C61 C63A -84.7(7) . . . . ?
C52 C57 C61 C63A 95.9(7) . . . . ?
C56 C57 C61 C63 -55.7(7) . . . . ?
C52 C57 C61 C63 124.9(6) . . . . ?
C56 C57 C61 C62A 31.0(6) . . . . ?
C52 C57 C61 C62A -148.4(5) . . . . ?
C71 C66 C67 C68 -1.0(6) . . . . ?
C65 C66 C67 C68 178.4(4) . . . . ?
C66 C67 C68 C69 0.6(6) . . . . ?
C67 C68 C69 C70 0.1(6) . . . . ?
C67 C68 C69 C72 179.6(4) . . . . ?
C68 C69 C70 C71 -0.4(6) . . . . ?
C72 C69 C70 C71 -179.9(4) . . . . ?
C69 C70 C71 C66 0.0(6) . . . . ?
C67 C66 C71 C70 0.7(6) . . . . ?
C65 C66 C71 C70 -178.7(4) . . . . ?
C70 C69 C72 F4A -138(2) . . . . ?
C68 C69 C72 F4A 42(2) . . . . ?
C70 C69 C72 F5 94.8(6) . . . . ?
C68 C69 C72 F5 -84.7(6) . . . . ?
C70 C69 C72 F6 -28.5(7) . . . . ?
C68 C69 C72 F6 152.0(6) . . . . ?
C70 C69 C72 F4 -146.2(6) . . . . ?
C68 C69 C72 F4 34.3(6) . . . . ?
C70 C69 C72 F6A -3.0(15) . . . . ?
C68 C69 C72 F6A 177.5(14) . . . . ?
C70 C69 C72 F5A 103.5(17) . . . . ?
C68 C69 C72 F5A -76.0(17) . . . . ?
C74 N6 C73 N5 1.6(4) . . . . ?
C88 N6 C73 N5 -175.7(3) . . . . ?
C74 N6 C73 Au3 -169.1(3) . . . . ?
C88 N6 C73 Au3 13.7(5) . . . . ?
C75 N5 C73 N6 -2.0(4) . . . . ?
C76 N5 C73 N6 -179.6(3) . . . . ?
C75 N5 C73 Au3 168.5(3) . . . . ?
C76 N5 C73 Au3 -9.0(5) . . . . ?
C73 N6 C74 C75 -0.6(5) . . . . ?
C88 N6 C74 C75 176.7(3) . . . . ?
N6 C74 C75 N5 -0.7(5) . . . . ?
C73 N5 C75 C74 1.7(5) . . . . ?
C76 N5 C75 C74 179.4(3) . . . . ?
C73 N5 C76 C77 95.8(4) . . . . ?
C75 N5 C76 C77 -81.5(4) . . . . ?
C73 N5 C76 C81 -86.4(4) . . . . ?
C75 N5 C76 C81 96.3(4) . . . . ?
C81 C76 C77 C78 -2.6(5) . . . . ?
N5 C76 C77 C78 175.1(3) . . . . ?
C81 C76 C77 C82 174.4(3) . . . . ?
N5 C76 C77 C82 -7.9(5) . . . . ?
C76 C77 C78 C79 0.5(5) . . . . ?
C82 C77 C78 C79 -176.6(3) . . . . ?
C77 C78 C79 C80 1.8(6) . . . . ?
C78 C79 C80 C81 -2.2(6) . . . . ?
C79 C80 C81 C76 0.2(5) . . . . ?
C79 C80 C81 C85 -179.5(3) . . . . ?
C77 C76 C81 C80 2.2(5) . . . . ?
N5 C76 C81 C80 -175.5(3) . . . . ?
C77 C76 C81 C85 -178.0(3) . . . . ?
N5 C76 C81 C85 4.3(5) . . . . ?
C78 C77 C82 C84 -62(2) . . . . ?
C76 C77 C82 C84 121(2) . . . . ?
C78 C77 C82 C84A -50.9(13) . . . . ?
C76 C77 C82 C84A 132.2(13) . . . . ?
C78 C77 C82 C83 61(2) . . . . ?
C76 C77 C82 C83 -116(2) . . . . ?
C78 C77 C82 C83A 74.2(14) . . . . ?
C76 C77 C82 C83A -102.7(14) . . . . ?
C80 C81 C85 C87 97.0(4) . . . . ?
C76 C81 C85 C87 -82.8(4) . . . . ?
C80 C81 C85 C86 -25.3(5) . . . . ?
C76 C81 C85 C86 154.9(3) . . . . ?
C73 N6 C88 C89 -87.9(4) . . . . ?
C74 N6 C88 C89 95.2(4) . . . . ?
C73 N6 C88 C93 93.1(4) . . . . ?
C74 N6 C88 C93 -83.8(5) . . . . ?
C93 C88 C89 C90 0.5(5) . . . . ?
N6 C88 C89 C90 -178.4(3) . . . . ?
C93 C88 C89 C94 -179.5(3) . . . . ?
N6 C88 C89 C94 1.5(5) . . . . ?
C88 C89 C90 C91 0.1(6) . . . . ?
C94 C89 C90 C91 -179.8(4) . . . . ?
C89 C90 C91 C92 -0.5(6) . . . . ?
C90 C91 C92 C93 0.2(6) . . . . ?
C91 C92 C93 C88 0.5(6) . . . . ?
C91 C92 C93 C97 -178.0(4) . . . . ?
C89 C88 C93 C92 -0.8(5) . . . . ?
N6 C88 C93 C92 178.2(3) . . . . ?
C89 C88 C93 C97 177.6(3) . . . . ?
N6 C88 C93 C97 -3.4(5) . . . . ?
C90 C89 C94 C95 -61.3(5) . . . . ?
C88 C89 C94 C95 118.7(4) . . . . ?
C90 C89 C94 C96 62.4(5) . . . . ?
C88 C89 C94 C96 -117.5(4) . . . . ?
C92 C93 C97 C98 75.9(10) . . . . ?
C88 C93 C97 C98 -102.5(10) . . . . ?
C92 C93 C97 C99 -54.4(10) . . . . ?
C88 C93 C97 C99 127.2(10) . . . . ?
C92 C93 C97 C99A -69.9(13) . . . . ?
C88 C93 C97 C99A 111.7(13) . . . . ?
C92 C93 C97 C98A 46.1(10) . . . . ?
C88 C93 C97 C98A -132.3(10) . . . . ?
C107 C102 C103 C104 0.9(5) . . . . ?
C101 C102 C103 C104 -178.3(3) . . . . ?
C102 C103 C104 C105 -0.3(6) . . . . ?
C103 C104 C105 C106 0.0(5) . . . . ?
C103 C104 C105 C108 -179.7(3) . . . . ?
C104 C105 C106 C107 -0.4(5) . . . . ?
C108 C105 C106 C107 179.3(3) . . . . ?
C105 C106 C107 C102 1.0(5) . . . . ?
C103 C102 C107 C106 -1.3(5) . . . . ?
C101 C102 C107 C106 177.9(3) . . . . ?
C104 C105 C108 F9 -19.7(5) . . . . ?
C106 C105 C108 F9 160.6(3) . . . . ?
C104 C105 C108 F7 -141.2(3) . . . . ?
C106 C105 C108 F7 39.1(4) . . . . ?
C104 C105 C108 F8 100.1(4) . . . . ?
C106 C105 C108 F8 -79.6(4) . . . . ?

_refine_diff_density_max         3.208
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.089

